The application of an atomic Hartree-Fock-Slater method is exposed in the present work for the simultaneous obtainment of all parameters used in the extended Hueckel method with charge interaction (IEH): The diagonal elements of the Hamiltonian, the constants of the quadratic relation between. (Author). 16 refs., 3 tabs
In preparation for work with aqueous electrolytes at above saturation pressures and at temperatures to 3500C, an equation was developed for the representation of the dielectric constant of water over this range. With this equation and an equation of state for water, the Debye--Hueckel limiting law parameters for osmotic and activity coefficients, enthalpies, heat capacities, volumes, compressibilities, and expansibilities were calculated and are presented. 5 figures, 4 tables
Calculation of complex band structure for low symmetry lattices
Srivastava, Manoj; Zhang, Xiaoguang; Cheng, Hai-Ping
2009-03-01
Complex band structure calculation is an integral part of a first-principles plane-wave based quantum transport method. [1] The direction of decay for the complex wave vectors is also the transport direction. The existing algorithm [1] has the limitation that it only allows the transport direction along a lattice vector perpendicular to the basal plane formed by two other lattice vectors, e.g., the c-axis of a tetragonal lattice. We generalize this algorithm to nonorthogonal lattices with transport direction not aligned with any lattice vector. We show that this generalization leads to changes in the boundary conditions and the Schrodinger's equation projected to the transport direction. We present, as an example, the calculation of the complex band structure of fcc Cu along a direction perpendicular to the (111) basal plane. [1] Hyoung Joon Choi and Jisoon Ihm, Phys. Rev. B 59, 2267 (1999).
Relativistic Band Calculation and the Optical Properties of Gold
Christensen, N Egede; Seraphin, B. O.
1971-01-01
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......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...... 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...
Emission bands of phosphorus and calculation of band structure of rare earth phosphides
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
One approach to adiabatic population transfer by Hueckel molecular orbital theory
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 π-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
Takahashi, M. [Ajinomoto Central Research Lab., Kawasaki (Japan); Bracken, P.; Cizek, J.; Paldus, J. [Univ. of Waterloo, Ontario (Canada)
1995-03-05
The perturbation expansion coefficients for the ground-state energy of the half-filled one-dimensional Hubbard model with N = 4{sub {nu}} + 2, ({nu} = 1,2,...) sites and satisfying cyclic boundary conditions were calculated in the Hueckel limit (U/{beta} {r_arrow} 0), where {beta} designates the one-electron hopping or resonance integral, and U, the two-electron on-site Coulomb integral. This was achieved by solving-order by order-the Lieb-Wu equations, a system of transcendental equations that determines the set of quasi-momenta (k{sub i}) and spin variable {tau}{sub {alpha}} for this model. The exact values for these quantities were found for the N = 6 member ring up to the 20th order in terms of the coupling constant B = U/2{beta}, as well as numerically for 10 {le} N {le} 50, and the N = 6 Lieb-Wu system was reduced to a system of sextic algebraic equations. These results are compared with those of the infinite system derived analytically by Misurkin and Ovchinnikov. It is further shown how the results of this article can be used for the interpolation by the root of a polynomial. It is demonstrated that a polynomial of relatively small degree provides a very good approximation for the energy in the intermediate coupling region. 20 refs., 3 tabs.
Self-consistent Hartree energy band calculation for manganese oxide (MnO)
A self-consistent Hartree energy band calculation was done for the MnO crystal using the linear combination of atomic orbitals (LCAO) method. Gaussian type atomic orbitals were used in the LCAO method. This calculation was done for paramagnetic MnO with the NaCl lattice structure. The results show that the energy bands around the Fermi level of MnO are unusually flat, meaning that the electrons in this region are strongly localized. Therefore short range correlation was added to the results of this band calculation. The short range correlation effects were added by calculating atomic type corrections to the original band structure. The results of this correlation calculation show that a large amount of energy is required to excite an electron from the Mn 3d band. Therefore the lowest excitation (the one that requires the least energy) is an excitation from the top of the O 2p band to the Fermi level. This yields a fundamental band gap of 4.8 eV which is in good agreement with optical absorption experiments. This fundamental band gap of 4.8 eV implies that MnO is an insulator, in agreement with conductivity experiments. The Hartree results for the valence bands of MnO agree very well with the results of photoemission experiments. In comparison to the photoemission data, the results of the self-consistent Hartree calculation are an order of magnitude better than the results of the only other band calculation for MnO. Comparison with band calculations for other transition metal oxides (other than MnO) imply that with a good self-consistent Hartree energy band calculation for MnO can be superior
IBM-2 calculation of band mixing in 132Ba
The band crossing in 132Ba has been investigated by using the interacting boson model. A broken neutron pair has been coupled to a collective boson core. The boson-fermion interaction hamiltonian contains terms which can transform a boson into a pair of quasiparticles and vice versa. The parameters were partly determined by fitting the collective states of 132,134Ba and the yrast states of 131Ba. The energy backbending has been satisfactorily reproduced. Good agreement of the electromagnetic moments has been reached. The structure of the wave functions has been discussed. (author)
First-principle band calculation of ruthenium for various phases
Watanabe, S; Kai, T; Shiiki, K
2000-01-01
The total energies and the magnetic moments of Ru for HCP, BCC, FCC, BCT structures were calculated by using a first-principle full-potential linearized augmented plane-wave (FLAPW) method based on the generalized gradient approximation (GGA). HCP has the lowest energy among the structures calculated, which agrees with the experimental result that HCP is the equilibrium phase of Ru. The total energy of BCT Ru has the local minimum at c/a=sq root 2 (FCC) with a=5.13 au, c=7.25 au and c/a=0.83 with a=6.15 au, c=5.11 au. It is pointed out that these phases are possibly metastable. The BCC structure, which corresponds to BCT with a=c=5.78 au, is unstable because it is at a saddle point of the total energy. BCT Ru of c/a<1 has a magnetic moment at the stable volume.
Calculation of the Energy Band Diagram of a Photoelectrochemical Water Splitting Cell
Cendula, Peter; Tilley, S. David; Girnenez, Sixto; Bisquert, Juan; Schmid, Matthias; Graetzel, Michael; Schumachert, Juergen O.
2014-01-01
A physical model is presented for the semiconductor electrode of a photoelectrochemical cell. The model accounts for the potential drop in the Helmholtz layer and thus enables description of both band edge pinning and unpinning. The model is based on the continuity equations for charge carriers and direct charge transfer from the energy bands to the electrolyte. A quantitative calculation of the position of the energy bands and the variation of the quasi-Fermi levels in the semiconductor with...
Boorse, R.S.
1993-01-01
Methods of chemical synthesis and theoretical calculation was used to form new materials that have improved adhesion of a thin metal film to a ceramic. Two goals of this investigation were to develop new synthesis of metal-ceramic couples with improved adhesion between the two components and a fundamental understanding of the chemical factors that affect adhesion. Extended Hueckel calculations were performed on a series of Pt- and NiPt-NiO metal-ceramic couples to examine bonding. The calculations showed an 5 fold increase in adhesion energy in NiPt-NiO over Pt-NiO. Bonding across the interface is found to decrease with increased electron donation as interfacially antibonding orbitals are filled. The synthesis of (Al[sub 1[minus]x]Cr[sub x])[sub 2]O[sub 3] mixed metal oxide powders and coatings by sol-gel methodology utilizing three chromium precursors is reported. Thus, Al[Cr(CO)[sub 3]C[sub 5]H[sub 5
Perturbation method for calculation of narrow-band impedance and trapped modes
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
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)
Band Structure Calculation of MnxCoyFe3-x-yO4
Rosenson, A.; Tailhades, Ph.
1997-01-01
Electronic band structure of MnxCoyFe3-x-yO4 has been calculated in high symmetrical points and lines of the first Brillouin zone within the scope one-electron quasirelativistic pseudopotential approach. Atomic potential form-factors have been calculated in accordance with modified LCAO method. Dependence of energy gap Eg=Eg(x,y) against Mn, Co and Fe concentrations is calculated and presented.
Definition of two band parameters for use in photon transport calculations
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)
Model calculation of oscillatory magnetic breakdown in metals with multiply degenerate bands
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.
Emergence of rotational bands in ab initio no-core configuration interaction calculations
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.
Dielectric band structure of crystals: General properties, and calculations for silicon
We shift the dielectric band structure method, orginially proposed by Baldereschi and Tosatti for the description of microscopic electronic screening in crystals. Some general properties are examined first, including the requirements of causality and stability. The specific test case of silicon is then considered. Dielectric bands are calculated, according to several different prescriptions for the construction of the dielectric matrix. It is shown that the results allow a very direct appraisal of the screening properties of the system, as well as of the quality of the dielectric model adopted. The electronic charge displacement induced by γsub(25') and 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)
王学滨
2004-01-01
A method for calculation of temperature distribution in adiabatic shear band is proposed in terms of gradient-dependent plasticity where the characteristic length describes the interactions and interplaying among microstructures. First, the increment of the plastic shear strain distribution in adiabatic shear band is obtained based on gradient-dependent plasticity. Then, the plastic work distribution is derived according to the current flow shear stress and the obtained increment of plastic shear strain distribution. In the light of the well-known assumption that 90% of plastic work is converted into the heat resulting in increase in temperature in adiabatic shear band, the increment of the temperature distribution is presented. Next, the average temperature increment in the shear band is calculated to compute the change in flow shear stress due to the thermal softening effect. After the actual flow shear stress considering the thermal softening effect is obtained according to the Johnson-Cook constitutive relation, the increment of the plastic shear strain distribution, the plastic work and the temperature in the next time step are recalculated until the total time is consumed. Summing the temperature distribution leads to rise in the total temperature distribution. The present calculated maximum temperature in adiabatic shear band in titanium agrees with the experimental observations. Moreover, the temperature profiles for different flow shear stresses are qualitatively consistent with experimental and numerical results. Effects of some related parameters on the temperature distribution are also predicted.
Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures
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
Band gap calculation and photo catalytic activity of rare earths doped rutile TiO2
BIAN Liang; SONG Mianxin; ZHOU Tianliang; ZHAO Xiaoyong; DAI Qingqing
2009-01-01
The density of states (DOS) of 17 kinds of rare earths (RE) doped futile TiO2 was by using fast-principles density functional the-ory (DFF) calculation. The band gap widths of RE doped rutile TiO2 were important factors for altering their absorbing wavelengths. The results show that RE ions could obviously reduce the band gap widths and form of energy of rutile TiO2 except Lu, Y, Yb and Sc, and the order of absorbing wavelengths of RE doped rutile TiO2 were the same as that of the results of calculation. The ratio of RE dopant was an-other important factor for the photo catalytic activity of RE doped rutile TiO2, and there was an optimal ratio of dopant. There was a constant for predigesting the calculation difficulty, respectively, which were 0.5mol.% and 100 mol-1 under supposition. The band gap widths of RE doped rutile TiO2 by DFT calculation were much larger than that by experiment. Finally, by transferring the calculation values to experiment values, it could be found and predicted that RE enlarged obviously the absorbing wavelengh of futile TiO2. In addition, the degree of RE ions edging out the Ti atom using the parameters of RE elements was computed.
Calculation of isotopic profile during band displacement on ion exchange resins
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)
Inverse dispersion method for calculation of complex photonic band diagram and PT symmetry
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.
Band gap engineering of early transition-metal-doped anatase TiO₂: first principles calculations.
Li, C; Zhao, Y F; Gong, Y Y; Wang, T; Sun, C Q
2014-10-21
The thermal stability and electronic structures of anatase TiO2 doped with early transition metals (TM) (group III-B = Sc, Y and La; group IV-B = Zr and Hf; group V-B = V, Nb and Ta) have been studied using first principles calculations. It was found that all doped systems are thermodynamically stable, and their band gaps were reduced by 1-1.3 eV compared to pure TiO2. Doping with transition metals affects the strength of the hybrid orbital of TM-O bonding, and the band gap increases approximately linearly with the MP value of TM-O bonding. PMID:25183457
We have performed a numerical solution for band structure of an Abrikosov vortex lattice in type-II superconductors forming a periodic array in two dimensions for applications of incorporating the photonic crystals concept into superconducting materials with possibilities for optical electronics. The implemented numerical method is based on the extensive numerical solution of the Ginzburg-Landau equation for calculating the parameters of the two-fluid model and obtaining the band structure from the permittivity, which depends on the above parameters and the frequency. This is while the characteristics of such crystals highly vary with an externally applied static normal magnetic field, leading to nonlinear behavior of the band structure, which also has nonlinear dependence on the temperature. The similar analysis for every arbitrary lattice structure is also possible to be developed by this approach as presented in this work. We also present some examples and discuss the results
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.
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.
k.p Parameters with Accuracy Control from Preexistent First-Principles Band Structure Calculations
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).
The calculation of the band structure in 3D phononic crystal with hexagonal lattice
Aryadoust, Mahrokh; Salehi, H. [University of Shahid Chamran, Ahvaz (Iran, Islamic Republic of). Dept. of Physics
2015-07-01
In this article, the propagation of acoustic waves in the phononic crystals (PCs) of three dimensions with the hexagonal (HEX) lattice is studied theoretically. The PCs are constituted of nickel (Ni) spheres embedded in epoxy. The calculations of the band structure and the density of states are performed using the plane wave expansion (PWE) method in the irreducible part of the Brillouin zone (BZ). In this study, we analyse the dependence of the band structures inside (the complete band gap width) on c/a and filling fraction in the irreducible part of the first BZ. Also, we have analysed the band structure of the ALHA and MLHKM planes. The results show that the maximum width of absolute elastic band gap (AEBG) (0.045) in the irreducible part of the BZ of HEX lattice is formed for c/a=6 and filling fraction equal to 0.01. In addition, the maximum of the first and second AEBG widths are 0.0884 and 0.0474, respectively, in the MLHKM plane, and the maximum of the first and second AEBG widths are 0.0851 and 0.0431, respectively, in the ALHA plane.
Band-gap shrinkage calculations and analytic model for strained bulk InGaAsP
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.
Band-gap shrinkage calculations and analytic model for strained bulk InGaAsP
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)
Model calculation of N2 Vegard-Kaplan band emissions in Martian dayglow
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 ...
Band-structure calculations and structure-factor estimates of Cu - their complementarity
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.)
Isotopic selectivity calculations are carried out for minor calcium isotopes against the major isotope 40Ca for the single-resonance two-step and double-resonance three-step photoionization schemes with narrow-band lasers by using spectral simulation (SS) and modified spectrum (MS) approaches. The results of these calculations are compared with the density matrix (DM) results reported in the literature. It is noted that the values of isotopic selectivity from the SS approach do not agree with those from the DM approach whereas the MS approach, considering hole burning in the Doppler-broadened atomic spectrum, predicts selectivity values which are in good agreement with the DM results. It is argued that one can adequately use the simple MS approach rather than the complex DM approach for the calculation of isotopic selectivity of multi-step photoionization with single-frequency lasers. (author)
Calculation Method for Flight Limit Load of V-band Clamp Separation Shock
Iwasa, Takashi; Shi, Qinzhong
A simplified calculation method for estimating a flight limit load of the V-band clamp separation shock was established. With this method, the flight limit load is estimated through addition of an appropriate envelope margin to the results acquired with the simplified analysis method proposed in our previous paper. The envelope margin used in the method was calculated based on the reviews on the differences observed between the results of a pyroshock test and the analysis. Using the derived envelope margin, a calculating formula of the flight limit load, which envelopes the actual pyroshock responses with a certain probability, was developed. Based on the formula, flight limit loads for several actual satellites were estimated and compared to the test results. The comparative results showed that the estimated flight limit loads appropriately envelope the test results, which confirmed the effectiveness of the proposed method.
Bloch mode synthesis: Ultrafast methodology for elastic band-structure calculations
Krattiger, Dimitri; Hussein, Mahmoud I.
2014-12-01
We present a methodology for fast band-structure calculations that is generally applicable to problems of elastic wave propagation in periodic media. The methodology, called Bloch mode synthesis, represents an extension of component mode synthesis, a set of substructuring techniques originally developed for structural dynamics analysis. In Bloch mode synthesis, the unit cell is divided into interior and boundary degrees-of-freedom, which are described, respectively, by a set of normal modes and a set of constraint modes. A combination of these mode sets then forms a reduced basis for the band structure eigenvalue problem. The reduction is demonstrated on a phononic-crystal model and a locally resonant elastic-metamaterial model and is shown to accurately predict the frequencies and Bloch mode shapes with a dramatic decrease in computation time in excess of two orders of magnitude.
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
Friedrich, C.; Müller, M.C.T.D.; Blügel, S.
2011-01-01
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-self-consistent GW approximation, that agreed surprisingly well with experiment while deviating strongly from previous studies. They showed that a very large number of empty bands is necessary to converge the gap. We reexamine the GW calculation with the full-potential linearized augmented-plane-wave method and find that even with 3000 bands the band gap is no...
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.
D. P. Samajdar
2014-01-01
Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.
First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2
HOU Xing-Gang; LIU An-Dong; HUANG Mei-Dong; LIAO Bin; WU Xiao-Ling
2009-01-01
The electronic structures of Ag-doped rutile and anatase TiO2 are studied by first-principles band calculations based on density funetionai theory with the full-potentiai linearized-augraented-plane-wave method.New occupied bands ore found between the band gaps of both Ag-doped rutile and anatase TiO2.The formation of these new bands Capri be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption.
Polfus, Jonathan M; Bjørheim, Tor S; Norby, Truls; Haugsrud, Reidar
2012-09-01
The nitrogen related defect chemistry and electronic structure of wide band gap oxides are investigated by density functional theory defect calculations of N(O)(q), NH(O)(×), and (NH2)(O)(·) as well as V(O)(··) and OH(O)(·) in MgO, CaO, SrO, Al(2)O(3), In(2)O(3), Sc(2)O(3), Y(2)O(3), La(2)O(3), TiO(2), SnO(2), ZrO(2), BaZrO(3), and SrZrO(3). The N(O)(q) acceptor level is found to be deep and the binding energy of NH(O)(×) with respect to N(O)' and (OH(O)(·) is found to be significantly negative, i.e. binding, in all of the investigated oxides. The defect structure of the oxides was found to be remarkably similar under reducing and nitriding conditions (1 bar N(2), 1 bar H(2) and 1 × 10(-7) bar H(2)O): NH(O)(×) predominates at low temperatures and [N(O)'] = 2[V(O)(··) predominates at higher temperatures (>900 K for most of the oxides). Furthermore, we evaluate how the defect structure is affected by non-equilibrium conditions such as doping and quenching. In terms of electronic structure, N(O)' is found to introduce isolated N-2p states within the band gap, while the N-2p states of NH(O)(×) are shifted towards, or overlap with the VBM. Finally, we assess the effect of nitrogen incorporation on the proton conducting properties of oxides and comment on their corrosion resistance in nitriding atmospheres in light of the calculated defect structures. PMID:22828729
Voltage effect in PTCR ceramics: Calculation by the method of tilted energy band
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.
Hybrid functional calculations on the band gap bowing parameters of In x Ga1‑x N
Mei, Lin; Yixu, Xu; Jianhua, Zhang; Shunqing, Wu; Zizhong, Zhu
2016-04-01
The electronic band structures and band gap bowing parameters of In x Ga1‑x N are studied by the first-principles method based on the density functional theory. Calculations by employing both the Heyd-Scuseria-Ernzerh of hybrid functional (HSE06) and the Perdew-Burke-Ernzerhof (PBE) one are performed. We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of In x Ga1‑x N alloy decreases considerably when the In constituent x increases. It is the interactions of s–s and p–p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters. Project supported by the National Natural Science Foundation of China (Nos. 11204257, 21233004) and the China Postdoctoral Science Foundation (No. 2012M511447).
Empiric k·p Hamiltonian calculation of the band-to-band photon absorption in semiconductors
The Empiric k·p Hamiltonian method is usually applied to nanostructured semiconductors. In this paper, it is applied to a homogeneous semiconductor in order to check the adequacy of the method. In this case, the solutions of the diagonalized Hamiltonian, as well as the envelope functions, are plane waves. The procedure is applied to the GaAs and the interband absorption coefficients are calculated. They result in reasonable agreement with the measured values, further supporting the adequacy of the Empiric k·p Hamiltonian method
Yang Ping; Li Pei; Zhang Li-Qiang; Wang Xiao-Liang; Wang Huan; Song Xi-Fu; Xie Fang-Wei
2012-01-01
The lattice,the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by firstprinciples calculations.The results show that the lattice constants change linearly with stress.Band gaps are broadened linearly as the uniaxial compressive stress increases.The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction,and the reason for band gap of n-type ZnO changing with stress is also explained.The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy.However,when the energy is higher than 4.0 eV,the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears.There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV.The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO,which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.
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 Γ, 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.
Zacharias, Marios; Giustino, Feliciano
2016-08-01
Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.
The band structures of III-V semiconductors (InP, InAs, InSb, GaAs, and GaSb) are calculated using the HSE06 hybrid functional, GW, and local potentials optimized for the description of band gaps. We show that the inclusion of a quarter of the exact HF exchange allows to predict accurate direct band gaps for InP, InAs, and InSb, i.e., 1.48, 0.42, 0.28 eV, in good agreement with recent experiments, i.e., 1.42, 0.42, 0.24 eV, respectively. The calculated effective masses and Luttinger parameters are also in reasonable agreement with experiment, although a tendency towards underestimation is observed with increasing anion mass. In order to find more efficient methods than hybrid functionals, the modified Becke-Johnson exchange potential is also employed to calculate the effective masses. The agreement of the effective masses with experiment is comparable to the one obtained with the HSE06 hybrid functional. Therefore, this opens a way to model band structures of much large systems than possible using hybrid functionals.
The paper presents two ways of improving the Jacobi–Davidson method for calculating the eigenvalues and eigenvectors described by eight-band k · p model for quantum dots and other low dimensional structures. First, the method is extended by the application of time reversal symmetry operator. This extension allows efficient calculations of the twofold degeneracy present in the multiband k · p model and other interior eigenvalues. Second, the preconditioner for the indefinite matrix which comes from the discretization of the eight band k · p Hamiltonian is presented. The construction of this preconditioner is based on physical considerations about energy band structure in the k · p model. On the basis of two real examples, it is shown that the preconditioner can significantly shorten the time needed to calculate the interior eigenvalues, despite the fact that the memory usage of the preconditioner and Hamiltionian is comparable. Finally, some technical details for implementing the eight band k · p Hamiltonian and the eigensolver are provided
Schottky barrier formation and band bending revealed by first- principles calculations
Jiao, Yang; Hellman, Anders; Fang, Yurui; Gao, Shiwu; Käll, Mikael
2015-06-01
The formation of a Schottky barrier at the metal-semiconductor interface is widely utilised in semiconductor devices. With the emerging of novel Schottky barrier based nanoelectronics, a further microscopic understanding of this interface is in high demand. Here we provide an atomistic insight into potential barrier formation and band bending by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped rutile titania in contact with gold (Au/Nb:TiO2). The local Schottky barrier height is found to vary between 0 and 1.26 eV depending on the position of the dopant. The band bending is caused by a dopant induced dipole field between the interface and the dopant site, whereas the pristine Au/TiO2 interface does not show any band bending. These findings open the possibility for atomic scale optimisation of the Schottky barrier and light harvesting in metal-semiconductor nanostructures.
Mathew, Xavier
2000-07-01
In recent years there has been an increased interest in flexible, lightweight photovoltaic modules based on thin metallic substrates. This paper reports some optoelectronic properties of electrodeposited CdTe thin films grown onto lightweight stainless steel (SS) foils. The optoelectronic properties were investigated with Schottky barriers of Au/CdTe/SS structure. The influence of the built-in potential of the Schottky junction on the bulk and the interface recombination of the photo-generated minority carriers is explained with the existing models. The voltage-dependent collection functions influence the photocurrent of the devices in both short- and long-wavelength regions of the spectrum. It is observed that in the photovoltaic mode the contribution due to the collection functions depends on the open-circuit voltage of the device. Au/CdTe Schottky devices, having higher open-circuit voltage, exhibit a better response in the long wavelength region. This is due to the efficient collection of the carriers generated in the bulk of the film and in such devices the contribution from the bulk collection function is higher. The enhancement in the bulk collection function causes a shift in the response of the device to higher wavelengths giving lower values for the calculated band gap. Due to this dependence of the long wavelength response on the open-circuit voltage of the devices, the band gap calculated from the photocurrent of different Schottky devices gives different values for the band gap of the material. Thus the method of calculating the band gap from the photocurrent of Schottky devices can lead to erroneous conclusions regarding the band gap of the material.
Reflectivity calculated for a 3D silicon photonic band gap crystal with finite support
Devashish, D; van der Vegt, J J W; Vos, Willem L
2016-01-01
We study numerically the reflectivity of three-dimensional (3D) photonic crystals with a complete 3D photonic band gap, with the aim to interpret recent experiments. We employ the finite element method to study crystals with the cubic diamond-like inverse woodpile structure. The high-index backbone has a dielectric function similar to silicon. We study crystals with a range of thicknesses up to ten unit cells ($L \\leq 10 c$). The crystals are surrounded by vacuum, and have a finite support as in experiments. The polarization-resolved reflectivity spectra reveal Fabry-P{\\'e}rot fringes related to standing waves in the finite crystal, as well as broad stop bands with nearly $100~\\%$ reflectivity, even for thin crystals. From the strong reflectivity peaks, it is inferred that the maximum reflectivity observed in experiments is not limited by finite size. The frequency ranges of the stop bands are in excellent agreement with stop gaps in the photonic band structure, that pertain to infinite and perfect crystals. ...
Comparison of CONDOR, FCI and MAFIA Calculations for a 150MW S-Band Klystron with Measurements
Sprehn, Daryl W
2003-06-11
To facilitate the design of high power klystrons an investigation into the reliability and accuracy of three modern particle-in-cell codes was performed. A 150 MW S-band klystron for which measurements were available was used for this comparison. The field calculations of the particle-in-cell codes are based on a finite difference time domain scheme, and use a port approximation to speed up the convergence to steady state. However, they differ in many details (e.g. calculation of E, B or A, {psi}; space charge correction; 2D or 3D modeling of output cavity).
Constrained Nudged Elastic Band calculation of the Peierls barrier with atomic relaxations
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
Electron momentum density and band structure calculations of {alpha}- and {beta}-GeTe
Vadkhiya, Laxman [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Arora, Gunjan [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313002, Rajasthan (India); Rathor, Ashish [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)
2011-12-15
We have measured isotropic experimental Compton profile of {alpha}-GeTe by employing high energy (662 keV) {gamma}-radiation from a {sup 137}Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of {alpha}- and {beta}-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT. - Highlights: > Compton profile of {alpha}-GeTe using a 20 Ci {sup 137}Cs Compton spectrometer. > Compared experimental Compton data with density functional theory. > Reported energy bands and density of states of {alpha}- and {beta}-GeTe. > EVED profiles analysed to check the covalent character.
Momentum-dependent band spin splitting in semiconducting MnO2: a density functional calculation.
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
Band-gap corrected density functional theory calculations for InAs/GaSb type II superlattices
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
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.
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)
Christensen, N. Egede; Feuerbacher, B.
1974-01-01
photoemission spectra from W single crystals. The nondirect as well as the direct models for bulk photoemission processes are investigated. The emission from the three low-index surfaces (100), (110), and (111) exhibits strong dependence on direction and acceptance cone. According to the present band model...... there should essentially be no emission normal to the (110) face for photon energies between 9.4 and 10.6 eV. Experimental observation of emission in this gap, however, implies effects not included in the simple bulk models. In particular, effects arising from surface emission have been considered, i.......e., emission of those electrons which are excited in a single-step process from initial states near the surface to final states outside the crystal. The electrons that are emitted from the surface in directions perpendicular to the crystal planes carry information on the one-dimensional surface density of...
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.
Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing
2016-01-01
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 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. PMID:26928583
Lu, Jing Tao; Christensen, Rasmus Bjerregaard; Foti, Giuseppe;
2014-01-01
We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles calculations of IETS line shapes for molecular junctions clo...
Density functional calculation of band-parameters for boron nitride at normal and high pressures
The present work employs the total-energy pseudopotential technique within the framework of the density-functional theory with both the local-density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation functional so as to calculate the structural, electronic, chemical bonding and elastic properties of BN in the zinc-blende structure at normal and high pressures. The results are generally in good agreement with the available experimental data. We found that in many cases (except may be for elastic constants) the GGA improves agreement with experiment. The calculations showed that the transition pressure for BN from the zinc-blende phase to the rocksalt phase is much smaller than previously reported theoretical values
Metal-ceramic interface adhesion: Band structure calculations on Pt-NiO couples
Boorse, R.S.; Burlitch, J.M.; Hoffmann, R.; Alemany, P. (Cornell Univ., Ithaca, NY (United States))
1993-04-01
A problem of critical technological importance and fundamental scientific interest in materials science and materials engineering is that of adhesion between metals and ceramics. metal-ceramic adhesion is important to such industrial areas as microelectronics, catalysts, protective coatings for metals and metal-ceramic composite materials. Under certain annealing conditions Pt-NiO couples form NiPt intermetallic layers at the interface. It has been suggested that an observed 4-fold increase in the ultimate shear strength of the interface upon inclusion of a 1-nm-thick NiPt interlayer is caused by metal-oxygen bonding at the interface. Extended Huckel calculations, within the tight-binding formalism, have been performed on a series of Pt- and NiPt-NiO metal-ceramic couples to elucidate the nature of the bonding at these interfaces. the calculations showed an approximately 5-fold increase in adhesion energy in NiPt-NiO over Pt-NiO. This attributed to the more efficient electron donating capability of nickel compared to that of platinum. Bonding across the interface is found to decrease with increased electron donation as interfacially antibonding orbitals are filled. Theoretical reasons for the eventual mechanical failure in the oxide component are adduced. 25 refs., 7 figs., 3 tabs.
The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll
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); Rätsep, 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.
Inelastic scattering of electrons in a crystalline environment may be represented by a complex non-hermitian potential. Completed generalised expressions for this inelastic electron scattering potential matrix, including virtual inelastic scattering, are derived for outer-shell electron and plasmon excitations. The relationship between these expressions and the general anisotropic dielectric response matrix of the solid is discussed. These generalised expressions necessarily include the off-diagonal terms representing effects due to departure from translational invariance in the interaction. Results are presented for the diagonal back structure dependent inelastic and virtual inelastic scattering potentials for Si, from a calculation of the inverse dielectric matrix in the random phase approximation. Good agreement is found with experiment as a function of incident energies from 10 eV to 100 keV. Anisotropy effects and hence the interaction de localisation represented by the off-diagonal scattering potential terms, are found to be significant below 1 keV. 38 refs., 2 figs
Coehoorn, R.; Haas, C.; Dijkstra, J.; Flipse, C.J.F.; de Groot, R. A.; Wold, A.
1987-01-01
The band structures of the semiconducting layered compounds MoSe2, MoS2, and WSe2 have been calculated self-consistently with the augmented-spherical-wave method. Angle-resolved photoelectron spectroscopy of MoSe2 using He I, He II, and Ne I radiation, and photon-energy-dependent normal-emission photoelectron spectroscopy using synchrotron radiation, show that the calculational results give a good description of the valence-band structure. At about 1 eV below the top of the valence band a dis...
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.
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.
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.
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.
Svane, Axel; Christensen, Niels Egede; Cardona,, M.;
2010-01-01
The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW...
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.
1978-01-01
Various methods for calculating the transmission functions of the 15 micron CO2 band are described. The results of these methods are compared with laboratory measurements. It is found that program P4 provides the best agreement with experimental results on the average.
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 β-(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 Γ-B-direction, which differs from that obtained by the extended Hückel 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 Hückel 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 Hückel 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 Hückel model. Anion dependence of Tc is qualitatively consistent with the experimental observation.
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.
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...
Gumhalter, Branko; Kovač, Vjekoslav; Caruso, Fabio; Lambert, Henry; Giustino, Feliciano
2016-07-01
Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of these two theoretical approaches. While the GW-plus-cumulant approach has proven successful in interpreting photoemission spectroscopy data in solids, the formal connection between the two methods has not been investigated in detail. By introducing a general bijective integral representation of the cumulants, we can rigorously identify at which point these two approximations can be connected for the paradigmatic model of quasiparticle interaction with the dielectric response of the system that has been extensively exploited in recent interpretations of the satellite structures in photoelectron spectra. We establish a protocol for consistent practical implementation of the thus established GW +cumulant scheme and illustrate it by comprehensive state-of-the-art first-principles calculations of intrinsic angle-resolved photoemission spectra from Si valence bands.
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.
Datta, Soumendu, E-mail: soumendu@bose.res.in; Baral, Sayan; Mookerjee, Abhijit [Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098 (India); Kaphle, Gopi Chandra [Central Department of Physics, Tribhuvan University, Kathmandu (Nepal)
2015-08-28
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){sub 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){sub 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.
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
Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations
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)
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.
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
Petrenko, Taras; Neese, Frank
2012-12-21
In this work, an improved method for the efficient automatic simulation of optical band shapes and resonance Raman (rR) intensities within the "independent mode displaced harmonic oscillator" is described. Despite the relative simplicity of this model, it is able to account for the intensity distribution in absorption (ABS), fluorescence, and rR spectra corresponding to strongly dipole allowed electronic transitions with high accuracy. In order to include temperature-induced effects, we propose a simple extension of the time dependent wavepacket formalism developed by Heller which enables one to derive analytical expressions for the intensities of hot bands in ABS and rR spectra from the dependence of the wavepacket evolution on its initial coordinate. We have also greatly optimized the computational procedures for numerical integration of complicated oscillating integrals. This is important for efficient simulations of higher-order rR spectra and excitation profiles, as well as for the fitting of experimental spectra of large molecules. In particular, the multimode damping mechanism is taken into account for efficient reduction of the upper time limit in the numerical integration. Excited state energy gradient as well as excited state geometry optimization calculations are employed in order to determine excited state dimensionless normal coordinate displacements. The gradient techniques are highly cost-effective provided that analytical excited state derivatives with respect to nuclear displacements are available. Through comparison with experimental spectra of some representative molecules, we illustrate that the gradient techniques can even outperform the geometry optimization method if the harmonic approximation becomes inadequate. PMID:23267471
Vaitheeswaran, G.; Kanchana, V.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Christensen, N. E.
2016-08-01
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.
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
Baldacchini, G; Grassano, U M; Scacco, A; Petrova, P; Mladenova, M; Ivanovich, M; Georgiev, M
2007-01-01
We carried out numerical calculations by an extended-Hueckel program in order to check the analytical results reported in the preceding Part I and Part II. We typically consider alkali halide clusters composed of some tens of constituent atoms to calculate electronic energies under static conditions or versus the displacements of particular atoms. Among other things, the off-center displacement of substitutional Li+ impurity in most alkali halides is evidenced. The trigonometric profile of the rotational barriers is also confirmed for KCl.
Calculation of equilibria at elevated temperatures using the MINTEQ geochemical code
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.
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.
Bannikov, V. V.; Shein, I. R.; Ivanovskii, A. L.
2011-01-01
First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO. These compounds were found to be semimetals and may be viewed as "intermediate" systems between two main isostructural groups of superconducting and semiconducting 1111 phases. The Th 5f states participate actively in the formation of valence bands ...
Otsura, Takanori; Nakatsuka, Emi; Nagase, Takashi; Kobayashi, Takashi; Naito, Hiroyoshi
2016-04-01
The power conversion efficiencies (PCEs) as a function of band gap energies and the lowest unoccupied molecular orbital (LUMO) levels of donor materials are studied in bulk-heterojunction organic solar cells (OSCs) fabricated from donor materials and fullerene acceptors. The PCEs of [6,6]-pheynl-C61-butyric acid methyl ester (PC61BM) and [6,6]-pheynl-C71-butyric acid methyl ester (PC71 BM) based OSCs blended with donor materials under the Air Mass 1.5 (AM1.5) spectrum are calculated. In the calculation, the short circuit current densities are determined by band gap energies of donor materials and the open circuit voltages are derived from the difference between the highest occupied molecular orbital (HOMO) levels of donor materials and LUMO levels of PC61BM and PC71 BM. The calculation is in good agreement with the experiments. The PCEs under a fluorescent lamp are also calculated. The calculated PCEs of PC71 BM based OSCs under a fluorescent lamp are higher than those under the AM1.5 spectrum by a factor of 2. The PCEs of thieno [3,4-b] thiophene and benzodithiophene (PTB7):PC71BM based OSCs are studied under the AM1.5 spectrum and a fluorescent lamp spectrum and are consistent with the calculation. PMID:27451630
Comparing LDA-1/2, HSE03, HSE06 and G0W0 approaches for band gap calculations of alloys
It has long been known that the local density approximation and the generalized gradient approximation do not furnish reliable band gaps, and one needs to go beyond these approximations to reliably describe these properties. Among alternatives are the use of hybrid functionals (HSE03 and HSE06 being popular), the GW approximation or the recently proposed LDA-1/2 method. In this work, we compare rigorously the performance of these four methods in describing the band gaps of alloys, employing the generalized quasi-chemical approach to treat the disorder of the alloy and to obtain judiciously the band gap for the entire compositional range. Zincblende InGaAs and InGaN were chosen as prototypes due to their importance in optoelectronic applications. The comparison between these four approaches was guided both by the agreement between the predicted band gap and the experimental one, and by the demanded computational effort (time and memory). We observed that the HSE06 method provided the most accurate results (in comparison with experiments), whereas, surprisingly, the LDA-1/2 method gave the best compromise between accuracy and computational resources. Due to its low computational cost and good accuracy, we decided to double the supercell used to describe the alloys, and employing LDA-1/2 we observed that the bowing parameter changed remarkably, only agreeing with the measured one for the larger supercell, where LDA-1/2 plays an important role. (paper)
Inakura, T; Yamagami, M; Matsuyanagi, K
2002-01-01
With the use of the symmetry-unrestricted cranked Skyrme-Hartree-Fock method in the three-dimensional coordinate-mesh representation, we have carried out a systematic theoretical search for the superdeformed and hyperdeformed rotational bands in the mass A=30-50 region. Along the N=Z line, we have found superdeformed solutions in 32S, 36Ar, 40Ca, 44Ti, and hyperdeformed solutions in 36Ar, 40Ca, 44Ti, 48Cr. The superdeformed band in 40Ca is found to be extremely soft against both the axially symmteric (Y30) and asymmetric (Y31) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
The authors report on the results of electronic band structure calculations of bulk ZnSe, bulk ZnS and the (ZnSe)1(ZnS)1, strained-layer superlattice (SLS) using the ab initio factorized linear combination of atomic orbitals method. The bulk calculations were done using the standard primitive nonrectangular 2-atom zinc blende unit cell, while the SLS calculation was done using a primitive tetragonal 4-atom unit cell modeled from the CuAu I structure. The analytic fit to the SLS crystalline potential was determined by using the nonlinear coefficients from the bulk fits. The CPU time saved by factorizing the energy matrix integrals and using a rectangular unit cell is discussed
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.
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.
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.
D'Yachkov, P. N.; Makaev, D. V.
2007-11-01
Every carbon single-walled nanotube (SWNT) can be generated by first mapping only two nearest-neighbor C atoms onto a surface of a cylinder and then using the rotational and helical symmetry operators to determine the remainder of the tubule [C. T. White , Phys. Rev. B 47, 5485 (1993)]. With account of these symmetries, we developed a symmetry-adapted version of a linear augmented cylindrical wave method. In this case, the cells contain only two carbon atoms, and the ab initio theory becomes applicable to any SWNT independent of the number of atoms in a translational unit cell. The approximations are made in the sense of muffin-tin (MT) potentials and local-density-functional theory only. An electronic potential is suggested to be spherically symmetrical in the regions of atoms and constant in an interspherical region up to the two essentially impenetrable cylinder-shaped potential barriers. To construct the basis wave functions, the solutions of the Schrödinger equation for the interspherical and MT regions of the tubule were sewn together using a theorem of addition for cylindrical functions, the resulting basis functions being continuous and differentiable anywhere in the system. With account of analytical equations for these functions, the overlap and Hamiltonian integrals are calculated, which permits determination of electronic structure of nanotube. We have calculated the total band structures and densities of states of the chiral and achiral, semiconducting, semimetallic, and metallic carbon SWNTs (13, 0), (12, 2), (11, 3), (10, 5), (9, 6), (8, 7), (7, 7), (12, 4), and (100, 99) containing up to the 118 804 atoms per translational unit cell. Even for the (100, 99) system with huge unit cell, the band structure can be easily calculated and the results can be presented in the standard form of four curves for the valence band plus one curve for the low-energy states of conduction band. About 150 functions produce convergence of the band structures better then
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…
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
The optical band positions of W5+ octahedral clusters (WO6)7− in tungsten oxide (WO3)-based glasses are reassigned and suggested. Based on this, the spin-Hamiltonian parameters (g factors g//, g⊥ and hyperfine structure constants A//, A⊥) of these W5+ clusters are calculated from the high-order perturbation formulas based on the two-mechanism model. In the model, besides the contributions due to crystal-field (CF) mechanism in the extensively-used CF theory, the contributions owing to charge-transfer (CT) mechanism (which are often omitted) are also included. The calculated results are in reasonable agreement with the experimental values and the signs of hyperfine structure constants Ai are suggested. The results are discussed
Peng, Ren-Ming [School of Physics & Electronic Engineering, Mianyang Normal University, Mianyang 621000 (China); Mei, Yang [School of Physics & Electronic Engineering, Mianyang Normal University, Mianyang 621000 (China); Research Center of Computational Physics, Mianyang Normal University, Mianyang 621000 (China); Zheng, Wen-Chen, E-mail: zhengwc1@163.com [Department of Material Science, Sichuan University, Chengdu 610064 (China); Wei, Cheng-Fu [School of Physics & Electronic Engineering, Mianyang Normal University, Mianyang 621000 (China)
2015-03-15
The optical band positions of W{sup 5+} octahedral clusters (WO{sub 6}){sup 7−} in tungsten oxide (WO{sub 3})-based glasses are reassigned and suggested. Based on this, the spin-Hamiltonian parameters (g factors g{sub //}, g{sub ⊥} and hyperfine structure constants A{sub //}, A{sub ⊥}) of these W{sup 5+} clusters are calculated from the high-order perturbation formulas based on the two-mechanism model. In the model, besides the contributions due to crystal-field (CF) mechanism in the extensively-used CF theory, the contributions owing to charge-transfer (CT) mechanism (which are often omitted) are also included. The calculated results are in reasonable agreement with the experimental values and the signs of hyperfine structure constants A{sub i} are suggested. The results are discussed.
In this work, Complex Robert-Bonamy calculations of half-widths and line shifts were done for N2-broadening of water for 1639 transitions in the rotational band using two models for the trajectories. The first is a model correct to second order in time, the Robert-Bonamy parabolic approximation. The second is the solution of Hamilton's equations. Both models use the isotropic part of the atom-atom potential to determine the trajectories. The present calculations used an intermolecular potential expanded to 20th order to assure the convergence of the half-widths and line shifts. The aim of the study is to assess if the difference in the half-widths and line shifts determined from the two trajectory models is greater than the accuracy requirements of the spectroscopic and remote sensing communities. The results of the calculations are compared with measurements of the half-widths and line shifts. It is shown that the effects of the trajectory model greatly exceed the needs of current remote sensing measurements and that line shape parameters calculated using trajectories determined by solving Hamilton's equations agree better with measurement.
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)
... 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 ...
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.
High-energy band structure of gold
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...
Chemically induced compaction bands in geomaterials
Stefanou, Ioannis; Sulem, Jean
2013-04-01
-sensitive Dilatant Materials." Journal of the Mechanics and Physics of Solids 23.6 (1975): 371-394. [2] I. Vardoulakis and J. Sulem: Bifurcation analysis in geomechanics. Blackie. 1995. [3] J.W. Rudnicki, "Conditions for Compaction and Shear Bands in a Transversely Isotropic Material." International Journal of Solids and Structures 39.13-14 (2002): 3741-3756. [4] L.-B. Hu and T. Hueckel. "Coupled Chemo-mechanics of Intergranular Contact: Toward a Three-scale Model." Computers and Geotechnics 34.4 (2007): 306-327. [5] R. Nova, R. Castellanza, and C. Tamagnini. "A Constitutive Model for Bonded Geomaterials Subject to Mechanical And/or Chemical Degradation." International Journal for Numerical and Analytical Methods in Geomechanics 27.9 (2003): 705-732. [6] J.D. Rimstidt and H.L. Barnes. "The Kinetics of Silica-water Reactions." Geochimica et Cosmochimica Acta 44.11 (1980): 1683-1699. [7] P.V. Lade, J.A. Yamamuro and P.A. Bopp "Significance of Particle Crushing in Granular Materials." Journal of Geotechnical Engineering, 122.4 (1996): 309-316.
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
Pashkevich, Yu.; Gnezdilov, V.; Lemmens, P.; Shevtsova, T.; Gusev, A.; Lamonova, K.; Wulferding, D.; Gnatchenko, S.; Pomjakushina, E.; Conder, K.
2016-06-01
We report Raman light scattering in the phase separated superconducting single crystal Rb0.77Fe1.61Se2 with Tc = 32 K over a wide temperature region 3-500 K. The observed phonon lines from the majority vacancy ordered Rb2Fe4Se5 (245) antiferromagnetic phase with TN = 525 K demonstrate modest anomalies in the frequency, intensity and halfwidth at the superconductive phase transition. We identify phonon lines from the minority compressed RbδFe2Se2 (122) conductive phase. The superconducting gap with d x 2 - y 2 symmetry has been detected in our spectra. In the range 0-600 cm-1 we observe a weak but highly polarized B1g-type background which becomes well-structured upon cooling. A possible magnetic or multiorbital origin of this background is discussed. We argue that the phase separation in M0.8+xFe1.6+ySe2 is of pure magnetic origin. It occurs below the Néel temperature when the magnetic moment of iron reaches a critical value. We state that there is a spacer between the majority 245 and minority 122 phases. Using ab initio spin-polarized band structure calculations we demonstrate that the compressed vacancy ordered Rb2Fe4Se5 phase can be conductive and therefore may serve as a protective interface spacer between the purely metallic RbδFe2Se2 phase and the insulating Rb2Fe4Se5 phase providing percolative Josephson-junction like superconductivity all throughout of Rb0.8+xFe1.6+ySe2. Our lattice dynamics calculations show significant differences in the phonon spectra of the conductive and insulating Rb2Fe4Se5 phases.
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
Inakura, T; Yamagami, M; Matsuyanagi, K
2002-01-01
With the use of the symmetry-unrestricted cranked Skyrme-Hartree-Fock method in the three-dimensional coordinate-mesh representation, we have carried out a systematic theoretical search for the superdeformed and hyperdeformed rotational bands in the mass A=30-50 region. Along the N=Z line, we have found superdeformed solutions in sup 3 sup 2 S, sup 3 sup 6 Ar, sup 4 sup 0 Ca, sup 4 sup 4 Ti, and hyperdeformed solutions in sup 3 sup 6 Ar, sup 4 sup 0 Ca, sup 4 sup 4 Ti, sup 4 sup 8 Cr. The superdeformed band in sup 4 sup 0 Ca is found to be extremely soft against both the axially symmetric (Y sub 3 sub 0) and asymmetric (Y sub 3 sub 1) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
Direct band gap silicon allotropes.
Wang, Qianqian; Xu, Bo; Sun, Jian; Liu, Hanyu; Zhao, Zhisheng; Yu, Dongli; Fan, Changzeng; He, Julong
2014-07-16
Elemental silicon has a large impact on the economy of the modern world and is of fundamental importance in the technological field, particularly in solar cell industry. The great demand of society for new clean energy and the shortcomings of the current silicon solar cells are calling for new materials that can make full use of the solar power. In this paper, six metastable allotropes of silicon with direct or quasidirect band gaps of 0.39-1.25 eV are predicted by ab initio calculations at ambient pressure. Five of them possess band gaps within the optimal range for high converting efficiency from solar energy to electric power and also have better optical properties than the Si-I phase. These Si structures with different band gaps could be applied to multiple p-n junction photovoltaic modules. PMID:24971657
Band structure of semiconductors
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
The thermodynamic and electronic parameters : concentration, chemical potential, heat-capacity and thermal electromotive force of hot two-dimensional electron gas in a heterocontact were calculated using a specific distribution function. The obtained expressions describe the dependence of heat-capacity and thermal electromotive force on a film thickness and an electron temperature in a good manner. It was determined that the acquired results calculated for the model under consideration, strongly differed from the results calculated on the base of a Maxwell distribution function
An overview of the theoretical and experimental efforts in obtaining a photonic band gap, a frequency band in three-dimensional dielectric structures in which electromagnetic waves are forbidden, is presented
Competition between triaxial bands and highly deformed intruder bands around 180Os
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.)
Band parameters of phosphorene
Lew Yan Voon, L. C.; Wang, J.; Zhang, Y.;
2015-01-01
Phosphorene is a two-dimensional nanomaterial with a direct band-gap at the Brillouin zone center. In this paper, we present a recently derived effective-mass theory of the band structure in the presence of strain and electric field, based upon group theory. Band parameters for this theory are co...
Flat Band Quastiperiodic Lattices
Bodyfelt, Joshua; Flach, Sergej; Danieli, Carlo
2014-03-01
Translationally invariant lattices with flat bands (FB) in their band structure possess irreducible compact localized flat band states, which can be understood through local rotation to a Fano structure. We present extension of these quasi-1D FB structures under incommensurate lattices, reporting on the FB effects to the Metal-Insulator Transition.
Structure of negative parity yrast bands in odd mass 125-131Ce nuclei
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.
Band Structure and Optical Properties of Ordered AuCu3
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...
Band-Structure of Thallium by the LMTO Method
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...
Band-selective radiofrequency pulses
Geen, Helen; Freeman, Ray
A theoretical treatment is given of the general problem of designing amplitude-modulated radiofrequency pulses that will excite a specified band of frequencies within a high-resolution NMR spectrum with uniform intensity and phase but with negligible excitation elsewhere. First a trial pulse envelope is defined in terms of a finite Fourier series and its frequency-domain profile calculated through the Bloch equations. The result is compared with the desired target profile to give a multidimensional error surface. The method of simulated annealing is then used to find the global minimum on this surface and the result refined by standard gradient-descent optimization. In this manner, a family of new shaped radio-frequency pulses, known as BURP ( band-selective, uniform response, pure-phase) pulses, has been created. These are of two classes—pulses that excite or invert z magnetization and those that act as general-rotation πr/2 or π pulses irrespective of the initial condition of the nuclear magnetization. It was found convenient to design the latter class as amplitude-modulated time-symmetric pulses. Tables of Fourier coefficients and pulse-shape ordinates are given for practical implementation of BURP pulses, together with the calculated frequency-domain responses and experimental verifications. Examples of the application of band-selective pulses in conventional and multidimensional spectroscopy are given. Pure-phase pulses of this type should also find applications in magnetic resonance imaging where refocusing schemes are undesirable.
Spectral band selection for classification of soil organic matter content
Henderson, Tracey L.; Szilagyi, Andrea; Baumgardner, Marion F.; Chen, Chih-Chien Thomas; Landgrebe, David A.
1989-01-01
This paper describes the spectral-band-selection (SBS) algorithm of Chen and Landgrebe (1987, 1988, and 1989) and uses the algorithm to classify the organic matter content in the earth's surface soil. The effectiveness of the algorithm was evaluated comparing the results of classification of the soil organic matter using SBS bands with those obtained using Landsat MSS bands and TM bands, showing that the algorithm was successful in finding important spectral bands for classification of organic matter content. Using the calculated bands, the probabilities of correct classification for climate-stratified data were found to range from 0.910 to 0.980.
Photonic band gap structure simulator
Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.
2006-10-03
A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.
Bulk band gaps in divalent hexaborides
Denlinger, Jonathan; Clack, Jules A.; Allen, James W.; Gweon, Gey-Hong; Poirier, Derek M.; Olson, Cliff G.; Sarrao, John L.; Bianchi, Andrea D.; Fisk, Zachary
2002-08-01
Complementary angle-resolved photoemission and bulk-sensitive k-resolved resonant inelastic x-ray scattering of divalent hexaborides reveal a >1 eV X-point gap between the valence and conduction bands, in contradiction to the band overlap assumed in several models of their novel ferromagnetism. This semiconducting gap implies that carriers detected in transport measurements arise from defects, and the measured location of the bulk Fermi level at the bottom of the conduction band implicates boron vacancies as the origin of the excess electrons. The measured band structure and X-point gap in CaB6 additionally provide a stringent test case for proper inclusion of many-body effects in quasi-particle band calculations.
Stillman, R.
2013-01-01
This website presents practice-based research related to solo simultaneous instrumental performance ('one-man band'). The site was conceived as a creative and widely accessible platform for music and ideas resulting from one-man band activates carried out between 2008 and 2013. Central to this project is an interest in how one-man band technique informs compositional process, including studio production. Through presentation and analysis of the author’s own creative practice, the site exp...
Quantitative analysis on electric dipole energy in Rashba band splitting
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...
Calculation of Spectra of Solids:
Lindgård, Per-Anker
1975-01-01
The Gilat-Raubenheimer method simplified to tetrahedron division is used to calculate the real and imaginary part of the dynamical response function for electrons. A frequency expansion for the real part is discussed. The Lindhard function is calculated as a test for numerical accuracy....... The conduction electron susceptibility is calculated for Gd, Tb and Dy using the RAPW energy bands by Keeton and Louks....
One-Dimensional Anisotropic Band Gap Structure
无
2000-01-01
The band gap structure of one-dimensional anisotropic photonic crystal has been studied by means of the transfer matrix formalism. From the analytic expressions and numeric calculations we see some general characteristics of the band gap structure of anisotropic photonic crystals, each band separates into two branches and the two branches react to polarization sensitively. In the practical case of oblique incidence, gaps move towards high frequency when the angle of incidence increases. Under some special conditions, the two branches become degenerate again.
Configurations of superdeformed bands in 193Pb
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)
Collective bands in neutron-rich 104Mo nucleus
Levels in the neutron-rich 104Mo nucleus have been investigated by observing prompt γ-rays from the spontaneous fission of 252Cf with the Gamma sphere detector array. The ground-state band, the one-phonon and the two-phonon γ-vibrational bands as well as a quasiparticle band have been confirmed and expanded with spin up to 14ℎ. Other two side bands probably built on new quasiparticle states are identified. The possible configurations for the quasiparticle bands are discussed. Two of the quasiparticle bands show larger moments of inertia and may have pair-free characteristics. The levels of the ground-state band, the one-phonon γ-band and the two-phonon γ-band calculated from a general collective model are in close agreement with the experimental data
Electronic band structure of beryllium oxide
Sashin, V A; Kheifets, A S; Ford, M J
2003-01-01
The energy-momentum resolved valence band structure of beryllium oxide has been measured by electron momentum spectroscopy (EMS). Band dispersions, bandwidths and intervalence bandgap, electron momentum density (EMD) and density of occupied states have been extracted from the EMS data. The experimental results are compared with band structure calculations performed within the full potential linear muffin-tin orbital approximation. Our experimental bandwidths of 2.1 +- 0.2 and 4.8 +- 0.3 eV for the oxygen s and p bands, respectively, are in accord with theoretical predictions, as is the s-band EMD after background subtraction. Contrary to the calculations, however, the measured p-band EMD shows large intensity at the GAMMA point. The measured full valence bandwidth of 19.4 +- 0.3 eV is at least 1.4 eV larger than the theory. The experiment also finds a significantly higher value for the p-to-s-band EMD ratio in a broad momentum range compared to the theory.
Pressure effects on band structures in dense lithium
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.
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.
... make the band tighter or looser any time after you have this surgery. It may be tightened or ... Having problems eating Not losing enough weight Vomiting after you eat Outlook (Prognosis) The final weight loss with ...
CSF oligoclonal banding - slideshow
... presentations/100145.htm CSF oligoclonal banding - series—Normal anatomy ... Overview The cerebrospinal fluid (CSF) serves to supply nutrients to the central nervous system (CNS) and collect waste products, as well as ...
Christiano, Lawrence J.; Terry J. Fitzgerald
1999-01-01
The `ideal' band pass filter can be used to isolate the component of a time series that lies within a particular band of frequencies. However, applying this filter requires a dataset of infinite length. In practice, some sort of approximation is needed. Using projections, we derive approximations that are optimal when the time series representations underlying the raw data have a unit root, or are stationary about a trend. We identify one approximation which, though it is only optimal for one...
Iliotibial band friction syndrome
Lavine, Ronald
2010-01-01
Published articles on iliotibial band friction syndrome have been reviewed. These articles cover the epidemiology, etiology, anatomy, pathology, prevention, and treatment of the condition. This article describes (1) the various etiological models that have been proposed to explain iliotibial band friction syndrome; (2) some of the imaging methods, research studies, and clinical experiences that support or call into question these various models; (3) commonly proposed treatment methods for ili...
Frustration phenomena in Josephson point contacts between single-band and three-band superconductors
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.
Accurate band-to-band registration of AOTF imaging spectrometer using motion detection technology
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.
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.
The complex band structure for armchair graphene nanoribbons
Zhang Liu-Jun; Xia Tong-Sheng
2010-01-01
Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N= 3M-1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nmaoribbons, and is also classified into three classes.
Relativistic Band Structure and Fermi Surface of PdTe2 by the LMTO Method
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...
Particle-rotor-model calculations in 125I
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.
Shape Coexistence and Band Termination in the Doubly Magic Nucleus 40Ca
DONGBao-guo; GUOHong-chao
2003-01-01
Shape coexistence and band structure near yrast line of the Z=N doubly magic nucleus 40Ca have been investigated by the configuration-dependent cranked Nilsson-Strutinsky approach and the calculated bands show good agreement with experimental observations at high spin. The observed normal deformed and superdeformed bands are explained theoretically and the terminating states are confirmed by the calculations.
Band Structure and Fermi-Surface Properties of Ordered beta-Brass
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...
Relativistic multiple scattering Xα calculations
A one component relativistic theory has recently been developed and tested on isolated atoms and on molecules through the molecular scattered-wave formalism of Johnson, while its application to energy-band calculations (through a relativistic augmented-plane-wave program) has also been considered
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...... 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....
Coriolis mixing of the octupole vibrational bands in 156Gd
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
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.
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
Optimum band gap of a thermoelectric material
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
Search for superdeformed bands in 154Dy
The island of superdeformation in the vicinity of the doubly magic 152Dy 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 154Dy 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 153Dy 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 122Sn(36S,4n) at 165 MeV was employed to populate high spin states in 154Dy. 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 154Dy. From comparisons with the Im(2) moments of inertia of the SD bands in 152Dy and 153Dy, a configuration based on (514)9/22 neutrons coupled to the 152Dy 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 153Dy. 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
Limitations to band gap tuning in nitride semiconductor alloys
Gorczyca, I.; Suski, T.; Christensen, Niels Egede;
2010-01-01
Relations between the band gaps of nitride alloys and their lattice parameters are presented and limits to tuning of the fundamental gap in nitride semiconductors are set by combining a large number of experimental data with ab initio theoretical calculations. Large band gap bowings obtained...
Exploring the origin of degenerate doublet bands in $^{106}$Ag
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.
Strain sensitivity of band gaps of Sn-containing semiconductors
Li, Hong; Castelli, Ivano Eligio; Thygesen, Kristian Sommer;
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...
Split Hubbard bands at low densities
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.
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.)
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...
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
Shetty, Prathvi; Menezes, Leo Theobald; Tauro, Leo Francis; Diddigi, Kumar Arun
2012-01-01
Amniotic band syndrome is an uncommon congenital disorder without any genetic or hereditary disposition. It involves fetal entrapment in strands of amniotic tissue and causes an array of deletions and deformations. Primary treatment is plastic and reconstructive surgery after birth with in utero fetal surgery also coming in vogue.
Study of positive parity bands in 137Pr
In this paper the analysis and interpretation of the positive parity states in 137Pr have been reported. The detailed interpretation with configuration assignments and the calculations for the bands will be reported
Quantitative analysis on electric dipole energy in Rashba band splitting
Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji
2015-09-01
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 calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime.
DUAL BAND MONOPOLE ANTENNA DESIGN
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.
DeHaas-vanAlphen Effect and LMTO Band-structure of LaSn3
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....
New materials for intermediate band photovoltaic cells. A theoretical and experimental approach
Wahnón Benarroch, Perla; Palacios Clemente, Pablo; Aguilera Bonet, Irene; Seminóvski Pérez, Yohanna; Conesa, Jose Carlos; Lucena, Raquel
2010-01-01
Density functional theory calculations of certain transition-metal doped semiconductors show a partially occupied relatively narrow band located between valence band and conduction band. These novel systems, containing the metallic band, are called intermediate-band materials. They have enhanced optoelectronic properties which allow an increase in solar energy conversion efficiency of conventional solar cells. We previously proposed III-V, chalcopyrite and sulfide derived compounds show...
Geometry of magnetic rotational (MR) band-crossing in MR phenomenon
In this work, a schematic model base on semiclassical (SC) approach of Macchiavelli et.al was proposed to explain MR band-crossing. The MR band-crossing occurs due to the alignment of a pair of valence nucleon and the shear blades re-open to build up a new shear band. Due to the above interpretation of MR band-crossing, the B(M1) value can be calculated when the band changes its structure during crossing. In the present paper, we report semiclassical model to calculate the B(M1) value in the MR band-crossing region
High spin band structure in 139Nd
XU Qiang; ZHU Sheng-Jiang; CHE Xing-Lai; DING Huai-Bo; GU Long; ZHU Li-Hua; WU Xiao-Guang; LIU Ying; HE Chuang-Ye; LI Li-Hua; PAN Bo; HAO Xin; LI Guang-Sheng
2009-01-01
High-spin states in 139Nd nucleus have been reinvestigated with the reaction 128Te (16O, 5n) at a beam energy of 90 MeV. The level scheme has been expanded with spin up to 47/2 h. At the low spin states,the yrast collective structure built on the vh(-1)(11/2) multiplet shows a transitional shape with γ≈32° according to calculations of the triaxial rotor-plus-particle model. Three collective oblate bands with γ～-60° at the high spin states were identified for the first time. A band crossing is observed around hw ～0.4 MeV in one oblate band based on the 25/2- level.
Morrow, S. I.; Haring-Kaye, R. A.; Elder, R. M.; Tabor, S. L.; Tripathi, V.; Bender, P. C.; Medina, N. H.; Allegro, P.; Döring, J.
2013-10-01
Excited states in 70Ge were populated by the 55Mn(18O, p 2 n) fusion-evaporation reaction at 50 MeV performed at Florida State University. Prompt γ- γ coincidences were measured with a Compton-suppressed Ge array consisting of three Clover detectors and seven single-crystal detectors. Examination of the resulting coincidence relations and relative intensity measurements led to an enhanced 70Ge level scheme, including an extension of the proposed γ vibrational band by four new states. Interpretation of the γ band within the context of the staggering parameter S (I) suggests a γ-soft structure, similar to other light Ge isotopes. Total Routhian Surface calculations for the ground-state band are consistent with a picture of γ softness at low spin. This work was supported by the National Science Foundation.
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...
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)
S-NPP VIIRS on-orbit Band to Band Registration Estimation using the Moon
Choi, T.
2015-12-01
The Soumi National Polar-orbit Partnership (S-NPP) was successfully launched and has been operational since October 28, 2011, which carries the Visible Infrared Radiometer Suite (VIIRS) with among other instruments. Since VIIRS does not include on-board spatial calibrator such as Spectroradiometric Calibration Assembly (SRCA) on the predecessor sensor called MODerate resolution Imaging Spectroradiometer (MODIS), the on-orbit estimation of the spatial parameters needs to be measured independently. As a well-known radiometric target, the moon is utilized to estimate Band-to-Band (BBR) results as a part of spatial quality factors using the lifetime scheduled lunar collections. The reference band of the BBR is chosen to be the VIIRS band of Imaging band 1 (I1), because of its high signal-to-noise ratio, and high spatial sampling frequency compared to other moderate (M) bands. In this study, the conventional BBR calculation applied MODIS called weighted sum method is applied providing along-track and along-scan direction results. The BBR differences based on the reference band I1 results are very stable over the 3 years of VIIRS operation. The along-scan direction BBR results are mostly within ± 0.5 nominal Ground Sampling Distance (GSD) and the along-track direction BBR values are mostly between + 0.1 and -0.4 GSD. The final BBR results are available publically at the National Oceanic Atmospheric Agency (NOAA) Integrated Calibration Validation System (ICVS) webpage.
Gutzwiller theory of band magnetism in LaOFeAs
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.
Diffuse interstellar absorption bands
XIANG FuYuan; LIANG ShunLin; LI AiGen
2009-01-01
The diffuse interstellar bands (DIBs) are a large number of absorption bands that are superposed on the interstellar extinction curve and are of interstellar origin. Since the discovery of the first two DIBs in the 1920s, the exact nature of DIBs still remains unclear. This article reviews the history of the detec-tions of DIBs in the Milky Way and external galaxies, the major observational characteristics of DIBs, the correlations or anti-correlations among DIBs or between DIBs and other interstellar features (e.g. the prominent 2175 Angstrom extinction bump and the far-ultraviolet extinction rise), and the proposed candidate carriers. Whether they are also present in circumstellar environments is also discussed.
Small Quadrupole Deformation for the Dipole Bands in 112In
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.
Accurate valence band width of diamond
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
Elucidating the stop bands of structurally colored systems through recursion
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...
Band Structure Characteristics of Nacreous Composite Materials with Various Defects
Yin, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.
2016-06-01
Nacreous composite materials have excellent mechanical properties, such as high strength, high toughness, and wide phononic band gap. In order to research band structure characteristics of nacreous composite materials with various defects, supercell models with the Brick-and-Mortar microstructure are considered. An efficient multi-level substructure algorithm is employed to discuss the band structure. Furthermore, two common systems with point and line defects and varied material parameters are discussed. In addition, band structures concerning straight and deflected crack defects are calculated by changing the shear modulus of the mortar. Finally, the sensitivity of band structures to the random material distribution is presented by considering different volume ratios of the brick. The results reveal that the first band gap of a nacreous composite material is insensitive to defects under certain conditions. It will be of great value to the design and synthesis of new nacreous composite materials for better dynamic properties.
Semiconductors bonds and bands
Ferry, David K
2013-01-01
As we settle into this second decade of the twenty-first century, it is evident that the advances in micro-electronics have truly revolutionized our day-to-day lifestyle. The technology is built upon semiconductors, materials in which the band gap has been engineered for special values suitable to the particular application. This book, written specifically for a one semester course for graduate students, provides a thorough understanding of the key solid state physics of semiconductors. It describes how quantum mechanics gives semiconductors unique properties that enabled the micro-electronics revolution, and sustain the ever-growing importance of this revolution.
Ab Initio Calculations of Oxosulfatovanadates
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...
Hyperspectral bands prediction based on inter-band spectral correlation structure
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.
Comparison of broad-band and narrow-band red and near-infrared vegetation indices
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)
Bandcrossing of magnetic rotation bands in 137Pr
The odd mass nucleus 137Pr has been studied to high spins in order to investigate the magnetic rotation phenomenon in mass 130 region using the 122Sn(19F,4n)137Pr reaction at a beam energy of 80 MeV. A known ΔI=1 band has been extended to Jπ=47/2- with the addition of three new transitions. Directional Correlation of Oriented Nuclei (DCO) ratios and linear polarization measurements have been performed to assign the multipolarities of gamma transitions and the spins and parities of the energy levels in this band, now established as the M1 band. The combination of M1 transitions along with cross over E2 transitions have been observed in this band for the first time. The experimentally deduced B(M1)/B(E2) ratios show a decrease with increasing spin after band-crossing suggesting magnetic rotation. TAC calculations for the 3qp: πh11/2 x ν(h11/2)-2 configuration reproduce the experimental observations in the lower spin part of the ΔI=1 band and the 5qp: πh11/2(g7/2)2 x ν(h11/2)-2 configuration reproduces the ΔI=1 band at higher spins; the crossing of the bands based on the two configuration leads to a back-bending also. Theoretical calculations also support a magnetic rotation nature for both the configurations
Electron band theory 1952-1962
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)
Shape evolution of yrast-band in 78Kr
Joshi, P. K.; Jain, H. C.; Palit, R.; Mukherjee, G.; Nagaraj, S.
2002-03-01
Lifetimes have been measured up to the I=22 + level in the yrast positive-parity band for 78Kr using the recoil distance and lineshape analysis methods. The B(E2) and Qt values obtained from these measurements show a significant drop with increasing spin. The band crossings and the observed variation in Qt are understood through cranked shell-model, TRS and configuration-dependent shell-correction calculations assuming an oblate deformation for 78Kr at low spins.
Electronic Band Engineering of Epitaxial Graphene by Atomic Intercalation
Jayasekera, Thushari; Sandin, Andreas; Xu, Shu; Wheeler, Virginia; Gaskill, D. K.; Rowe, J. E.; Kim, K. W.; Dougherty, Daniel B.; Buongiorno Nardelli, M.
2012-02-01
Using calculations from first principles, we have investigated possible ways of engineering the electronic band structure of epitaxial graphene on SiC. In particular, intercalation of different atomic species, such as Hydrogen, Fluorine, Sodium, Germanium, Carbon and Silicon is shown to modify and tune the interface electronic properties and band alignments. Our results suggest that intercalation in graphene is quite different from that in graphite, and could provide a fundamentally new way to achieve electronic control in graphene electronics.
Phase solitons and subgap excitations in two-band superconductors
Samokhin, K. V.
2012-01-01
A phase soliton is a topological defect peculiar to two-band superconductors, which is associated with a $2\\pi$ winding of the relative phase of the two superconducting condensates. We study the quasiparticle spectrum in the presence of a single planar phase soliton. We show that the order parameter phase variation in each of the bands leads to the existence of subgap states bound to the soliton. Calculation of the soliton energy valid at all temperatures is presented, with the exact analytic...
Systematic description of superdeformed bands in the mass-190 region
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.
Flat Bands Under Correlated Perturbations
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)...
Cluster banding heat source model
Zhang Liguo; Ji Shude; Yang Jianguo; Fang Hongyuan; Li Yafan
2006-01-01
Concept of cluster banding heat source model is put forward for the problem of overmany increment steps in the process of numerical simulation of large welding structures, and expression of cluster banding heat source model is deduced based on energy conservation law.Because the expression of cluster banding heat source model deduced is suitable for random weld width, quantitative analysis of welding stress field for large welding structures which have regular welds can be made quickly.
Development of Wide Band Feeds
Ujihara, H.; Ichikawa, R.
2012-12-01
Wide Band feeds are being developed at NICT, NAOJ, and some universities in Japan for VLBI2010, SKA, and MARBLE. SKA, the Square Kilometre Array, will comprise thousands of radio telescopes with square kilometer aperture size for radio astronomy. MARBLE consists of small portable VLBI stations developed at NICT and GSI in Japan. They all need wide band feeds with a greater than 1:10 frequency ratio. Thus we have been studying wide band feeds with dual linear polarization for these applications.
Electronic band structure and photoemission: A review and projection
A brief review of electronic-structure calculations in solids, as a means of interpreting photoemission spectra, is presented. The calculations are, in general, of three types: ordinary one-electron-like band structures, which apply to bulk solids and are the basis of all other calculations; surface modified calculations, which take into account, self-consistently if at all possible, the presence of a vacuum-solid interface and of the electronic modifications caused thereby; and many-body calculations, which go beyond average-field approximations and consider dynamic rearrangement effects caused by electron-electron correlations during the photoemission process. 44 refs
Bhardwaj, Anil; Jain, Sonal Kumar
2013-01-01
Present study deals with the model calculations of CO Cameron band and CO2+ ultraviolet doublet emissions in the dayglow of Venus. The overhead and limb intensities of CO Cameron band and CO2+ UV doublet emissions are calculated for low, moderate, and high solar activity conditions. Using updated cross sections, the impact of dierent e-CO cross section for Cameron band production is estimated. The electron impact on CO is the major source mechanism of Cameron band, followed by electron and ph...
In-band and inter-band B(E2) values within the Triaxial Projected Shell Model
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.)
Nuclear rotational-band interaction-mechanism revisited
The technique of band-interaction calculations has been widely used for many years in the context of nuclear structure studies and a number of approximations have generally been made in this context. In this article we examine the impact of certain of these simplifications, basing our study on the interaction of some model bands. We show that large uncertainties can result when the interacting-band model is used under the assumptions that quite often are not even explicitly mentioned - neither verified. (author)
Band alignment of two-dimensional lateral heterostructures
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.
Normal and superdeformed cluster bands in heavy nuclei
Buck, B; Horner, M J; Pérez, S M
2000-01-01
We apply a principle of maximum stability to determine the most favoured core-cluster decompositions of sup 1 sup 9 sup 4 Hg, sup 2 sup 3 sup 6 U and sup 2 sup 4 sup 0 Pu. The results suggest two distinct modes of clusterization for each nucleus, one of which can be associated with the ground state band, and the other with an excited superdeformed band. We compare the calculated properties of these bands with the corresponding data available in all three nuclei.
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)
Garage Band or GarageBand[R]? Remixing Musical Futures
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…
Simultaneous confidence bands in linear regression analysis
Ah-Kine, Pascal Soon Shien
2010-01-01
A simultaneous confidence band provides useful information on the plausible range of an unknown regression model. For a simple linear regression model, the most frequently quoted bands in the statistical literature include the two-segment band, the three-segment band and the hyperbolic band, and for a multiple linear regression model, the most com- mon bands in the statistical literature include the hyperbolic band and the constant width band. The optimality criteria for confid...
Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco;
2014-01-01
The bulk band structure of Bi2Te3 has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density functional theory and the one-shot GW approximation within the all......-electron full-potential linearized augmented-plane-wave (FLAPW) formalism, fully taking into account spin-orbit coupling. Quasiparticle effects produce significant changes in the band structure of Bi2Te3 when compared to LDA. Experimental and calculated results are compared in the spectral regions where...... distinct differences between the LDA and GW results are present. Overall a superior agreement with GW is found, highlighting the importance of many-body effects in the band structure of this family of topological insulators....
Spectra of {gamma} rays feeding superdeformed bands
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.
Hubbard-U band-structure methods
Albers, R.C.; Christensen, Niels Egede; Svane, Axel
2009-01-01
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many...... inconsistent with what the calculations actually do. Although many of these calculations are often treated as essentially first-principles calculations, in fact, we argue that they should be viewed from an entirely different point of view, namely, as based on phenomenological many-body corrections to band-structure......-body techniques such as using dynamical mean-field theory. We review the physics underlying these approaches and discuss their strengths and weaknesses in terms of the larger issues of electronic structure that they involve. In particular, we argue that the common assumptions made to justify such calculations are...
Geometry-independent energy band simulator for radially symmetric diodes
Kirkpatrick, T.; Buonassisi, T.
2016-07-01
In this work, a geometrically independent method to calculate the energy band diagram of radially symmetric diodes is reported. For radially symmetric diodes, the calculation of electron (or hole) energies across the junction can be reduced to a singular spatially dependent variable. Because geometry is not incorporated into the calculation a priori, by reducing the physics to a single spatial variable, energy band calculations can be performed in multiple geometries, simultaneously, for direct comparison to each other. The calculation outlined herein is pseudo-analytical and does not utilize finite element and/or control volume methods. It is, therefore, capable of generating spatially analytic equations for analyzing limiting scenarios of the junction, beneficial for yielding insight into the physics and design criteria of depletion for non-planar semiconducting devices.
Band structures of ZnTe:O alloys with isolated oxygen and with clustered oxygen impurities
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
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…
Simple band model of doped fullerene crystal
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)
Sculpting the band gap: a computational approach.
Prasai, Kiran; Biswas, Parthapratim; Drabold, D A
2015-01-01
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates that yield desired electronic density of states. Using tight-binding models, we show that this approach may be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include a priori electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. The models are validated with plane-wave density functional calculations. PMID:26490203
Single Band Helical Antenna in Axial Mode
Parminder Singh
2012-11-01
Full Text Available Helical antennas have been widely used in a various useful applications, due to their low weight and low profile conformability, easy and cheap realization.Radiation properties of this antenna are examined both theoretically and experimentally. In this paper, an attempt has been made to investigate new helical antenna structure for Applications. CST MWS Software is used for the simulation and design calculations of the helical antennas. The axial ratio, return loss, VSWR, Directivity, gain, radiation pattern is evaluated. Using CST MWS simulation software proposed antenna is designed/simulated and optimized. The antenna exhibits a single band from 0 GHz to 3 GHz for GPS and several satellite applications
Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures
Guo, Yuzheng; Robertson, John
2016-06-01
We calculate a large difference in the band alignments for transition metal dichalcogenide (TMD) heterojunctions when arranged in the stacked layer or lateral (in-plane) geometries, using direct supercell calculations. The stacked case follows the unpinned limit of the electron affinity rule, whereas the lateral geometry follows the strongly pinned limit of alignment of charge neutrality levels. TMDs therefore provide one of the few clear tests of band alignment models, whereas three-dimensional semiconductors give less stringent tests because of accidental chemical trends in their properties.
Photonic band gaps with layer-by-layer double-etched structures
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
Preliminary results from our charge self-consistent LCAO band structure (CSCBS) calculations with Bloch sums as the basis reveal that a noncorrosive reduced band gap electrode for photoelectrochemical solar cells may be produced from a (1:1) mixture of β-PbO2 and TiO2 (both rutile). The band gaps for the constituents (β-PbO2 and TiO2) and the 1:1 mixture are calculated and a detailed characterization of the valence and the conduction bands is undertaken to offer a possible mechanism for the reduction of the band gap of the mixture. The band gap for the perovskite PbTiO3 is also calculated to offer a guideline for selecting from the competing pathways to the fabrication of noncorrosive photoelectrochemical electrodes
W-Band Sheet Beam Klystron Simulation
Colby, E.R.; Caryotakis, G.; Fowkes, W.R.; /SLAC; Smithe, D.N.; /Mission Res., Newington
2005-09-12
With the development of ever higher energy particle accelerators comes the need for compactness and high gradient, which in turn require very high frequency high power rf sources. Recent development work in W-band accelerating techniques has spurred the development of a high-power W-band source. Axisymmetric sources suffer from fundamental power output limitations (P{sub sat} {approx} {lambda}{sup 2}) brought on by the conflicting requirements of small beam sizes and high beam current. The sheet beam klystron allows for an increase in beam current without substantial increase in the beam current density, allowing for reduced cathode current densities and focusing field strengths. Initial simulations of a 20:1 aspect ratio sheet beam/cavity interaction using the 3 dimensional particle-in-cell code Magic3D have demonstrated a 35% beam-power to RF power extraction efficiency. Calculational work and numerical simulations leading to a prototype W-band sheet beam klystron will be presented, together with preliminary cold test structure studies of a proposed RF cavity geometry.
Microstrip microwave band gap structures
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.
Collective bands in superdeformed nuclei
The collective properties of excited superdeformed bands have been investigated in the framework of self-consistent cranked Nilsson plus quasiparticle random-phase approximation. The expected octupole nature of some bands observed recently in some nuclei has been confirmed by a comparative analysis of their E1 decays to the yrast band and of the anomalous behavior of their dynamical moment of inertia. It is also shown that the onset of supederformation affects considerably the structure of the giant resonances and greatly enhances the collectivity of the low-lying scissors mode. (author)
Greenberg, J.; Guess, C. J.; Tandel, S.; Chowdhury, P.; Carpenter, M. P.; Hartley, D. J.; Janssens, R. V. F.; Khoo, T. L.; Lauritsen, T.; Lister, C. J.; Seweryniak, D.; Shirwadkar, U.; Wang, X.; Zhu, S.
2015-10-01
Studying the structure of rotational bands in 172W is valuable for gaining a better understanding of deformed nuclei. Highly excited states of the isotope were populated from a 230 MeV 50Ti beam incident on a 128Te target at Argonne National Laboratory using the ATLAS accelerator. γ emissions from 172W in the range were measured using Compton suppressed germanium detectors in the Gammasphere array. Using this data, three new rotational bands were found, and several other bands were expanded. Swarthmore College Summer Research Fellowship.
Modeling charged defects inside density functional theory band gaps
Density functional theory (DFT) has emerged as an important tool to probe microscopic behavior in materials. The fundamental band gap defines the energy scale for charge transition energy levels of point defects in ionic and covalent materials. The eigenvalue gap between occupied and unoccupied states in conventional DFT, the Kohn–Sham gap, is often half or less of the experimental band gap, seemingly precluding quantitative studies of charged defects. Applying explicit and rigorous control of charge boundary conditions in supercells, we find that calculations of defect energy levels derived from total energy differences give accurate predictions of charge transition energy levels in Si and GaAs, unhampered by a band gap problem. The GaAs system provides a good theoretical laboratory for investigating band gap effects in defect level calculations: depending on the functional and pseudopotential, the Kohn–Sham gap can be as large as 1.1 eV or as small as 0.1 eV. We find that the effective defect band gap, the computed range in defect levels, is mostly insensitive to the Kohn–Sham gap, demonstrating it is often possible to use conventional DFT for quantitative studies of defect chemistry governing interesting materials behavior in semiconductors and oxides despite a band gap problem
On-Site was developed to provide modelers and model reviewers with prepackaged tools ("calculators") for performing site assessment calculations. The philosophy behind OnSite is that the convenience of the prepackaged calculators helps provide consistency for simple calculations,...
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
Photonic band structure of two-dimensional metal/dielectric photonic crystals
An improved plane wave expansion method for the numerical calculation of photonic bands of metal/dielectric photonic crystal (PC) are presented. This method is applied to two-dimensional PCs with frequency-dependent dielectric constants. We obtained the photonic band structure of three kinds of structures: sawtooth, cylinder and hole PCs. The results show that the lowest band-1 is relatively flat, and does not approach zero. Also, there is no complete band-gap that extends throughout the first Brillouin zone for these three structures. However, there are partial band-gaps in different directions in the first Brillouin zone. For the complementary cylinder and hole PCs, their photonic bands are similar except for the lowest three bands; the hole PC’s lowest frequency of band-1 is larger than that of cylinder PC for the configuration R/d = 0.2. (paper)
Spin susceptibility of Anderson impurities in arbitrary conduction bands
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 χimp 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 χimp, 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 χloc and to compare them with χimp obtained by the traditional NRG. Our results indicate that those exotic behaviors observed in χimp 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 χloc less accurate than χimp, the FDM method allows a high-precision dynamical calculation of χloc at much reduced computational cost, with an accuracy at least one order higher than χimp. Moreover, artifacts in the FDM algorithm to χimp 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.
Mason, Brian D.
1995-03-01
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)
Exact two-component relativistic energy band theory and application
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
Information retrieval from wide-band meteorological data - An example
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.
Exact two-component relativistic energy band theory and application
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian, E-mail: liuwj@pku.edu.cn [Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871 (China)
2016-01-28
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.
Superdeformed bands of odd nuclei in A=190 region in the quasiparticle picture
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)
Obtaining an intermediate band photovoltaic material through the Bi insertion in CdTe
Seminóvski Pérez, Yohanna; Palacios Clemente, Pablo; Wahnón Benarroch, Perla
2013-01-01
Defect interaction can take place in CdTe under Te and Bi rich conditions. We demonstrate in this work through first principles calculations, that this phenomenon allows a Jahn Teller distortion to form an isolated half-filled intermediate band in the host semiconductor band-gap. This delocalized energy band supports the experimental deep level reported in the host band-gap of CdTe at a low bismuth concentration. Furthermore, the calculated optical absorption of CdTe:Bi in this work shows a s...
First principle study of band structure of SrMO3 perovskites
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.
Some parallel banded system solvers
Dongarra, J.J.; Sameh, A.H.
1984-12-01
This paper describes algorithms for solving narrow banded systems and the Helmholtz difference equations that are suitable for multiprocessing systems. The organization of the algorithms highlight the large grain parallelism inherent in the problems. 13 references, 5 tables.
Audio watermarking based on psychoacoustic model and critical band wavelet transform
TAO Zhi; ZHAO Heming; GU Jihua; WU Di
2007-01-01
Watermark embedding algorithm based on critical band wavelet transform of digital audio signal is proposed in this paper. The masking threshold for each audio signal segment was calculated on the basic of psychoacoustic model. According to the similarity between critical band of human auditory system and critical band wavelet transform, a watermark was embedded into the low-band and mid-band coefficients of digital wavelet. The embedding strength was adaptively controlled by the masking threshold. The experiment results show that the embedded watermark signal is inaudible, and the watermarked audio signal has good robustness against many attacks such as compression, noise, re-sampling, low-pass filtering.
Multi-band effects on Fulde-Ferrell-Larkin-Ovchinnikov states of Pauli-limited superconductors
Takahashi, Masahiro; Mizushima, Takeshi; Machida, Kazushige
2014-01-01
Multi-band effects on Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) states of a Pauli-limiting two-band superconductor are studied theoretically, based on self-consistent calculations of the Bogoliubov-de Gennes equation. First, we examine the phase diagrams of two-band systems with a passive band in which the intraband pairing interaction is absent and superconductivity is induced by a Cooper pair tunneling from an active band. It is demonstrated that the temperature of the Lifshitz point at which...
Effects of inclusion shapes on the band gaps in two-dimensional piezoelectric phononic crystals
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
Band gap engineering strategy via polarization rotation in perovskite ferroelectrics
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
A.V. Strizhachenko
2010-01-01
Full Text Available Original design of the narrow-band compact filters based on the high-quality waveguide-dielectric resonator with anisotropic materials has been presented in this work. Designed filters satisfy the contradictory requirements: they provide the narrow frequency band (0.05 ÷ 0.1 % of the main frequency f0 and the low initial losses α0 ≤ 1 dB.
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.
Coupling effect of quantum wells on band structure
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.
Band Anticrossing in Dilute Germanium Carbides Using Hybrid Density Functionals
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.
Coupling effect of quantum wells on band structure
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. (paper)
Band gap bowing in quaternary nitride semiconducting alloys
Gorczyka, Isabela; Suski, T.; Christensen, Niels Egede;
2011-01-01
Structural properties of InxGayAl1−x−yN alloys are derived from total-energy minimization within the local-density approximation (LDA). The electronic properties are studied by band structure calculations including a semiempirical correction for the “LDA gap error.” The effects of varying the...
Band loss by nestling mourning doves
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.
Hyperdeformed band in the 36Ar nucleus?
Complete text of publication follows. The exotic shapes of atomic nuclei has attracted much attention recently both from the experimental and from the theoretical sides. E.g. the superdeformed (SD) shape in N = Z nuclei were observed experimentally during the last decade. In particular the SD band of the 36Ar nucleus was detected in 2000 [1]. Following the experimental observation a considerable theoretical effort has been concentrated on this band. In [2] e.g. the possible binary clusterizations of this state was studied systematically. Similar studies have been done also for the ground, and the hyperdeformed band. The latter one had been predicted from alphacluster model calculations [3]. The possible binary cluster-configurations are important not only for the better understanding of the structure of the shape isomers, but also from the viewpoint of predicting the favoured reaction channels to populate these states. This is the straightforward consequence of the close relation between the clusterization and reaction channels. (In fact, a cluster-configuration is defined by the reaction channel in which it can be observed.) One of the interesting conclusions of the work [2] was, that the hyperdeformed (HD) state of the 36Ar nucleus could be populated in the 24Mg+12C and 20Ne+16O reactions. A recent analysis of the 24Mg+12C elastic scattering [4] revealed the fact that the cross section can be described only by supposing resonances on top of the potential scattering. This very careful analysis incorporated phase-shift study, as well as Regge-pole and energy-dependent resonance calculations. The existence of five resonances have been proved, which have angular momenta 2, 4, 6, 7, 8. These states together with the resonances from the 20Ne+16O reactions seem to establish a rotational band, as shown in the upper part of Fig. 1. Its moment of inertia is in a very good agreement with that of the HD shape predicted from alpha-cluster model [3]. The similarity of the
Dosimetry of narrow band UVB treatments
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
F. L. Freitas
2016-08-01
Full Text Available We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal AlxGayIn1–x–yN semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.
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
Bands and Band Termination in 127La%127La转动带及带终止
董保国; Ragna.,I
2000-01-01
The configuration-dependent shell-correction approach with cranked Nilsson potential is employed for explaining the experimental high-spin spectra in 127La. The experimental high spin band with parity and signature (+,-1/2) consists of two parts with a crossing around I=20h. It is most like to have the configuration[02,6], π(h11/2)2v(h11/2)6 and almost reaching the maximum angular momentum at I=47.5 h. It is in normal deformation region with ε2≈0.22 and γ≈0° up to I=40 h and then moving over the γ-plane to termination atγ＝60。． Comparing calculations and experiment, one notes that the bands are seen to spin values where according to calculation they start to go away clearly from yrast, thus this supports our interpretation. There are strongly deformed (or superdeformed) bands with ε2≈0.35 and ν≈0°. They were calculated to become yrast for I=40h making it very unlikely that the observed bands were strongly deformed. However, they represent a challenge for future experiments. Below I＝21.5 Kthe experimental high spin bands appear to have strong pairing interaction since their moments of inertia go down to 10/2 MeV-1 from I=11.5h to I=19.5 h.%用组态相关推转壳模型Nilsson势研究了C．M．Parry组最近用EUROBALL谱仪观测到的127La高自旋态结构．实验上观测的127La的宇称和辛量子数为(π,α)=(+,-1/2)的带自旋达到(83/2)h．理论计算结果表明该带可能具有组态π(h11/2)2v(h11/2)6．并且几乎达到该带的带终止理论预言值 I=47.5h．该带的形变在I≤40h内处于正常形变区(ε2≈0.22，γ≈0°)，随着角动量的增加ν值逐渐增加，直到ν＝60°时带终止．
Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice
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.
P. Kutin
2006-04-01
Full Text Available This paper deals with design and realization of a PLL synthesizer for the microwave XÃ¢ÂˆÂ’band. The synthesizer is intended for use as a local oscillator in a KÃ¢ÂˆÂ’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 from the frequency doubler is filtered by a band-pass filter and finally amplified by a single stage amplifier.
Analysis of compressive failure of layered materials by kink band broadening
Jensen, Henrik Myhre
1999-01-01
Failure by steady state kink band broadening in uni-directional fibre composites or layered materials is analysed. An incremental scheme for calculation of kink band broadening stresses and lock-up conditions in the band for arbitrary material behaviour is presented. The method is illustrated by...... material data which are representative for polymer matrix composites for which experimental work exists. (C) 1999 Elsevier Science Ltd. All rights reserved....
Wang, E.; Greenblatt, M. (Rutgers, State Univ. of New Jersey, New Brunswick (USA)); Rachidi, I.E.I.; Canadell, E. (Universite de Paris-Sud, Orsay (France)); Whangbo, M.H. (North Carolina State Univ., Raleigh (USA))
1989-06-14
The cesium phosphate tungsten bronze CsP{sub 8}W{sub 8}O{sub 40} exhibits a resistivity hump at {approx} 160 K and a resistivity upturn at {approx} 24 K. To understand the origin of these anomalies, we prepared cesium-deficient phases, Cs{sub 1-x}P{sub 8}W{sub 8}O{sub 40}, and alkali-metal- and molybdenum-substituted phases, Cs{sub x}A{sub y}P{sub 8}W{sub 8}O{sub 40} (x + y > 1) and CsP{sub 8}W{sub 8-x}Mo{sub x}O{sub 40}, and measured their electrical resistivities and magnetic susceptibilities. Those results are interpreted on the basis of the tight-binding band electronic structures calculated for the W{sub 4}O{sub 18} chain and the P{sub 8}W{sub 8}O{sub 40} lattice. 11 refs., 7 figs., 4 tabs.
Shear Banding of Complex Fluids
Divoux, Thibaut; Fardin, Marc A.; Manneville, Sebastien; Lerouge, Sandra
2016-01-01
Even in simple geometries, many complex fluids display nontrivial flow fields, with regions where shear is concentrated. The possibility for such shear banding has been known for several decades, but in recent years, we have seen an upsurge in studies offering an ever-more precise understanding of the phenomenon. The development of new techniques to probe the flow on multiple scales with increasing spatial and temporal resolution has opened the possibility for a synthesis of the many phenomena that could only have been thought of separately before. In this review, we bring together recent research on shear banding in polymeric and soft glassy materials and highlight their similarities and disparities.
Search for superdeformed bands in {sup 154}Dy
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.
Spins of superdeformed band in {sup 192}Hg
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}.
Hypersonic crystal band gaps in Ni/Cu superlattice nanowire arrays
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.
The band edge structure of Pbsub(1-x)Snsub(x)Te is derived in detail using a two band ellipsoidal model and compared with a more rigorous calculation based on six bands. A quantitative comparison is made for two values of the energy gap, corresponding to the cases where x=0 and x=0.17. It was found that, for the occupied states in nondegenerate materials, both models are practically equivalent. Discrepancies may occur only in high degeneracies or deep inversion layers. The agreement between both models was significantly improved by introducing an effective energy gap in the two band model. It is suggested that the use of the effective energy gap may improve the agreement between the two band model and experiment whenever the details of the band edge structure enter the interpretation of the experimental results. (author)
Distillation Calculations with a Programmable Calculator.
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…
Acoustic band pinning in the phononic crystal plates of anti-symmetric structure
Cai Chen; Zhu Xue-Feng; Chen Qian; Yuan Ying; Liang Bin; Cheng Jian-Chun
2011-01-01
Acoustic bands are studied numerically for a Lamb wave propagating in an anti-symmetric structure of a onedimensional 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.
Theoretical study of relative width of photonic band gap for the 3-D dielectric structure
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.
The conduction bands of MgO, MgS and HfO2
Boer, P.K. de; Groot, R.A. de
1998-01-01
Electronic structure calculations for MgO, MgS and HfO2 are reported. It is shown that the conduction bands of MgO and MgS have predominantly anion character, contrary to the common picture of the conduction band being derived from cation states. In transition metal oxides, unoccupied anion states a
X-Band CubeSat Communication System Demonstration
Altunc, Serhat; Kegege, Obadiah; Bundick, Steve; Shaw, Harry; Schaire, Scott; Bussey, George; Crum, Gary; Burke, Jacob C.; Palo, Scott; O'Conor, Darren
2015-01-01
Today's CubeSats mostly operate their communications at UHF- and S-band frequencies. UHF band is presently crowded, thus downlink communications are at lower data rates due to bandwidth limitations and are unreliable due to interference. This research presents an end-to-end robust, innovative, compact, efficient and low cost S-band uplink and X-band downlink CubeSat communication system demonstration between a balloon and a Near Earth Network (NEN) ground system. Since communication systems serve as umbilical cords for space missions, demonstration of this X-band communication system is critical for successfully supporting current and future CubeSat communication needs. This research has three main objectives. The first objective is to design, simulate, and test a CubeSat S- and X-band communication system. Satellite Tool Kit (STK) dynamic link budget calculations and HFSS Simulations and modeling results have been used to trade the merit of various designs for small satellite applications. S- and X-band antennas have been tested in the compact antenna test range at Goddard Space Flight Center (GSFC) to gather radiation pattern data. The second objective is simulate and test a CubeSat compatible X-band communication system at 12.5Mbps including S-band antennas, X-band antennas, Laboratory for Atmospheric and Space Physics (LASP) /GSFC transmitter and an S-band receiver from TRL-5 to TRL-8 by the end of this effort. Different X-band communication system components (antennas, diplexers, etc.) from GSFC, other NASA centers, universities, and private companies have been investigated and traded, and a complete component list for the communication system baseline has been developed by performing analytical and numerical analysis. This objective also includes running simulations and performing trades between different X-band antenna systems to optimize communication system performance. The final objective is to perform an end-to-end X-band CubeSat communication system
Doubly-deformed bands in doubly-magic 56Ni
The spherical-deformed shape coexistence of the doubly-magic 56Ni nucleus is studied by the Monte Carlo shell model based on the quantum Monte Carlo diagonalization method. The coexistence of spherical yrast, first prolate deformed and second deformed states is described by the full pf- and pfg9/2-shell calculations. The states of the first prolate deformed band are shown to be comprised primarily of four-particle and four-hole excitations on top of the correlated ground state. The second deformed band has negative parity states and can be described by including the g9/2 degree of freedom. (orig.)
Photonic band gap of 2D complex lattice photonic crystal
GUAN Chun-ying; YUAN Li-bo
2009-01-01
It is of great significance to present a photonic crystal lattice structure with a wide photonic bandgap. A two-dimension complex lattice photonic crystal is proposed. The photonic crystal is composed of complex lattices with triangular structure, and each single cell is surrounded by six scatterers in an hexagon. The photonic band gaps are calculated based on the plane wave expansion (PWE) method. The results indicate that the photonic crystal has tunable large TM polarization band gap, and a gap-midgap ratio of up to 45.6%.
Optical band gaps of organic semiconductor materials
Costa, José C. S.; Taveira, Ricardo J. S.; Lima, Carlos F. R. A. C.; Mendes, Adélio; Santos, Luís M. N. B. F.
2016-08-01
UV-Vis can be used as an easy and forthright technique to accurately estimate the band gap energy of organic π-conjugated materials, widely used as thin films/composites in organic and hybrid electronic devices such as OLEDs, OPVs and OFETs. The electronic and optical properties, including HOMO-LUMO energy gaps of π-conjugated systems were evaluated by UV-Vis spectroscopy in CHCl3 solution for a large number of relevant π-conjugated systems: tris-8-hydroxyquinolinatos (Alq3, Gaq3, Inq3, Al(qNO2)3, Al(qCl)3, Al(qBr)3, In(qNO2)3, In(qCl)3 and In(qBr)3); triphenylamine derivatives (DDP, p-TTP, TPB, TPD, TDAB, m-MTDAB, NPB, α-NPD); oligoacenes (naphthalene, anthracene, tetracene and rubrene); oligothiophenes (α-2T, β-2T, α-3T, β-3T, α-4T and α-5T). Additionally, some electronic properties were also explored by quantum chemical calculations. The experimental UV-Vis data are in accordance with the DFT predictions and indicate that the band gap energies of the OSCs dissolved in CHCl3 solution are consistent with the values presented for thin films.
Search for band termination in 121Xe
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
Correlations in a band insulator
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
Band structure and nuclear dynamics
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
Metaphyseal bands in osteogenesis imperfecta
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.”
Tolerance bands for functional data.
Rathnayake, Lasitha N; Choudhary, Pankaj K
2016-06-01
Often the object of inference in biomedical applications is a range that brackets a given fraction of individual observations in a population. A classical estimate of this range for univariate measurements is a "tolerance interval." This article develops its natural extension for functional measurements, a "tolerance band," and proposes a methodology for constructing its pointwise and simultaneous versions that incorporates both sparse and dense functional data. Assuming that the measurements are observed with noise, the methodology uses functional principal component analysis in a mixed model framework to represent the measurements and employs bootstrapping to approximate the tolerance factors needed for the bands. The proposed bands also account for uncertainty in the principal components decomposition. Simulations show that the methodology has, generally, acceptable performance unless the data are quite sparse and unbalanced, in which case the bands may be somewhat liberal. The methodology is illustrated using two real datasets, a sparse dataset involving CD4 cell counts and a dense dataset involving core body temperatures. PMID:26574904
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...
Ions in a plasma may be radially separated according to mass using a combination of an axial magnetic field and either a radial or azimuthal electric field. The separation is qualitatively different from that obtained by a plasma centrifuge and the characteristics of confined and unconfined ion orbits are analogous to the phenomenon of band gaps in semiconductors
Band alignment of semiconductors from density-functional theory and many-body perturbation theory
Hinuma, Yoyo; Grüneis, Andreas; Kresse, Georg; Oba, Fumiyasu
2014-10-01
The band lineup, or alignment, of semiconductors is investigated via first-principles calculations based on density functional theory (DFT) and many-body perturbation theory (MBPT). Twenty-one semiconductors including C, Si, and Ge in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, and GaN and ZnO in the wurtzite structure are considered in view of their fundamental and technological importance. Band alignments are determined using the valence and conduction band offsets from heterointerface calculations, the ionization potential (IP) and electron affinity (EA) from surface calculations, and the valence band maximum and conduction band minimum relative to the branch point energy, or charge neutrality level, from bulk calculations. The performance of various approximations to DFT and MBPT, namely the Perdew-Burke-Ernzerhof (PBE) semilocal functional, the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, and the GW approximation with and without vertex corrections in the screened Coulomb interaction, is assessed using the GWΓ1 approximation as a reference, where first-order vertex corrections are included in the self-energy. The experimental IPs, EAs, and band offsets are well reproduced by GWΓ1 for most of the semiconductor surfaces and heterointerfaces considered in this study. The PBE and HSE functionals show sizable errors in the IPs and EAs, in particular for group II-VI semiconductors with wide band gaps, but are much better in the prediction of relative band positions or band offsets due to error cancellation. The performance of the GW approximation is almost on par with GWΓ1 as far as relative band positions are concerned. The band alignments based on average interfacial band offsets for all pairs of 17 semiconductors and branch point energies agree with explicitly calculated interfacial band offsets with small mean absolute errors of both ˜0.1eV, indicating a
Thermal emissivity for finite three-dimensional photonic band gap crystals
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.
Autistic Savant Calendar Calculators.
Patti, Paul J.
This study identified 10 savants with developmental disabilities and an exceptional ability to calculate calendar dates. These "calendar calculators" were asked to demonstrate their abilities, and their strategies were analyzed. The study found that the ability to calculate dates into the past or future varied widely among these calculators. Three…
Electronic band structures of binary skutterudites
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
Electronic band structures of binary skutterudites
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.
Band Gap Engineering of Cd1-xBexSe Alloys
Djillali Bensaid; Mohammed Ameri; Nadia Benseddik; Ali Mir; Nour Eddine Bouzouira; Fethi Benzoudji
2014-01-01
The structural and electronic properties of the ternary Cd1-xBexSe alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within local density approximation (LDA). The calculated equilibrium lattice constants and bulk moduli are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Moreover, the refractive index and the opt...
Microscopic insight in the study of yrast bands in selenium isotopes
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.
Balokhonov, R. R.; Romanova, V. A.
2007-09-01
A thermomechanical model based on physical representations of the motion of dislocation continuum and a model for the initiation and propagation of plastic shear are proposed to describe slow flows of the type of Luders bands. Two-dimensional calculations of Luders band propagation are performed for HSLA-65 steel samples under compression at various strain rates and temperatures. The calculation results are in good agreement with experimental data.
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.
Search for excited superdeformed bands in {sup 151}Dy
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.
Collective band properties in actinide nuclei well deformed
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
Band structures in silicene on monolayer gallium phosphide substrate
Ren, Miaojuan; Li, Mingming; Zhang, Changwen; Yuan, Min; Li, Ping; Li, Feng; Ji, Weixiao; Chen, Xinlian
2016-07-01
Opening a sizable band gap in the zero-gap silicene is a key issue for its application in nanoelectronics. We design new 2D silicene and GaP heterobilayer (Si/GaP HBL) composed of silicene and monolayer (ML) GaP. Based on first-principles calculations, we find that the interaction energies are in the range of -295.5 to -297.5 meV per unit cell, indicating a weak interaction between silicene and gallium phosphide (GaP) monolayer. The band gap changes ranging from 0.06 to 0.44 eV in hybrid HBLs. An unexpected indirect-direct band gap crossover is also observed in HBLs, dependent on the stacking pattern. These provide a possible way to design effective FETs out of silicene on GaP monolayer.
Robust band gap of TiS3 nanofilms.
Kang, Jun; Wang, Lin-Wang
2016-06-01
First-principles calculations have been performed on the band structure of mono- and few-layer TiS3 nanofilms. It is found that the band gap character of the TiS3 films is quite robust, almost independent of layer thickness, vertical strain and stacking order, which is in sharp contrast to most other two-dimensional materials, such as MoS2. The robustness of the band gap originates from the location of the CBM and VBM states, which are at the center atoms of TiS3, and are thus unaffected by the layer-layer coupling. Such a property of TiS3 nanofilms promises good application potential in nanoelectronics and optoelectronics, and also makes TiS3 a good platform to study the electronic properties of a material in the two-dimensional limit. PMID:27029227
Continuously Controlled Optical Band Gap in Oxide Semiconductor Thin Films.
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
Analysis and enhancement of flexural wave stop bands in 2D periodic plates
The band structure and enhancement of flexural wave stop bands in a 2D periodic plate are investigated. A unified method for analysing and designing the stop band of the plates with various attached structures is proposed. The effect of attached structures is considered based on their equivalent parameters (added equivalent mass and equivalent moment of inertia). The influences of the equivalent parameters on the band structures are studied. Three cases are considered: adding pure equivalent mass, pure equivalent moment of inertia and the combination of these two. The stop bands are enhanced via the multi interaction between the host plate and the attached structure. The enhancement pattern is determined, and several ways to obtain a wider combined stop band are presented. The frequency response functions of corresponding finite periodic plates are calculated to verify the stop bands and their enhancement in a number of typical cases. - Highlights: • A unified method for studying the stop band of the plates with various simplified attached structures is proposed. • The enhancement of flexural wave stop bands in a 2D phononic plate is investigated. • The stop bands are widened via multi interaction between the host plate and the attached structure. • The enhancement pattern is determined and several ways to get a wider stop band are presented
Grain size dependent optical band gap of CdI2 films
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.
An experiment using the Eurogam phase II γ-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
Chiral geometry of higher excited bands in triaxial nuclei with particle-hole configuration
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.
Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films
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.
Andersen, O. Krogh
1975-01-01
Two approximate methods for solving the band-structure problem in an efficient and physically transparent way are presented and discussed in detail. The variational principle for the one-electron Hamiltonian is used in both schemes, and the trial functions are linear combinations of energy......-independent augmented plane waves (APW) and muffin-tin orbitals (MTO), respectively. The secular equations are therefore eigenvalue equations, linear in energy. The trial functions are defined with respect to a muffin-tin (MT) potential and the energy bands depend on the potential in the spheres through potential...... parameters which describe the energy dependence of the logarithmic derivatives. Inside the spheres, the energy-independent APW is that linear combination of an exact solution, at the arbitrary but fixed energy Eν, and its energy derivative which matches continuously and differentiably onto the plane...
ALMA Band 5 Cartridge Performance
Billade, Bhushan; Lapkin, I.; Nystrom, O.; Sundin, E.; Fredrixon, M.; Finger, R.; Rashid, H.; Desmaris, V.; Meledin, D.; Pavolotsky, A.; Belitsky, Victor
2010-03-01
Work presented here concerns the design and performance of the ALMA Band 5 cold cartridge, one of the 10 frequency channels of ALMA project, a radio interferometer under construction at Atacama Desert in Chile. The Band 5 cartridge is a dual polarization receiver with the polarization separation performed by orthomode transducer (OMT). For each polarization, Band 5 receiver employs sideband rejection (2SB) scheme based on quadrature layout, with SIS mixers covering 163-211 GHz with 4-8 GHz IF. The LO injection circuitry is integrated with mixer chip and is implemented on the same substrate, resulting in a compact 2SB assembly. Amongst the other ALMA bands, the ALMA Band 5 being the lowest frequency band that uses all cold optics, has the largest mirror. Consequently, ALMA Band 5 mirror along with its support structure leaves very little room for placing OMT, mixers and IF subsystems. The constraints put by the size of cold optics and limited cartridge space, required of us to revise the original 2SB design and adopt a design where all the components like OMT, mixer, IF hybrid, isolators and IF amplifier are directly connected to each other without using any co-ax cables in-between. The IF subsystem uses the space between 4 K and 15 K stage of the cartridge and is thermally connected to 4 K stage. Avoiding co-ax cabling required use of custom designed IF hybrid, furthermore, due to limited cooling capacity at 4 K stage, resistive bias circuitry for the mixers is moved to 15 K stage and the IF hybrid along with an integrated bias-T is implemented using superconducting micro-strip lines. The E-probes for both LO and RF waveguide-to-microstrip transitions are placed perpendicular to the wave direction (back-piece configuration). The RF choke at the end of the probes provides a virtual ground for the RF/LO signal, and the choke is DC grounded to the chassis. The on-chip LO injection is done using a microstrip line directional coupler with slot-line branches in the
NCenter wide band neutrino beam
This memo describes the physical properties of the currently operating N-Center wide band neutrino beam---commonly called the triplet train, following a past tradition of a triplet lens configuration. In reality, in order to gain a larger momentum acceptance and to minimize the angular divergence of the beam, a quadruplet beam (4 lenses) employing point-to-parallel optics at a central momentum of 300 GeV was built. 6 refs., 13 figs., 1 tab
Shear Banding of Complex Fluids
Divoux, Thibaut; Fardin, Marc-Antoine; Manneville, Sebastien; Lerouge, Sandra
2015-01-01
Even in simple geometries many complex fluids display non-trivial flow fields, with regions where shear is concentrated. The possibility for such shear banding has been known since several decades, but the recent years have seen an upsurge of studies offering an ever more precise understanding of the phenomenon. The development of new techniques to probe the flow on multiple scales and with increasing spatial and temporal resolution has opened the possibility for a synthesis of the many pheno...
Planar Defect Modes Excited at the Band Edge of Three-dimensional Photonic Crystals
Iida, Masaru; Tani, Masahiko; Sakai, Kiyomi; Watanabe, Masayoshi; Kitahara, Hideaki; Tohme, Takuya; Wada Takeda, Mitsuo
2004-09-01
We experimentally and numerically studied planar defect modes excited at band-edge resonant mode frequencies in three-dimensional photonic crystals. We identified the observed peaks as the defect modes using the spectrum calculated at the defect layer. The spectrum also clarifies the difference between these modes and ordinary band-edge resonant modes. The calculated spatial distribution of the electric field in the defect modes shows that the defect modes have a characteristic field concentration in the band-edge resonant mode.
Photonic band structures of two-dimensional photonic crystals with deformed lattices
Cai Xiang-Hua; Zheng Wan-Hua; Ma Xiao-Tao; Ren Gang; Xia Jian-Bai
2005-01-01
Using the plane-wave expansion method, we have calculated and analysed the changes of photonic band structures arising from two kinds of deformed lattices, including the stretching and shrinking of lattices. The square lattice with square air holes and the triangular lattice with circular air holes are both studied. Calculated results show that the change of lattice size in some special ranges can enlarge the band gap, which depends strongly on the filling factor of air holes in photonic crystals; and besides, the asymmetric band edges will appear with the broken symmetry of lattices.
Unexpected red shift of C-H vibrational band of Methyl benzoate
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.
Theoretical investigation of electronic specific heat of two-band superconductors
Maksimov, E. G.; Karakozov, A. E.; Gorshunov, B. P.; Zhukova, E. S.; Ponomarev, Ya. G.; Dressel, M.
2011-01-01
We apply the generalized two-band model of superconductivity to calculate the electronic contribution to the specific heat, superconducting gaps and electron-boson coupling constants of the multi-band layered superconductors MgB2 and Ba(Fe0.925Co0.075)2As2. For both compounds, the obtained temperature-behavior of the specific heat well describes the experimental data. We compare our findings with the "two-band - model" that is frequently used to calculate the electronic specific heat, and tha...
Pressure variation of the valence band width in Ge: A self-consistent GW study
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...
Population of rotational bands in superheavy nuclei
The spectroscopy of superheavy elements (SHE) is very important for the modern nuclear physics. Comparing the structure predictions of different theoretical models with the experimental data, one can find out their applicability in the region of SHE. This can be very useful for the determination of the next proton magic number beyond Z = 82. Using the statistical approach, we study the population of rotational bands in super-heavy nuclei produced in fusion-evaporation reactions. The reactions 208Pb(48Ca, 2n)254No, 206Pb(48Ca, 2n)252No, and 204Hg(48Ca, 2n)250Fm are considered. The population cross section of state L+ depends on survival of the compound nucleus against fission. The calculated relative intensities of E2-transitions at different spins, which can be compared with the experimental values, are defined by these partial population cross sections. Fermi-gas model is used for the calculation of level densities, and damping of shell effects with excitation energy and angular momentum is taking into account. For more accurate description of the capture process near the Coulomb barrier we use the quantum diffusion approach based on the formalism of reduced density matrix. Taking the same set of parameters, we also describe the excitation functions for these reactions. The results are in a good agreement with the experiment data. Using the parameter of damping of shell effects with angular momentum, we can estimate the moment of inertia of the nucleus at the saddle point
Shape Coexistence and Band Termination in Doubly Magic Nucleus 40Ca
DONG Bao-Guo; GUO Hong-Chao; SHI Yi-Jin
2005-01-01
Shape coexistence and band structure near yrast line of the Z ＝ N doubly magic nucleus 40Ca have been investigated by the configuration-dependent cranked Nilsson-Strutinsky approach. The observed normal deformed and superdeformed bands are explained and the terminating states are confirmed by the calculations. The transition quadrupole moment Qt of the calculated superdeformed band is in good agreement with the observed one at high spin. There is shape coexistence within the same configuration. Possible normal deformed and superdeformed bands with rotation around the intermediate axis in several interesting configurations of40Ca are discussed. Possible favored superdeformed band terminations in 38Ca and 38Ar are predicted. The experimental results in 38Ar are discussed simply.
Electronic Band Structures of TiO2 with Heavy Nitrogen Doping
XUE Jinbo; LI Qi; LIANG Wei; SHANG Jianku
2008-01-01
The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping (TiO2-xNx).The calculation results indicate that when x≤0.25,isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states.When x≥0.50,an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of isolated N 2p states above the valence-band of TiO2,indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition.
Band structure of CdTe under high pressure
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)
Heterogeneous Calculation of ε
A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of ε. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer
Personal Finance Calculations.
Argo, Mark
1982-01-01
Contains explanations and examples of mathematical calculations for a secondary level course on personal finance. How to calculate total monetary cost of an item, monthly payments, different types of interest, annual percentage rates, and unit pricing is explained. (RM)
Consolidated fuel shielding calculations
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
Table of superdeformed nuclear bands and fission isomers
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.
Table of superdeformed nuclear bands and fission isomers
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
A four parameter formula has been applied to all the yrast and excited superdeformed (SD) bands of even–even nuclei in the A~150 mass region to obtain band moment of inertia J0. In even–even nuclei, totally three yrast SD bands and 16 excited SD bands have been fitted. The measured Qt values and hence the axes ratios have been used to calculate the rigid body J0 values and compared with the fitted values of J0. It is interesting to look at the yrast SD band 152Dy(1), the doubly magic SD nucleus and the first one to be discovered that the J0 values are quite larger than that extracted from Qt measurement. We found that all the excited SD bands in even–even nuclei are signature partner SD bands because the J0 value of each signature partner SD band is almost identical. Among all these excited SD bands, 150Gd(4) is found to be super-rigid in nature having J0 value larger than that observed from the measured Qt value. (author)
Evolution of the Band Alignment at Polar Oxide Interfaces
Burton, J. D.; Tsymbal, Evgeny
2011-03-01
The next generation of electronic devices and systems are envisioned to exploit the multifunctional properties of complex oxide interfaces. Fundamental to this endeavor is an understanding of the electronic band alignment across such interfaces. Engineering this band alignment in all-oxide systems by properly preparing the interfaces is highly desirable. Here we explore an all-oxide metal-insulator interface between, SrTi O3 (STO), and La 1-xAx Mn O3 (LAMO), where A is a divalent cation. The doping level of the manganite, x , offers a parameter which can be varied to engineer the band alignment. We use first-principles density-functional calculations to determine the evolution of the band alignment at La 0.7A0.3 Mn O3 | La 1-xAx O | Ti O2 | SrTi O3 (001) heterointerfaces as the interfacial composition, La 1-xAx , is varied. The position of the valence band maximum (VBM) with respect to the Fermi level increases linearly with interfacial composition x due to the linear dependence of the screened electrostatic interface dipole on the interfacial ionic charge. The importance of the polar nature of LAMO and its background dielectric properties will be discussed. Our results are agreement with recent experimental data reported by Hikita et al.
The Red Edge Problem in asteroid band parameter analysis
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.
Band gap engineering of MoS2 upon compression
López-Suárez, Miquel; Neri, Igor; Rurali, Riccardo
2016-04-01
Molybdenum disulfide (MoS2) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS2 upon both compressive and tensile strains with first-principles density-functional calculations for different number of layers. The results show that the band-gap can be engineered for experimentally attainable strains (i.e., ±0.15). However, compressive strain can result in bucking that can prevent the use of large compressive strain. We then studied the stability of the compression, calculating the critical strain that results in the on-set of buckling for free-standing nanoribbons of different lengths. The results demonstrate that short structures, or few-layer MoS2, show semi-conductor to metal transition upon compressive strain without bucking.
Calculating Clearances for Manipulators
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.
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
Broad-Band Spectral Indices Variability of BL Lacertae by Wavelet Method
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.
Generalized pseudopotential theory of d-band metals
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
Ultra-wide-band NRD-guide Antenna
WANG Xiang-hui; JIANG Yang-sheng; WANG Wen-bing
2005-01-01
A new ultra-wide-band(UWB) horn antenna based on the nonradiative dielectric waveguide (NRD-guide) was proposed to solve the problem of UWB antennas, TEM horns for example, generally suffer from large side leakage. The rule of the theoretical selection of its parameters, if NRD-guide is used as the UWB antennas, is studied firstly, then the radiation characteristics for an open-ended NRD-guide are calculated by FDTD (finite-difference time-domain) method.
Design of smooth orthogonal wavelets with beautiful structure from 2-band to 4-band
无
2006-01-01
A complete algorithm to design 4-band orthogonal wavelets with beautiful structure from 2-band orthogonal wavelets is presented. For more smoothness, the conception of transfer vanishing moment is introduced by transplanting the requirements of vanishing moment from the 4-band wavelets to the 2-band ones. Consequently, the design of 4-band orthogonal wavelets with P vanishing moments and beautiful structure from 2-band ones with P transfer vanishing moments is completed.
Superdeformed band in the $N = Z+4$ nucleus $^{40}$Ar: A projected shell model analysis
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.
How Do Calculators Calculate Trigonometric Functions?
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…
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.
Mechanism of photonic band gap, optical properties, tuning and applications
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)
无
2010-01-01
Absolute band gaps of a two-dimensional triangular-lattice photonic crystal are calculated with the finite-difference time-domain method in this paper.Through calculating the photonic band structures of the triangular-lattice photonic crystal consisting of Ge rods immersed in air with different shapes,it is found that a large absolute band gap of 0.098 (2c/a) can be obtained for the structures with hollow triangular Ge rods immersed in air,corresponding to 19.8% of the middle frequency.The influence of the different factors on the width of the absolute band gaps is also discussed.
Relativistic Model for two-band Superconductivity
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.
Bonds and bands in semiconductors
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
Identification of the UIR bands
Johnson, Fred M.
2016-06-01
Starlight undergoing multiple scattering processes within fluffy grains results in extinction, UV 2175A bump, DIBs and the UIR bands. Spectroscopic lab and DIB data has identified the highly fluorescent molecule Dipyridyl Magnesium Tetrabenzoporphyrin (MgTBP). Reflection and Raman scattering experimental data will be presented which designates this molecule as the primary source for UIR signals. MgTBP sublimes at about 500OC. It is produced via high temperature plasma synthesis within and subsequently ejected from comets which in turn are by-products of solar system-planetary development. Interstellar dust is the left-over refuse which implies prodigious solar system evolution in each galaxy.
Self energy corrections to the ''ab initio'' band structure: Chromium
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 ε. 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 ε≠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
Interface energy of two band superconductors
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...
Deformation bands in porous sandstones their microstructure and petrophysical properties
Torabi, Anita
2007-12-15
deformation bands are characterized by strain hardening, these new bands feature a central slip surface, which indicates late strain softening. They lack the characteristic compaction envelop, and are typified by higher porosity and lower permeability than previously-described cataclastic deformation bands. Intense background fracturing of the host rock and significant initial porosity are considered to be important in creating these newly-discovered deformation bands. In a related study, we investigate, for millimeter- wide deformation bands, the scale limitation inherent in laboratory measurements of porosity and permeability. The scale limitations imposed by the deformation band relative to the physical sample size motivated us to develop a new method for determining porosity and permeability based on image processing. While plug measurements measure the effective permeability across a 25.4 mm (1 inch) long sample, which includes both host rock and deformation band, the method presented here provides a means to estimate porosity and permeability of deformation band on microscale. This method utilizes low-order (one- and two orders) spatial correlation functions to analyze high-resolution, high-magnification backscatter images, to estimate the porosity and specific surface area of the pore-grain interface in the deformed sandstones. Further, this work demonstrates the use of a modified version of the Kozeny-Carmen relation to calculate permeability by using porosity and specific surface area obtained through the image processing. The result shows that permeability difference between the band and the host rock is up to four orders of magnitude. Moreover, the porosities and permeabilities estimated from image processing are lower than those obtained from their plug measurements; hence the traditional laboratory measurements have been overestimating permeability because of the previously-unrecognized scale problem. In addition, the image processing results clearly show that
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.)
Black Scholes’ model and Bollinger bands
Liu, Wei; Huang, Xudong; Zheng, Weian
2006-11-01
Bollinger bands are well-known in stock market as a popular technical analysis tool. We found that Black-Scholes stock price model had this Bollinger bands property also. In this paper, we give the proof of this phenomenon, and give a new distribution of a statistics generated by the Bollinger bands.
Rincon, Rafael F.
2008-01-01
The reconfigurable L-Band radar is an ongoing development at NASA/GSFC that exploits the capability inherently in phased array radar systems with a state-of-the-art data acquisition and real-time processor in order to enable multi-mode measurement techniques in a single radar architecture. The development leverages on the L-Band Imaging Scatterometer, a radar system designed for the development and testing of new radar techniques; and the custom-built DBSAR processor, a highly reconfigurable, high speed data acquisition and processing system. The radar modes currently implemented include scatterometer, synthetic aperture radar, and altimetry; and plans to add new modes such as radiometry and bi-static GNSS signals are being formulated. This development is aimed at enhancing the radar remote sensing capabilities for airborne and spaceborne applications in support of Earth Science and planetary exploration This paper describes the design of the radar and processor systems, explains the operational modes, and discusses preliminary measurements and future plans.
无
2000-01-01
As the infrared technology continues to advance, there is a growing demand for multispectral detectors for advanced IR systems with better target discrimination and identification. Both HgCdTe detectors and quantum well GaAs/AlGaAs photodetectors offer wavelength flexibility from medium wavelength to very long wavelength and multicolor capability in these regions. The main challenges facing all multicolor devices are more complicated device structtures, thicker and multilayer material growth, and more difficult device fabrication, especially when the array size gets larger and pixel size gets smaller. In the paper recent progress in development of two-color HgCdTe photodiodes and quantum well infrared photodetectors is presented.More attention is devoted to HgCdTe detectors. The two-color detector arrays are based upon an n-P-N (the capital letters mean the materials with larger bandgap energy) HgCdTe triple layer heterojunction design. Vertically stacking the two p-n junctions permits incorporation of both detectros into a single pixel. Both sequential mode and simultaneous mode detectors are fabricated. The mode of detection is determined by the fabrication process of the multilayer materials.Also the performances of stacked multicolor QWIPs detectors are presented. For multicolor arrays, QWIP's narrow band spectrum is an advantage, resulting in low spectral crosstalk. The major challenge for QWIP is developing broadband or multicolor optical coupling structures that permit efficient absorption of all required spectral bands.
Band gaps in InN/GaN superlattices: Nonpolar and polar growth directions
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.
Signature Splitting in 7/2 [633]v band of 175Hf
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.
Temperature dependence of band gaps in Si and Ge in the quasi-ion model
Klenner, M.; Falter, C.; Ludwig, W.
We have calculated the temperature dependence of the direct and indirect band gaps in silicon and germanium. The electron-phonon potential as well as the phonon frequencies and eigenvectors are calculated consistently within the rigid quasi-ion model. Comparison is made with experiment and with the theoretical results of Allen and Cardona and Lautenschlager et al.
Electrical installation calculations advanced
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
Electronics Environmental Benefits Calculator
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,...
Electrical installation calculations basic
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
Waste Package Lifting Calculation
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
Thematic mapper studies band correlation analysis
Ungar, S. G.; Kiang, R.
1976-01-01
Spectral data representative of thematic mapper candidate bands 1 and 3 to 7 were obtained by selecting appropriate combinations of bands from the JSC 24 channel multispectral scanner. Of all the bands assigned, only candidate bands 4 (.74 mu to .80 mu) and 5 (.80 mu to .91 mu) showed consistently high intercorrelation from region to region and time to time. This extremely high correlation persisted when looking at the composite data set in a multitemporal, multilocation domain. The GISS investigations lend positive confirmation to the hypothesis, that TM bands 4 and 5 are redundant.
Crossing of large multiquasiparticle magnetic-rotation bands in 198Bi
Pai, H.; Mukherjee, G.; Bhattacharyya, S.; Bhattacharya, C.; Bhattacharya, 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.; Choudhury, D.; Jain, A. K.
2014-12-01
High-spin states in the doubly-odd 198Bi nucleus have been studied by using the Re,187185 (16O ,x n ) reactions at a beam energy of 112.5 MeV. γ -γ coincidences, directional correlation ratio, and integrated polarization asymmetry ratio were measured by using the INGA array with 15 Compton-suppressed clover high-purity germanium (HPGe) detectors. Definite spins and parities were assigned to the observed levels. 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 multiquasiparticle (qp) 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 below the band crossing for the bands B1 and B2.
Crossing of large multi-quasiparticle magnetic rotation bands in $^{198}$Bi
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.
WANG Xue-bin
2008-01-01
The coexistent phenomenon of deformed and transformed adiabatic shear bands(ASBs) of ductile metal was analyzed using the JOHNSON-COOK model and gradient-dependent plasticity(GDP). The effects of melting point, density, heat capacity and work to heat conversion factor were investigated. Higher work to heat conversion factor, lower density, lower heat capacity and higher melting point lead to wider transformed ASB and higher local plastic shear deformation between deformed and transformed ASBs. Higher work to heat conversion factor, lower density, lower heat capacity and lower melting point cause higher local plastic shear deformation in the deformed ASB. Three reasons for the scatter in experimental data on the ASB width were pointed out and the advantages of the work were discussed. If the transformed ASB width is used to back-calculate the internal length parameter in the GDP, undoubtedly, the parameter will be extremely underestimated.
Daghero, D.; Gonnelli, R.S.; Ummarino, G.A.; Dolgov, O.V.; Kortus, J.; Golubov, A.A.; Shulga, S.V.
2004-01-01
We calculate the tunneling density of states (DOS) of MgB2 for different tunneling directions, by directly solving the real-axis, two-band Eliashberg equations (EE). Then we show that the numeric inversion of the standard single-band EE, if applied to the DOS of the two-band superconductor MgB2, may
Endoscopic Treatment of an extruded gastric band
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
Table of members of quasi-bands
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.)
Variants of lumbosacral elastic band.
Carlos Cesar Santín Alfaro
2011-06-01
Full Text Available It is made an intervention research, qualitative and quantitative of two variants of lumbosacral elastic bands used in Provincial Laboratory of Technical Orthopedics in Sancti Spiritus Province, taking into account the high demand for this device and that the laboratory do not often count with the raw material needed for the original lumbosacral belt made by denim cloth which is the conventional belt. The main goal of this research is to explain the technological process and to compare the cost of production of both elastic variants with lumbosacral belt made by cloth which are offer to patients who look for this service , giving them a rapid solution so that they can feel comfortable.
Mohammed Abdulrahim Hamdi
2012-02-01
Full Text Available The mobile and wireless industry is entering an exciting time. Demand for mobile technology is growing at a tremendous rate. Corporations are deploying mobile applications that provide substantial business benefits, and consumers are readily adopting mobile data applications. We present scientific application for mobile phone in steps of software engineering project starting from data gathering, data analysis, designing, coding, packaging, testing and deploying, Mobile Scientific Calculator (MSC enable user to compute any mathematical operation by using this application in mobile phone without needing to use the calculator. Scientific calculator offers three keys the four mathematic operations, the four systems of digits and offering many of functions such as angles functions, power, factorial and other functions. Scientific calculator is suitable for many mobile phones which don t have scientific calculator in its applications, it provide simple design for dealing with its functions for all users. It operated on more than one mobile phone model.
Topics in topological band systems
Huang, Zhoushen
The discovery of integer quantum Hall effect and its subsequent theoretical formulation heralded a new paradigm of thinking in condensed matter physics, which has by now blossomed into the rapidly growing field of topological phases. In this work we investigate several mutually related topics in the framework of topological band theory. In Chapter 2, we study solutions to boundary states on a lattice and see how they are related to the bulk topology. To elicit a real space manifestation of the non-trivial topology, the presence of a physical edge is not strictly necessary. We study two other possibilities, namely the entanglement spectrum associated with an imaginary spatial boundary, and the localization centers of Wannier functions, in Chapters 3,4, and 5. Topological classification through discrete indices is so far possible only for systems described by pure quantum states---in the existing scheme, quantization is lost for systems in mixed states. In Chapter 6, we present a program through which discrete topological indices can be defined for topological band systems at finite temperature, based on Uhlmann's parallel transport of density matrices. The potential of topologocal insulators in realistic applications lies in the existence of Dirac nodes on its surface spectrum. Dirac physics, however, is not exclusive to TI surfaces. In a recently discovered class of materials known as Weyl semimetals, energy nodes which emit linear dispersions also occur in the bulk material. In Chapter 7, we study the possibility of resonance states induced by localized impurities near the nodal energy in Weyl semimetals, which will help us in understanding the stability of density-of-state suppression at the energy nodes. Finally, in Chapter 8, we apply the topological characterization developed for noninteracting particles to a class of interacting spin models in 3D, which are generalizations of Kitaev's honeycomb model, and identify several exotic quantum phases such as spin
Band description of materials with localizing orbitals
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
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
Band structural properties of MoS2 (molybdenite)
Semiconductivity and superconductivity in MoS2 (molybdenite) can be understood in terms of the band structure of MoS2. The band structural properties of MoS2 are presented here. The energy dependence of nsub(eff) and epsilon(infinity)sub(eff) is investigated. Using calculated values of nsub(eff) and epsilon(infinity)sub(eff), the Penn gap has been determined. The value thus obtained is shown to be in good agreement with the reflectivity data and also with the value obtained from the band structure. The Ravindra and Srivastava formula has been shown to give values for the isobaric temperature gradient of Esub(G)[(deltaEsub(G)/deltaT)sub(P)], which are in agreement with the experimental data, and the contribution to (deltaEsub(G)/deltaT)sub(P) due to the electron lattice interaction has been evaluated. In addition, the electronic polarizability has been calculated using a modified Lorentz-Lorenz relation. (author)
Electron correlations in narrow energy bands: modified polar model approach
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.
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)
Out-of-band effects of satellite ocean color sensors.
Wang, Menghua; Naik, Puneeta; Son, SeungHyun
2016-03-20
We analyze the sensor out-of-band (OOB) effects for satellite ocean color sensors of the sea-viewing wild field-of-view sensor (SeaWiFS), the moderate resolution imaging spectroradiometer (MODIS), and the visible infrared imaging radiometer suite (VIIRS) for phytoplankton-dominated open oceans and turbid coastal and inland waters, following the approach of Wang et al. [Appl. Opt.40, 343 (2001)APOPAI0003-693510.1364/AO.40.000343]. The applicability of the open ocean water reflectance model of Morel and Maritorena [J. Geophys. Res.106, 7163 (2001)JGREA20148-022710.1029/2000JC000319] (MM01) for the sensor OOB effects is analyzed for oligotrophic waters in Hawaii. The MM01 model predicted OOB contributions for oligotrophic waters are consistent with the result from in situ measurements. The OOB effects cause an apparent shift in sensor band center wavelengths in radiometric response, which depends on the sensor spectral response function and the target radiance being measured. Effective band center wavelength is introduced and calculated for three satellite sensors and for various water types. Using the effective band center wavelengths, satellite and in situ measured water optical property data can be more meaningfully and accurately compared. It is found that, for oligotrophic waters, the OOB effect is significant for the SeaWiFS 555 nm band (and somewhat 510 nm band), MODIS 412 nm band, and VIIRS 551 nm band. VIIRS and SeaWiFS have similar sensor OOB performance. For coastal and inland waters, however, the OOB effect is generally not significant for all three sensors, even though some small OOB effects do exist. This study highlights the importance of understanding the sensor OOB effect and the necessity of a complete prelaunch sensor characterization on the quality of ocean color products. Furthermore, it shows that hyperspectral in situ optics measurements are preferred for the purpose of accurately validating satellite-measured normalized water
Quasiparticle band structure of thirteen semiconductors and insulators
By using a model dielectric matrix in electron self-energy evaluations the computational effort of a quasiparticle band-structure calculation for a semiconductor is greatly reduced. Applications to various systems with or without inversion symmetry, having narrow or wide band gaps, and semiconductor alloys demonstrate the reliability and accuracy of the method. Calculations have been performed for thirteen semiconducting or insulating materials: Si, LiCl, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, and the Al0.5Ga0.5As and In0.53Ga0.47As alloys. Excellent agreement with experimental results is obtained for the quasiparticle energies for these materials. The only three exceptions, E(Γ1c) of AlP, E(L1c) of AlAs, and E(L1c) of AlSb are discussed and attributed to various experimental uncertainties. Several other quasiparticle-excitation-related properties are also examined in this work. The many-body corrections to the eigenvalues of the valence-band-maximum states obtained from the local-density approximation are calculated for the zinc-blende-structure semiconductors, which are widely used in semiconductor-interface studies. In the present approach, the static screening of the Coulomb interaction between two electrons in a crystal is determined using a model that depends only on the local charge densities at these two points. Since a direct quantitative modeling of the electron self-energy operator has proven difficult, the successful application of the present model-dielectric-function scheme in self-energy calculations makes possible detailed studies of the quasiparticle properties of rather complex systems, which would be otherwise computationally too demanding
Collection of CASIM calculations
Monte Carlo calculations of hadronic cascades at Fermilab have usually been done using the code CASIM written by A. Van Ginneken. These calculations are often performed to determine the quantity of shielding required for radiation protection purposes. A number of examples of such calculations have been presented previously. Several years of practical experience have led the author to develop the collection of additional cases included in the present report. These results along with those given earlier will serve as a useful reference. No attempt was made here to consider all possibilities; rather, the purpose was to develop a useful set of examples. Exceptionally intricate cases should, of course, receive individualized attention as appropriate
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
Radioactive cloud dose calculations
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
Geogebra: Calculation of Centroid
Qamil Kllogjeri; Pellumb Kllogjeri
2012-01-01
Our paper is result of the research done in a special direction for solving problems of physics by using GeoGebra programme: calculation of centroid. Lots of simulations of physical phenomena from the class of Mechanics can be performed and computational problems can be solved with GeoGebra. GeoGebra offers many commands and one of them is the command “centroid” to calculate the coordinates of the centroid of a polygon but, we have created a new tool to calculate the coordinates of the centr...
nuclear reactor design calculations
In this work , the sensitivity of different reactor calculation methods, and the effect of different assumptions and/or approximation are evaluated . A new concept named error map is developed to determine the relative importance of different factors affecting the accuracy of calculations. To achieve this goal a generalized, multigroup, multi dimension code UAR-DEPLETION is developed to calculate the spatial distribution of neutron flux, effective multiplication factor and the spatial composition of a reactor core for a period of time and for specified reactor operating conditions. The code also investigates the fuel management strategies and policies for the entire fuel cycle to meet the constraints of material and operating limitations
Raman bands in Ag nanoparticles obtained in extract of Opuntia ficus-indica plant
Bocarando-Chacon, J.-G.; Cortez-Valadez, M.; Vargas-Vazquez, D.; Rodríguez Melgarejo, F.; Flores-Acosta, M.; Mani-Gonzalez, P. G.; Leon-Sarabia, E.; Navarro-Badilla, A.; Ramírez-Bon, R.
2014-05-01
Silver nanoparticles have been obtained in an extract of Opuntia ficus-indica plant. The size and distribution of nanoparticles were quantified by atomic force microscopy (AFM). The diameter was estimated to be about 15 nm. In addition, energy dispersive X-ray spectroscopy (EDX) peaks of silver were observed in these samples. Three Raman bands have been experimentally detected at 83, 110 and 160 cm-1. The bands at 83 and 110 cm-1 are assigned to the silver-silver Raman modes (skeletal modes) and the Raman mode located at 160 cm-1 has been assigned to breathing modes. Vibrational assignments of Raman modes have been carried out based on the Density Functional Theory (DFT) quantum mechanical calculation. Structural and vibrational properties for small Agn clusters with 2≤n≤9 were determined. Calculated Raman modes for small metal clusters have an approximation trend of Raman bands. These Raman bands were obtained experimentally for silver nanoparticles (AgNP).
Coriolis coupling in the rotational bands of deformed odd-odd nuclei
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
Large band gaps in two-dimensional phononic crystal composed of periodic cross-boards in air
Using the finite-element method, the band structure and the transmission coefficient spectrum of a new two-dimensional phononic crystal (PC) composed of periodic cross-boards in air were investigated. The effects of the geometry parameters on band gaps are discussed. Numerical results show that this PC can yield large band gaps in the low-frequency range. The location and width of the band gaps can be modulated by geometry parameters such as the margin width and cross-angle. Furthermore, the acoustic modes on the edge of the band gaps are calculated to find the role of the cross-board in the formation of band gaps. Results show that the edges of the band gaps are determined, respectively, by the acute or obtuse air regions divided by the cross-board.
First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding
Tan, Yaohua; Ghosh, Avik
2016-01-01
We explore the band structure and ballistic electron transport in twisted bilayer $\\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the original un-twisted $\\textrm{MoS}_2$ bilayer and projected onto an individual layer. The corresponding twist angle dependent indirect bandedges are extracted from the unfolded band structures. Based on a comparison within the same primitive unit cell, an efficient two band effective mass model for indirect conduction and valence valleys is created and parameterized by fitting the unfolded band structures. With the two band effective mass model, transport properties - specifically, we calculate the ballistic transmission in arbitrarily twisted bilayer $\\textrm{MoS}_2$.
Band Alignment for Ambipolar-Doping of SnxZn1-x Te Alloys
袁小娟; 刘建哲; 宁锋; 张勇; 唐黎明
2012-01-01
Using the first-principles band-structure method and a special quasirandom structure（SQS） approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively composition dependent.Due to wave functions full overlapping and delocalization of the Sn outermost p orbits and Zn s orbits,the coupling between these states is very strong,resulting in a significant downshift of conduction band edge with the increase of the Sn concentration x,While the valence band edge keeps almost unchanged compared with that of the binary ZnTe,thus improving the possibility for ambipolar-doping.
Obtaining the band structure of a complicated photonic crystal by linear operations
吴良; 叶卓; 何赛灵
2003-01-01
Absolute band gaps can be created by lifting the degeneracy in the bands of a photonic crystal.To calculate the band structure of a complicated photonic crystal generated by e.g.symmetry breaking,general forms of all possible linear operations are presented in terms of matrices and a procedure to combine these operations is given.Other forms of linear operations(such as the addition,subtraction,and translation transforms) are also presented to obtain an explicit expression for the Fourier coefficient of the dielectric function in the plane-wave expansion method.With the present method,band structures for various complicated photonic crystals(related through these linear operations) can be obtained easily and quickly.As a numerical example,a large absolute band gap for a complicated photonic crystal structure of GaAs is found in the high region of normalized frequency.
Optimization of band-notched UWB antenna using micro-genetic algorithm combined with FDTD
YANG; Xue-xia; SHENG; Jie
2009-01-01
The micro-genetic algorithm(MGA)optimization combined with the finite-difference time-domain(FDTD)method is applied to design a band-notched ultra wide-band(UWB)antenna. A U-type slot on a stepped U-type UWB monopole is used to obtain the band-notched characteristic for 5 GHz wireless local area network(WLAN)band. The measured results show that voltage standing wave ration(VSWR)less than 2 covers 3.1-10.6 GHz operating band and VSWR more than 2 is within 5.150-5.825 GHz notched one with the highest value of 5.6. Agreement among the calculated, HFSS simulated and measured results validates the effectiveness of this MGA-FDTD method, which is efficient for UWB antennas design.
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.
Modulating the band gap of germanane nanoribbons for quantum well devices.
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
Low-frequency band gap mechanism of torsional vibration of lightweight elastic metamaterial shafts
Li, Lixia; Cai, Anjiang
2016-07-01
In this paper, the low-frequency band gap mechanism of torsional vibration is investigated for a kind of light elastic metamaterial (EM) shafts architecture comprised of a radial double-period element periodically as locally resonant oscillators with low frequency property. The dispersion relations are calculated by a method combining the transfer matrix and a lumped-mass method. The theoretical results agree well with finite method simulations, independent of the density of the hard material ring. The effects of the material parameters on the band gaps are further explored numerically. Our results show that in contrast to the traditional EM shaft, the weight of our proposed EM shaft can be reduced by 27% in the same band gap range while the vibration attenuation is kept unchanged, which is very convenient to instruct the potential engineering applications. Finally, the band edge frequencies of the lower band gaps for this light EM shaft are expressed analytically using physical heuristic models.
By virtue of the efficiency of the Dirichlet-to-Neumann map method, we have calculated, for H-polarization (TE mode), the band structure of 2D photonic crystals with a square lattice composed of metallic rods embedded in an air background. The rod in the unit cell is chosen to be circular in shape. Here, from a practical point of view, in order to obtain maximum band gaps, we have studied the band structure as a function of the size of the rods. We have also studied the flat bands appearing in the band structures and have shown that for frequencies around the surface plasmon frequency, the modes are highly localized at the interface between the metallic rods and the air background.
Recent developments in high-spin calculations in atomic nuclei
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.)
Bhardwaj, Anil
2013-01-01
Present study deals with the model calculations of CO Cameron band and CO2+ ultraviolet doublet emissions in the dayglow of Venus. The overhead and limb intensities of CO Cameron band and CO2+ UV doublet emissions are calculated for low, moderate, and high solar activity conditions. Using updated cross sections, the impact of dierent e-CO cross section for Cameron band production is estimated. The electron impact on CO is the major source mechanism of Cameron band, followed by electron and photon impact dissociation of CO2. The overhead intensities of CO Cameron band and CO2+ UV doublet emissions are about a factor of 2 higher in solar maximum than those in solar minimum condition. The effect of solar EUV flux models on the emission intensity is ~30-40% in solar minimum condition and ~2-10% in solar maximum condition. At the altitude of emission peak (135 km), the model predicted limb intensity of CO Cameron band and CO2+ UV doublet emissions in moderate (F10.7 = 130) solar activity condition is about 2400 an...
A Simple Calculator Algorithm.
Cook, Lyle; McWilliam, James
1983-01-01
The problem of finding cube roots when limited to a calculator with only square root capability is discussed. An algorithm is demonstrated and explained which should always produce a good approximation within a few iterations. (MP)
Frederiksen, Morten
2014-01-01
Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs to...... take actual subjective experience into consideration. It points out that, first, Løgstrup places trust alongside calculativeness as a different mode of engaging in social interaction, rather conceiving of trust as a state or the outcome of a decision-making process. Secondly, the analysis must take...
Handout on shielding calculation
In order to avoid the difficulties of the radioprotection supervisors in the tasks related to shielding calculations, is presented in this paper the basic concepts of shielding theory. It also includes exercises and examples. (author)
IRIS core criticality calculations
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)
Unit Cost Compendium Calculations
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...
Shielding calculations for SSC
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
Current interruption transients calculation
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,
Reactor lattice transport calculations
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)
Electrical installation calculations
Watkins, AJ
2006-01-01
Designed to provide a step by step guide to successful application of the electrical installation calculations required in day to day electrical engineering practice, the Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike.Now in its seventh edition, Volume 1 has been fully updated to meet the requirements of the 2330 Level 2 Certificate in Electrotechnical Technology from City & Guilds, and will also prove a vi
Geometric unsharpness calculations
Anderson, D.J. [International Training and Education Group (INTEG), Oakville, Ontario (Canada)
2008-07-15
The majority of radiographers' geometric unsharpness calculations are normally performed with a mathematical formula. However, a majority of codes and standards refer to the use of a nomograph for this calculation. Upon first review, the use of a nomograph appears more complicated but with a few minutes of study and practice it can be just as effective. A review of this article should provide enlightenment. (author)
Tagg, Tei; Kjærgaard, Henrik Grum; Lane, Joseph R.;
2015-01-01
observed at approximately 2500 nm. The TDDFT calculations not only allow the prediction of these low energy bands but also, in concert with recently developed natural transition orbital (NTO) analysis, give detailed insights into the nature of the transitions involved. It is found that these bands around...
Solvation effects on the band edge positions of photocatalysts from first principles
Ping, Yuan; Sundararaman, Ravishankar; Goddard, William A.
2015-01-01
The band edge positions of photocatalysts relative to the redox potentials of water play an important role in determining the efficiency of photoelectrochemical cells. These band positions depend on the structure of the solid–liquid interface, but direct ab initio molecular dynamics calculations of these interfaces, while expected to be accurate, are too computationally demanding for high-throughput materials screening. Thus rapid theoretical screening of new photocatalyst materials requires ...
Electronic band structure of tetracene-TCNQ and perylene-TCNQ compounds
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 ...
Effect of Band Contact on the Temperature Distribution for Dry Friction Clutch
O.I. Abdullah; J. Schlattmann
2013-01-01
In this study, the two dimensional heat conduction problem for the dry friction clutch disc is modeled mathematically analysis and is solved numerically using finite element method, to determine the temperature field when band contacts occurs between the rubbing surfaces during the operation of an automotive clutch. Temperature calculation have been made for contact area of different band width and the results obtained compared with these attained when complete contact occurs. Furthermore,...
Amir Reza Sadrolhosseini; Suraya Abdul Rashid; Noor, A. S. M.; Alireza Kharazmi; Lim, H. N.; 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...
Observations of silicate reststrahlen bands in lunar infrared spectra
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.
The APOGEE Spectral Line List for H band Spectroscopy
Shetrone, Matthew; Lawler, James; Prieto, Carlos Allende; Johnson, Jennifer A; Smith, Verne; Cunha, Katia; Holtzman, Jon; Perez, Ana Garcia; Meszaros, Szabolcs; Sobeck, Jennifer; Zamora, Olga; Garcia-Hernandez, Anibal; Souto, Diogo; Chojnowski, Drew; Koesterke, Lars; Majewski, Steven
2015-01-01
We present the $H$ band spectral line lists adopted by the Apache Point Observatory Galactic Evolution Experiment (APOGEE). The APOGEE line lists comprise astrophysical, theoretical, and laboratory sources from the literature, as well as newly evaluated astrophysical oscillator strengths and damping parameters. We discuss the construction of the APOGEE line list, which is one of the critical inputs for the APOGEE Stellar Parameters and Chemical Abundances Pipeline (ASPCAP), and present three different versions that have been used at various stages of the project. The methodology for the newly calculated astrophysical line lists is reviewed. The largest of these three line lists contains 134457 molecular and atomic transitions. In addition to the format adopted to store the data, the line lists are available in MOOG, Synspec and Turbospectrum formats. We also present a list of $H$ band spectral features that are either poorly represented or completely missing in our line list. This list is based on the average...
Signature inversion in the yrast band of 164Ta
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
Topological Raman band in the carbon nanohorn.
Sasaki, Ken-ichi; Sekine, Yoshiaki; Tateno, Kouta; Gotoh, Hideki
2013-09-13
Raman spectroscopy has been used in chemistry and physics to investigate the fundamental process involving light and phonons. The carbon nanohorn introduces a new subject to Raman spectroscopy, namely topology. We show theoretically that a photoexcited carrier with a nonzero winding number activates a topological D Raman band through the Aharonov-Bohm effect. The topology-induced D Raman band can be distinguished from the ordinary D Raman band for a graphene edge by its peak position. PMID:24074113
Coherent band pathways between knots and links
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.
Anharmonicity of the excited octupole band in actinides using supersymmetric quantum mechanics
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.
Possible chiral bands in 194Tl
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.
Flat-band engineering of mobility edges
Danieli, Carlo; Bodyfelt, Joshua D.; Flach, Sergej
2015-06-01
Properly modulated flat-band lattices have a divergent density of states at the flat-band energy. Quasiperiodic modulations are known to host a metal-insulator transition already in one space dimension. Their embedding into flat-band geometries consequently allows for a precise engineering and fine tuning of mobility edges. We obtain analytic expressions for singular mobility edges for two flat-band lattice examples. In particular, we engineer cases with arbitrarily small energy separations of mobility edge, zeroes, and divergencies.
MODIS/Terra 8-Day Clear Sky Radiance Bias Daily L3 Global 1Deg Zonal Bands V005
National Aeronautics and Space Administration — MODIS 8-day clear-sky radiance bias (observed - calculated) statistics are provided for 1Deg latitudinal zones and selected thermal bands. Separation by day and...
MODIS/Terra 8-Day Clear Sky Radiance Bias Daily L3 Global 1Deg Zonal Bands V006
National Aeronautics and Space Administration — MODIS 8-day clear-sky radiance bias (observed - calculated) statistics are provided for 1Deg latitudinal zones and selected thermal bands. Separation by day and...
MODIS/Aqua 8-Day Clear Sky Radiance Bias Daily L3 Global 1Deg Zonal Bands V005
National Aeronautics and Space Administration — MODIS 8-day clear-sky radiance bias (observed - calculated) statistics are provided for 1Deg latitudinal zones and selected thermal bands. Separation by day and...
MODIS/Aqua 8-Day Clear Sky Radiance Bias Daily L3 Global 1Deg Zonal Bands V006
National Aeronautics and Space Administration — MODIS 8-day clear-sky radiance bias (observed - calculated) statistics are provided for 1Deg latitudinal zones and selected thermal bands. Separation by day and...
Two-dimensional topological bands on the surface of ZrSnTe crystal
Lou, R.; Ma, J. -Z.; Xu, Q. -N.; Fu, B. -B.; Kong, L. -Y.; Shi, Y. -G.; P Richard; Weng, H. -M.; Fang, Z.; Sun, S. -S.; Wang, Q; Lei, H. -C.; Qian, T.; H. Ding; Wang, S.-C.
2016-01-01
By using angle-resolved photoemission spectroscopy combined with first-principles calculations, we reveal that the topmost unit cell of ZrSnTe crystal hosts two-dimensional (2D) electronic bands of topological insulator (TI) state, though such a TI state is defined with a curved Fermi level instead of a global band gap. Furthermore, we find that by modifying the dangling bonds on the surface through hydrogenation, this 2D band structure can be manipulated so that the expected global energy ga...
Determination of conduction and valence band electronic structure of anatase and rutile TiO2
Jakub Szlachetko; Katarzyna Michalow-Mauke; Maarten Nachtegaal; Jacinto Sá
2014-03-01
Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelastic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti -band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase possesses localized states located in the band gap where electrons can be trapped, which are almost absent in the rutile structure. This could well explain the reported longer lifetimes in anatase. It was revealed that HR-XAS is insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps.
Gorczyca,, I.; Łepkowski, S. P.; Suski, T.;
2009-01-01
atomic arrangements are examined. Particular attention is paid to the magnitude of and trends in bowing of the band gaps. Indium composition fluctuation (clustering) is simulated by different distributions of In atoms and it is shown that it strongly influences the band gaps. The gaps are considerably......The electronic band structures of InxGa1-xN, InxAl1-xN, and InxGayAl1-x-yN alloys are calculated by ab initio methods using a supercell geometry, and the effects of varying the composition and atomic arrangements methods using a supercell geometry, and the effects of varying the composition and...
Multiple superdeformed bands in 194Hg and their dynamical moments of inertia
Three superdeformed bands have been observed in 194Hg. The dynamical moment of inertia J(2) of all three bands is observed to increase by 30-40% over the frequency range ℎω=0.1-0.4 MeV. This phenomena can be understood in terms of the gradual alignment of pairs of high-j intruder orbitals within the framework of the cranked Woods-Saxon and Nilsson models including pairing. The calculations together with the observed J(2) behaviour of the three bands indicate that pairing correlations in the superdeformed minimum are rather weak. (orig.)
A Composite Chiral Pair of Rotational Bands in the odd-A Nucleus 135Nd
Zhu, S; Nayak, B K; Ghugre, S S; Pattabiraman, N S; Fossan, D B; Koike, T; Starosta, K; Vaman, C; Janssens, R V F; Chakravarthy, R S; Whitehead, M; Macchiavelli, A O; Frauendorf, S
2003-01-01
High-spin states in 135Nd were populated with the 110Pd(30Si,5n)135Nd reaction at a 30Si bombarding energy of 133 MeV. Two Delta(I)=1 bands with close excitation energies and the same parity were observed. These bands are directly linked by Delta(I)=1 and Delta(I)=2 transitions. The chiral nature of these two bands is confirmed by comparison with three-dimensional tilted axis cranking calculations. This is the first observation of a three-quasiparticle chiral structure and established the primarily geometric nature of this phenomenon.
The conduction bands of MgO, MgS and HfO2
de Boer, P. K.; de Groot, R. A.
1998-01-01
Electronic structure calculations for MgO, MgS and HfO2 are reported. It is shown that the conduction bands of MgO and MgS have predominantly anion character, contrary to the common picture of the conduction band being derived from cation states. In transition metal oxides, unoccupied anion states are less important due to the presence of metal d states. The anion states are, however, still not negligible for a correct description of the conduction band, as will be shown for HfO2.
Highly deformed intruder bands in the A ≅ 130 mass region
Deformed shell model calculations based on an average Woods-Saxon potential with a monopole pairing force included show for a number of nuclei close to A ≅ 130 the appearance of rotational bands with a large deformation, β2 ≅ 0.4. These bands, which are related to the alignment of i13/2 neutrons, become yrast at high spin (I > or approx. 30 ℎ) and can be identified with the so-called 'superdeformed' bands observed in e.g. 132Ce. (orig.)
Anomalous electrical resistivity and Hall constant of Anderson lattice with finite f-band width
Panwar, S S
2002-01-01
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 rho(T) and Hall constant R sub H (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 rho(T) disappears, while the low-temperature peak in R sub H (T) becomes sharper. (author)
Band dispersion of MgB sub 2 , graphite and diamond from resonant inelastic scattering
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.
Band inversion mechanism in topological insulators: A guideline for materials design
Zhu, Zhiyong
2012-06-01
Alteration of the topological order by band inversion is a key ingredient of a topologically nontrivial material. Using first-principles calculations for HgTe, PtScBi, and Bi2Se3, we argue that it is not accurate to ascribe the band inversion to the spin-orbit coupling. Instead, scalar relativistic effects and/or lattice distortions are found to be essential. Therefore, the search for topologically nontrivial materials should focus on band shifts due to these mechanisms rather than spin-orbit coupling. We propose an effective scheme to search for new topological insulators.
Iterative LCAO treatment with overlap and band occupation in the iron-group metals
Del Re, G.; Kolár, M.; Cyrot-Lackmann, F.
1985-01-01
A study of the LCAO scheme for the iron-group s- and d-bands is carried out with special emphasis on : (a) the choice of the AO basis and its adjustment to reproduce approaches like the renormalized-atom ansatz; (b) the dependence of the final results on overlap and the number of neighbours taken into account (s-band calculations require at least neighbours from up to the 12th shell, whereas for d-band 2nd neighbours are required at worst); (c) principle of Fermi-level equalization as a techn...
Anomalous electrical resistivity and Hall constant of Anderson lattice with finite f-band width
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)
Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.
Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya
2016-12-01
An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range. PMID:26768147
A thermodynamic study of shear banding in polymer solutions
Hooshyar, Soroush; Germann, Natalie
2016-06-01
Although shear banding is a ubiquitous phenomenon observed in soft materials, the mechanisms that give rise to shear-band formation are not always the same. In this work, we develop a new two-fluid model for semi-dilute entangled polymer solutions using the generalized bracket approach of nonequilibrium thermodynamics. The model is based on the hypothesis that the direct coupling between polymer stress and concentration is the driving mechanism of steady shear-band formation. To obtain smooth banded profiles in the two-fluid framework, a new stress-diffusive term is added to the time evolution equation for the conformation tensor. The advantage of the new model is that the differential velocity is treated as a state variable. This allows a straightforward implementation of the additional boundary conditions arising from the derivative diffusive terms with respect to this new state variable. To capture the overshoot of the shear stress during the start of a simple shear flow, we utilize a nonlinear Giesekus relaxation. Moreover, we include an additional relaxation term that resembles the term used in the Rouse linear entangled polymer model to account for convective constraint release and chain stretch to generate the upturn of the flow curve at large shear rates. Numerical calculations performed for cylindrical Couette flow confirm the independency of the solution from the deformation history and initial conditions. Furthermore, we find that stress-induced migration is the responsible diffusive term for steady-state shear banding. Because of its simplicity, the new model is an ideal candidate for the use in the simulation of more complex flows.
Uncertainty calculations made easier
Hogenbirk, A.
1994-07-01
The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL).
Uncertainty calculations made easier
The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)
The full quasiparticle band structure of CdWO4 is calculated within the single-shot GW (G0W0) approximation using maximally localized Wannier functions, which allows one to assess the validity of the commonly used scissor operator. Calculations are performed using the Godby–Needs plasmon pole model and the accurate contour deformation technique. It is shown that while the two methods yield identical band gap energies, the low-lying states are given inaccurately by the plasmon pole model. We report a band gap energy of 4.94 eV, including spin–orbit interaction at the DFT–LDA (density functional theory–local density approximation) level. Quasiparticle renormalization in CdWO4 is shown to be correlated with localization distance. Electron and hole effective masses are calculated at the DFT and G0W0 levels. (paper)
Motagh, Mahdi; Haghshenas Haghighi, Mahmud; Shamshiri, Roghaye; Esmaeili, Mustapha
2015-05-01
The ongoing pattern of groundwater induced land subsidence in major valleys and agricultural regions of Iran has been recently documented by several studies (e.g. [1-4]) using C-band Interferometric Synthetic Aperture Radar (InSAR) observations. In this article we present the results of our research in which we evaluated the performance of C-band, L-band and X-band SAR data, using time-series method of small baseline subset (SBAS), to retrieve long time series of ground subsidence in agricultural regions in the country. Two major groundwater basins have been selected for this purpose: (1) Rafsanjan Valley in the Kerman province of central Iran and (2) Tehran Plain (capital of Iran). We also report on our experience using dualpolarimetry (HH/VV) X-band SAR data for Persistent Scatterer (PS) deformation analysis in natural terrains subject to high rate of deformation.
Calculation of statistical entropic measures in a model of solids
In this work, a one-dimensional model of crystalline solids based on the Dirac comb limit of the Krönig–Penney model is considered. From the wave functions of the valence electrons, we calculate a statistical measure of complexity and the Fisher–Shannon information for the lower energy electronic bands appearing in the system. All these magnitudes present an extremal value for the case of solids having half-filled bands, a configuration where in general a high conductivity is attained in real solids, such as it happens with the monovalent metals. -- Highlights: ► A simplified model of solids is considered. Its electronic band structure is calculated. ► The statistical complexity and the Fisher–Shannon information are computed on this model. ► The extremal value for this indicators are taken on the configurations showing the highest conductivity.
Calculation of statistical entropic measures in a model of solids
Sañudo, Jaime, E-mail: jsr@unex.es [Departamento de Física, Facultad de Ciencias, Universidad de Extremadura, E-06071 Badajoz (Spain); BIFI, Universidad de Zaragoza, E-50009 Zaragoza (Spain); López-Ruiz, Ricardo, E-mail: rilopez@unizar.es [DIIS and BIFI, Facultad de Ciencias, Universidad de Zaragoza, E-50009 Zaragoza (Spain)
2012-07-09
In this work, a one-dimensional model of crystalline solids based on the Dirac comb limit of the Krönig–Penney model is considered. From the wave functions of the valence electrons, we calculate a statistical measure of complexity and the Fisher–Shannon information for the lower energy electronic bands appearing in the system. All these magnitudes present an extremal value for the case of solids having half-filled bands, a configuration where in general a high conductivity is attained in real solids, such as it happens with the monovalent metals. -- Highlights: ► A simplified model of solids is considered. Its electronic band structure is calculated. ► The statistical complexity and the Fisher–Shannon information are computed on this model. ► The extremal value for this indicators are taken on the configurations showing the highest conductivity.
Johnson, D H
2013-01-01
The R6 procedure is used for the prevention and prediction of crack behaviour and other defects in the reactor pressure vessel(RPV). The RPV material is an upper-bainitic, low alloy steel structure, which deforms inhomogeneously when yielding. The current codes that are used to design and calculate the fracture, within an RPV, assume that the material yields continuously as the size of the L¨uders strain is less than 2%. However, the work of Wenman et al[1] has shown that the inclusion of a L...
Progress on theoretical calculation
The calculation program NPPD-2 of neutron reaction data in the energy region from 10-11 to 20 MeV has been researched with extending the energy from 5 to 20 MeV. In this program, the cascade γ-de-excitations of the compound nucleus and residual nucleus are described by means of the Troubetzkoy's statistical model and the conservation relations of angular momentum and parity are are considered. This program may be used for the calculations of the natural element, with the number of isotopes less than 10. The program has been finished and the calculations for oxygen are being done in order to test the program. The reaction channels in n + 40Ca, which considered in NPPD-2, are presented
Daylight calculations in practice
Iversen, Anne; Roy, Nicolas; Hvass, Mette;
The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Experience has shown that results for the same room, obtained from two daylight simulation...... programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities....... The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Furthermore the aim was to provide knowledge of how to build up the 3D models that were to be...
Geogebra: Calculation of Centroid
Qamil Kllogjeri
2012-09-01
Full Text Available Our paper is result of the research done in a special direction for solving problems of physics by using GeoGebra programme: calculation of centroid. Lots of simulations of physical phenomena from the class of Mechanics can be performed and computational problems can be solved with GeoGebra. GeoGebra offers many commands and one of them is the command “centroid” to calculate the coordinates of the centroid of a polygon but, we have created a new tool to calculate the coordinates of the centroid of a plane region bounded by curves. Our work is part of the passionate work of many GeoGebra users which will result with a very rich fund of GeoGebra virtual tools, examples and experiences that will be worldwidely available for many teachers and practioners.
Solid State KA-Band, Solid State W-Band and TWT Amplifiers Project
National Aeronautics and Space Administration — Phase I of the proposal describes plans to develop a state of the art transmitter for the W-Band and KA -Band Cloud Radar system. Our focus will be concentrated in...
Strain effects on band structure of wurtzite ZnO: a GGA + U study
Band structures in wurtzite bulk ZnO/Zn1−xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. Strain effects on band gap, splitting energies of valence bands, electron and hole effective masses in strained bulk ZnO are discussed. According to the results, the band gap increases gradually with increasing stress in strained ZnO as an Mg content of Zn1−xMgxO substrate less than 0.3, which is consistent with the experimental results. It is further demonstrated that electron mass of conduction band (CB) under stress increases slightly. There are almost no changes in effective masses of light hole band (LHB) and heavy hole band (HHB) along [00k] and [k00] directions under stress, and stress leads to an obvious decrease in effective masses of crystal splitting band (CSB) along the same directions. (semiconductor materials)
Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
Mecholsky, Nicholas; Resca, Lorenzo; Pegg, Ian; Fornari, Marco
2015-03-01
Transport properties of materials depend upon features of band structures near extrema in the BZ. Such features are generally described in terms of quadratic expansions and effective masses. Such expansions, however, are permissible only under strict conditions that are sometimes violated by materials. Suggestive terms such as ``band warping'' have been used to refer to such situations and ad hoc methods have been developed to treat them. We develop a generally applicable theory, based on radial expansions, and a corresponding definition of angular effective mass which also accounts for effects of band non-parabolicity and anisotropy. Further, we develop precise procedures to evaluate band warping quantitatively and as an example we analyze the warping features of valence bands in silicon using first-principles calculations and we compare those with semi-empirical models. We use our theory to generalize derivations of transport coefficients for cases of either single or multiple electronic bands, with either quadratically expansible or warped energy surfaces. We introduce the transport-equivalent ellipsoid and illustrate the drastic effects that band warping can induce on thermoelectric properties using multi-band models. Vitreous State Laboratory and Samsung's GRO program.
Photonic band gap of superconductor-medium structure: Two-dimensional triangular lattice
Liu, Wan-guo; Pan, Feng-ming, E-mail: fmpan@nuaa.edu.cn; Cai, Li-wei
2014-05-15
Highlights: • Plane wave expansion is generalized to superconductor-medium periodic structure. • A wider band gap appears than that in conventional photonic crystals. • Part of original energy levels are rearranged upon consideration of the superconductivity. • Band gap width decreases monotonically with penetration length, but not with the filling factor. • Band gaps can be partially shut down or opened by adjusting filling factor. - Abstract: Based on London theory a general form of wave equation is formulated for both dielectric medium and superconductor. Using the wave equation and applying plane wave expansion, we have numerically calculated the band structures and density of states of a photonic crystal, whose intersection is constructed by a two-dimensional triangular lattice of superconductor padding in dielectric medium. Results indicate a wider band gap in the superconductor-medium photonic crystal than that in conventional photonic crystals. And part of original energy levels are found to be rearranged upon consideration of the superconductivity. The dependence of band gap on penetration length and filling factor is also discussed. Band gap width decreases monotonically with the penetration length, but not with the filling factor. Band gaps can be partially shut down or opened by adjusting filling factor.
High spin yrast and non yrast bands in 176 Os, 178 Os and 180 Os
High spin yrast and non-yrast states have been identified in 176Os, 178Os and 180Os using (16O,xn) reactions, and γ-ray techniques. Band crossing anomalies are observed in each of the positive parity yrast bands. The magnitude of these anomalies decreases with decreasing neutron number, an effect attributed to the change in the moment of inertia of the ground state rotational bands. A 23 ns isomer is identified at 1930 keV in 180Os. The configuration of this isomer is discussed on the basis of the properties of its rotational band. Negative parity, odd and even spin, sideband sequences are observed in each isotope. Their relationship to rotation aligned octupole and 2-quasiparticle bands is discussed from their excitation energies, band spacings, and decay properties. Detailed calculations for Coriolis mixed bands are carried out for the likely 2-quasiproton and 2-quasineutron configurations. An anomaly observed at spin 17 in the odd-spin negative parity sequence in 180Os is attributed to a band crossing with a four quasiparticle configuration
Population dose calculation technique
An original method is suggested for calculating the population doses from gas and aerosol radioactive releases. The method is based on the assumption of uniform population and arable land distribution. The validity of this assumption has been proved for a rather large condition range. Though, some modified formulae are given to take into account the non-uniformity of population distribution, connected with large cities, on the one hand, and with woods, shores, regional borders, on the other hand. Employment of the suggested method results in an apriciable calculation accuracy rise for the long-living slowly precipitating radionuclides as compared with the existing methods
Big Bang Nucleosynthesis Calculation
Kurki-Suonio, H
2001-01-01
I review standard big bang nucleosynthesis and some versions of nonstandard BBN. The abundances of the primordial isotopes D, He-3, and Li-7 produced in standard BBN can be calculated as a function of the baryon density with an accuracy of about 10%. For He-4 the accuracy is better than 1%. The calculated abundances agree fairly well with observations, but the baryon density of the universe cannot be determined with high precision. Possibilities for nonstandard BBN include inhomogeneous and antimatter BBN and nonzero neutrino chemical potentials.
Electrical installation calculations
Watkins, AJ
2006-01-01
Designed to provide a step by step guide to successful application of the electrical installation calculations required in day to day electrical engineering practice, the Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both Foundation and Modern Apprentices, and professional electrical installation engineers alike.Now in its sixth edition, Volume 2 has been fully updated to meet the requirements of the 2330 Level 3 Certificate in Electrotechnical Technology from City & Guilds, and will also prove a vital purchase for students of Level 3
Djouadi, Abdelhak
2002-01-01
I discuss the various available tools for the study of the properties of the new particles predicted in the Minimal Supersymmetric extension of the Standard Model. Emphasis will be put on the codes for the determination of the sparticle and Higgs boson spectrum. Codes for the calculation of production cross sections, decay widths and branching ratios, Dark Matter relic density and detection rates, as well as codes for automatic analytical calculations and Monte-Carlo event generators for Supersymmetric processes will be briefly discussed.
Three recent TDHF calculations
Three applications of TDHF are discussed. First, vibrational spectra of a post grazing collision 40Ca nucleus is examined and found to contain many high energy components, qualitatively consistent with recent Orsay experiments. Second, the fusion cross section in energy and angular momentum are calculated for 16O + 24Mg to exhibit the parameters of the low l window for this system. A sensitivity of the fusion cross section to the effective two body potential is discussed. Last, a preliminary analysis of 86Kr + 139La at E/sub lab/ = 505 MeV calculated in the frozen approximation is displayed, compared to experiment and discussed
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 inves...
Semiconductor resonator solitons above band gap
Taranenko, V. B.; Weiss, C. O.; Stolz, W.
2001-01-01
We show experimentally the existence of bright and dark spatial solitons in semiconductor resonators for excitation above the band gap energy. These solitons can be switched on, both spontaneously and with address pulses, without the thermal delay found for solitons below the band gap which is unfavorable for applications. The differences between soliton properties above and below gap energy are discussed.
Solid state ku-band power amplifier
Bowers, H. C.; Lockyear, W. H.
1972-01-01
The design, fabrication, and testing of two types of IMPATT diode reflection amplifiers and a transmission amplifier are given. The Ku-band IMPATT diode development is discussed. Circuitry and electrical performance of the final version of the Ku-band amplifier is described. Construction details and an outline and mounting drawing are presented.
Link adaptation in unlicensed radio bands
Haartsen, Jaap C.; Schutter, George B.W.
2005-01-01
This paper presents a new collaborative mechanism for efficient coordination of radio communication devices, in particular addressing the unlicensed ISM band at 2.4 GHz. As the traffic in the ISM band is increasing tremendously, the potential for interference between uncoordinated devices is becomin
Kleinberg, L.
1982-01-01
Circuit uses standard components to overcome common limitation of JFET amplifiers. Low-noise band-pass amplifier employs JFET and operational amplifier. High gain and band-pass characteristics are achieved with suitable choice of resistances and capacitances. Circuit should find use as low-noise amplifier, for example as first stage instrumentation systems.
Maximizing band gaps in plate structures
Halkjær, Søren; Sigmund, Ole; Jensen, Jakob Søndergaard
2006-01-01
Band gaps, i.e., frequency ranges in which waves cannot propagate, can be found in elastic structures for which there is a certain periodic modulation of the material properties or structure. In this paper, we maximize the band gap size for bending waves in a Mindlin plate. We analyze an infinite...
Getting Elementary Students Involved in Band
Moore, Patience
2009-01-01
The author discusses getting elementary students involved in a band. The goals of an elementary band instructor should include introduction of good practice habits, working within an ensemble, and rehearsal procedures, along with the focusing on the essentials of music. Instructors should let students use the basic instruments: flute, clarinet,…
Low band gap polymers for organic photovoltaics
Bundgaard, Eva; Krebs, Frederik C
2007-01-01
Low band gap polymer materials and their application in organic photovoltaics (OPV) are reviewed. We detail the synthetic approaches to low band gap polymer materials starting from the early methodologies employing quinoid homopolymer structures to the current state of the art that relies...
Band structure of surface barrier states and resonances
Full text: G. Binnig and H. Rohrer, Nobel Prize Winners for the invention of the Scanning Tunneling Microscope, write in the opening sentence of one of their papers, co-authored with others : 'One of the fundamental problems in surface physics is obtaining knowledge of the electron-metal-surface interaction potential.' Although it is known that the surface barrier has an 'image' asymptotic form and saturates or weakens closer to the crystal surface, the position of the image tail, momentum dependence of the barrier height and saturation closer to the surface have not been agreed upon by different workers and techniques to this day. Ab initio calculations using the density functional approximation produce locations for the position of the image tail which differ by ∼50% depending on whether the exiting or incoming electron is considered part of the crystal or a classical charge interacting with the electron gas. Very low energy electron diffraction (VLEED), k-resolved inverse photoemission spectroscopy (KRIPES) and 2-photon photoemission spectroscopy (2PPE) are sensitive to the barrier but analyses to date have not yielded consistent conclusions. In this work we have used our plane-wave scattering method to calculate the barrier energy band structure for Cu (001) over the whole SBZ to compare with experimental results from KRIPES and 2PPE data as well as the calculation of Smith et al. This calculation used a parameterized nearly-free-electron function to represent the substrate scattering and could only produce states not resonances which occur outside of bulk band gaps and above the barrier height. As well, no inelastic scattering could be included. We show that inelastic scattering, surface restructuring and an extended data-base must be included for definitive conclusions about details of the barrier. Also, our calculation shows above-barrier resonances are strong and should be measured by experimentalists to extract the momentum dependent saturation and
An Example of Suppression of Spurious Stop-Bands of EBG Band-Stop Filter
Dušan Nešić; Branko Kolundžija
2011-01-01
Based on the well known theory of infinite periodic structures, analytical theory of EBG (electromagnetic band gap) cells suppressing 6 higher (spurious) stop-bands is developed. Using such cells in a cascade the straight-forward procedure for design of the corresponding EBG band-stop filter is proposed, with possibility to control the width and the depth of the stop-band. The analytical theory is confirmed by the EM simulation of the filter realized in the microstrip technology.
Signature and parity splitting in rotational bands and chiral bands. Double minimum potential model
The effects of the signature and parity splitting in nuclear spectra and the properties of the chiral bands are analyzed basing on a one-dimensional Schrödinger equation with a double-minimum potential. Rotational bands in odd axial nuclei, alternating parity bands in even-even nuclei and the chiral bands in odd-odd nuclei are considered. The results obtained are discussed.
Ga-doped ZnO (GZO) thin films were deposited on glass substrates by a radio frequency magnetron sputtering technique. The optical properties of the deposited GZO films were evaluated using an optical transmission measurement. The optical band gap increased from 3.32 eV to 3.45 eV with the increasing carrier density from 2.0 × 1020 cm−3 to 3.24 × 1020 cm−3. Based on the experimental results, the optical band gap as a function of carrier density is systematically investigated with four available theoretical models taken into consideration. The blueshift of the optical band gap in GZO films can be well interpreted with a complex model which combines the Burstein–Moss effect, the band gap renormalization effect and the nonparabolic nature of conduction band. In addition, the BM contribution is almost offset by the BGR effect in both conduction band and valence band due to the approximate equality between electron and hole effective masses in GZO films with a nonparabolic conduction band. The tunability of optical band gap in GZO thin films by carrier density offers a number of potential advantages in the development of semiconductor optoelectronic devices. - Highlights: • The effects of electron concentration on optical band gap were analyzed. • The measured optical band gap corresponded well with the calculated ones. • The Burstein–Moss (BM) and band gap renormalization (BGR) effects were considered. • Nonparabolic conduction band parameters were used in theoretical analysis. • The BM effect was offset by the BGR effect in both conduction band and valence band
New results on the superdeformed band in 192Hg
New results on the 192Hg superdeformed band have been obtained with EUROGAM. The experiment has been performed with the 160Gd(36S, 4n) reaction at 159 MeV. Above 800 keV the γ-ray energies differ from the previously published ones. Thus the rise of the dynamical moment of inertia F(2) above hω = 0.4 MeV is no longer observed. This is in better agreement with recent cranked Hartree-Fock-Bogoliubov calculations. (orig.)
Structure of Dipole Bands in 112In: Through Lifetime Measurement
High-spin states of the 112In nucleus have been populated via 100Mo(16O, p3n) reaction at 80 MeV beam energy. Lifetimes of excited states of dipole bands have been measured using Doppler-shift attenuation method. The B(M1) transition rates deduced from the measured lifetimes show a rapid decrease with increasing angular momentum. The decrease in B(M1) values are well accounted by the prediction of tilted axis cranking calculations. These measurements confirm the presence of shears mechanism in this nuclei.
Direct evidence of metallic bands in a monolayer boron sheet
Feng, Baojie; Zhang, Jin; Liu, Ro-Ya; Iimori, Takushi; Lian, Chao; Li, Hui; Chen, Lan; Wu, Kehui; Meng, Sheng; Komori, Fumio; Matsuda, Iwao
2016-07-01
The search for metallic boron allotropes has attracted great attention in the past decades and recent theoretical works predict the existence of metallicity in monolayer boron. Here, we synthesize the β12-sheet monolayer boron on a Ag(111) surface and confirm the presence of metallic boron-derived bands using angle-resolved photoemission spectroscopy. The Fermi surface is composed of one electron pocket at the S ¯ point and a pair of hole pockets near the X ¯ point, which is supported by the first-principles calculations. The metallic boron allotrope in β12 sheet opens the way to novel physics and chemistry in material science.
Quasiparticle electronic band structure of the alkali metal chalcogenides
S.V. Syrotyuk
2015-09-01
Full Text Available The electronic energy band spectra of the alkali metal chalcogenides M2A (M: Li, Na, K, Rb; A: O, S, Se, Te have been evaluated within the projector augmented waves (PAW approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the GGA framework. Further, on the basis of these results the quasiparticle energies of electrons as well as the dielectric constants were obtained in the approximation GW. The calculations based on the Green's function have been originally done for all the considered M2A crystals, except Li2O.
The energy band memory server algorithm for parallel Monte Carlo transport calculations
An algorithm is developed to significantly reduce the on-node footprint of cross section memory in Monte Carlo particle tracking algorithms. The classic method of per-node replication of cross section data is replaced by a memory server model, in which the read-only lookup tables reside on a remote set of disjoint processors. The main particle tracking algorithm is then modified in such a way as to enable efficient use of the remotely stored data in the particle tracking algorithm. Results of a prototype code on a Blue Gene/Q installation reveal that the penalty for remote storage is reasonable in the context of time scales for real-world applications, thus yielding a path forward for a broad range of applications that are memory bound using current techniques. (authors)
A model for the direct-to-indirect band-gap transition in monolayer MoSe2 under strain
Ruma Das; Priya Mahadevan
2015-06-01
A monolayer of MoSe2 is found to be a direct band-gap semiconductor. We show, within ab-initio electronic structure calculations, that a modest biaxial tensile strain of 3% can drive it into an indirect band-gap semiconductor with the valence band maximum (VBM) shifting from point to point. An analysis of the charge density reveals that while Mo–Mo interactions contribute to the VBM at 0% strain, Mo–Se interactions contribute to the highest occupied band at point. A scaling of the hopping interaction strengths within an appropriate tight binding model can capture the transition.
Sn doped CdTe as candidate for intermediate-band solar cells: A first principles DFT+GW study
Flores, Mauricio A.; Menéndez-Proupin, Eduardo
2016-05-01
In this work, we investigate the electronic properties and defect formation energies of Sn doped CdTe combining first principles density-functional theory and many body GW calculations. Due to the Sn dopant, an isolated impurity band is formed in the middle of the forbidden band gap of CdTe allowing the absorption of sub-bandgap photons via an intermediate-band. Our results suggest CdTe:Sn as a promising candidate for the development of third-generation intermediate-band solar cells with theoretical efficiencies up to 63.2%.
Gorczyca, I.; Kamińska, A.; Staszczak, G.;
2010-01-01
The pressure-induced changes in the electronic band structures of In-containing nitride alloys, InxGa1-xN and InxAl1-xN are examined experimentally as well as by ab initio calculations. It is found that the band gap pressure coefficients, dEg/dp, exhibit very large bowing with x, and calculations...... with existing data for InxGa1-xN layers. We discuss possible explanations of the anomalously large magnitude of the dEg/dp bowing in these nitride alloys....
Modeling the band structure of the higher manganese silicides starting from Mn$_4$Si$_7$
V., Vijay Shankar; Tseng, Yu-Chih; Kee, Hae-Young
2016-01-01
The higher manganese silicides (HMS), with the chemical formula MnSi$_x$($x \\approx 1.73 - 1.75$), have been attracted a lot of attention due to their potential application as thermoelectric materials. While the electronic band structures of HMS have been previously studied using first principle calculations, the relation between crystal structures of Mn and Si atoms and their band structures is not well understood. Here we study Mn$_4$Si$_7$ using first principle calculations and show that a...
DSN 100-meter X and S band microwave antenna design and performance
Williams, W. F.
1978-01-01
The RF performance is studied for large reflector antenna systems (100 meters) when using the high efficiency dual shaped reflector approach. An altered phase was considered so that the scattered field from a shaped surface could be used in the JPL efficiency program. A new dual band (X-S) microwave feed horn was used in the shaping calculations. A great many shaping calculations were made for various horn sizes and locations and final RF efficiencies are reported. A conclusion is reached that when using the new dual band horn, shaping should probably be performed using the pattern of the lower frequency
S.V. Kryuchkov
2015-03-01
Full Text Available The power of the elliptically polarized electromagnetic radiation absorbed by band-gap graphene in presence of constant magnetic field is calculated. The linewidth of cyclotron absorption is shown to be non-zero even if the scattering is absent. The calculations are performed analytically with the Boltzmann kinetic equation and confirmed numerically with the Monte Carlo method. The dependence of the linewidth of the cyclotron absorption on temperature applicable for a band-gap graphene in the absence of collisions is determined analytically.
Extraction of Optimal Spectral Bands Using Hierarchical Band Merging Out of Hyperspectral Data
Le Bris, A.; Chehata, N.; Briottet, X.; Paparoditis, N.
2015-08-01
Spectral optimization consists in identifying the most relevant band subset for a specific application. It is a way to reduce hyperspectral data huge dimensionality and can be applied to design specific superspectral sensors dedicated to specific land cover applications. Spectral optimization includes both band selection and band extraction. On the one hand, band selection aims at selecting an optimal band subset (according to a relevance criterion) among the bands of a hyperspectral data set, using automatic feature selection algorithms. On the other hand, band extraction defines the most relevant spectral bands optimizing both their position along the spectrum and their width. The approach presented in this paper first builds a hierarchy of groups of adjacent bands, according to a relevance criterion to decide which adjacent bands must be merged. Then, band selection is performed at the different levels of this hierarchy. Two approaches were proposed to achieve this task : a greedy one and a new adaptation of an incremental feature selection algorithm to this hierarchy of merged bands.
无
2011-01-01
Compared with ellipse cavity, the spoke cavity has many advantages, especially for the low and medium beam energy. It will be used in the superconductor accelerator popular in the future. Based on the spoke cavity, we design and calculate an accelerator
Water vapor pressure calculation.
Hall, J R; Brouillard, R G
1985-06-01
Accurate calculation of water vapor pressure for systems saturated with water vapor can be performed using the Goff-Gratch equation. A form of the equation that can be adapted for computer programming and for use in electronic databases is provided. PMID:4008425
Languages for structural calculations
The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed
Calendrical Calculation and Intelligence.
O'Connor, Neil; Cowan, Richard; Samella, Katerina
2000-01-01
Studied the ability to name the days of the week for dates in the past and future (calendrical calculation) of 10 calendrical savants with Wechlser Adult Intelligence Scale scores from 50 to 97. Results suggest that although low intelligence does not prevent the development of this skill, the talent depends on general intelligence. (SLD)
Two-band Ginzburg-Landau theory for the lower critical field Hc1 in MgB2
The temperature dependence of the lower critical field Hc1(T) for the superconducting magnesium diboride, MgB2, is studied in the vicinity of Tc using a two-band Ginzburg-Landau (G-L) theory. The theoretically calculated Hc1(T) near Tc exhibits a negative curvature. The results are shown to be in good agreement with the experimental data. In addition, two-band G-L theory calculations give a temperature dependence of the Ginzburg-Landau parameter κ(T)=λ(T)/ξ(T), which varies little with the temperature in a manner similar to the microscopic single-band BSC theory. (author)
Fluctuation conductivity in two-band superconductor SmFeAsO0.8F0.2
Askerzade I.N.
2015-09-01
Full Text Available In this study we have calculated the fluctuation conductivity near critical temperature of SmFeAsO0.8F0.2 superconductor using two-band Ginzburg-Landau theory. It was illustrated that in the absence of external magnetic field, the two-band model reduced to a single effective band theory with modified temperature dependences. The calculations revealed three-dimensional character of fluctuations of conductivity in the new Fe-based superconductor SmFeAsO0.8F0.2. It has been shown that such a model is in good agreement with experimental data for this compound.
Compositional dependence of optical band gap and refractive index in lead and bismuth borate glasses
Mallur, Saisudha B.; Czarnecki, Tyler; Adhikari, Ashish; Babu, Panakkattu K.
2015-08-15
Highlights: • Refractive indices increase with increasing PbO/Bi{sub 2}O{sub 3} content. • Optical band gap arises due to direct forbidden transition. • Optical band gaps decrease with increasing PbO/Bi{sub 2}O{sub 3} content. • New empirical relation between the optical band gap and the refractive index. - Abstract: We prepared a series of lead and bismuth borate glasses by varying PbO/Bi{sub 2}O{sub 3} content and studied refractive index and optical band gap as a function of glass composition. Refractive indices were measured very accurately using a Brewster’s angle set up while the optical band gaps were determined by analyzing the optical absorption edge using the Mott–Davis model. Using the Lorentz–Lorentz method and the effective medium theory, we calculated the refractive indices and then compared them with the measured values. Bismuth borate glasses show better agreement between the calculated values of the refractive index and experimental values. We used a differential method based on Mott–Davis model to obtain the type of transition and optical band gap (E{sub opt}) which in turn was compared with the value of E{sub opt} obtained using the extinction coefficient. Our analysis shows that in both lead and bismuth borate glasses, the optical band gap arises due to direct forbidden transition. With increasing PbO/Bi{sub 2}O{sub 3} content, the absorption edge shifts toward longer wavelengths and the optical band gap decreases. This behavior can be explained in terms of changes to the Pb−O/Bi−O chemical bonds with glass composition. We obtained a new empirical relation between the optical band gap and the refractive index which can be used to accurately determine the electronic oxide polarizability in lead and bismuth oxide glasses.
Compositional dependence of optical band gap and refractive index in lead and bismuth borate glasses
Highlights: • Refractive indices increase with increasing PbO/Bi2O3 content. • Optical band gap arises due to direct forbidden transition. • Optical band gaps decrease with increasing PbO/Bi2O3 content. • New empirical relation between the optical band gap and the refractive index. - Abstract: We prepared a series of lead and bismuth borate glasses by varying PbO/Bi2O3 content and studied refractive index and optical band gap as a function of glass composition. Refractive indices were measured very accurately using a Brewster’s angle set up while the optical band gaps were determined by analyzing the optical absorption edge using the Mott–Davis model. Using the Lorentz–Lorentz method and the effective medium theory, we calculated the refractive indices and then compared them with the measured values. Bismuth borate glasses show better agreement between the calculated values of the refractive index and experimental values. We used a differential method based on Mott–Davis model to obtain the type of transition and optical band gap (Eopt) which in turn was compared with the value of Eopt obtained using the extinction coefficient. Our analysis shows that in both lead and bismuth borate glasses, the optical band gap arises due to direct forbidden transition. With increasing PbO/Bi2O3 content, the absorption edge shifts toward longer wavelengths and the optical band gap decreases. This behavior can be explained in terms of changes to the Pb−O/Bi−O chemical bonds with glass composition. We obtained a new empirical relation between the optical band gap and the refractive index which can be used to accurately determine the electronic oxide polarizability in lead and bismuth oxide glasses
Caurier, E; Nowacki, F; Poves, A
2007-01-01
Large scale shell model calculations, with dimensions reaching 10**9, are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0+ states of 40-Ca 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 40-Ca 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 tran...
Residual stress dependant anisotropic band gap of various (hkl) oriented BaI{sub 2} films
Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G., E-mail: agni@physics.du.ac.in, E-mail: agvedeshwar@gmail.com [Thin Film Laboratory, Department of Physics and Astrophysics, University of Delhi, Delhi-110007 (India)
2013-11-21
The thermally evaporated layer structured BaI{sub 2} grows in various completely preferred (hkl) film orientations with different growth parameters like film thickness, deposition rate, substrate temperature, etc. which were characterized by structural, morphological, and optical absorption measurements. Structural analysis reveals the strain in the films and the optical absorption shows a direct type band gap. The varying band gaps of these films were found to scale linearly with their strain. The elastic moduli and other constants were also calculated using Density Functional Theory (DFT) formalism implemented in WIEN2K code for converting the strain into residual stress. Films of different six (hkl) orientations show stress free anisotropic band gaps (2.48–3.43 eV) and both positive and negative pressure coefficients. The negative and positive pressure coefficients of band gap are attributed to the strain in I-I (or Ba-Ba or both) and Ba-I distances along [hkl], respectively. The calculated band gaps are also compared with those experimentally determined. The average pressure coefficient of band gap of all six orientations (−0.071 eV/GPa) found to be significantly higher than that calculated (−0.047 eV/GPa) by volumetric pressure dependence. Various these issues have been discussed with consistent arguments. The electron effective mass m{sub e}{sup *}=0.66m{sub 0} and the hole effective mass m{sub h}{sup *}=0.53m{sub 0} have been determined from the calculated band structure.
Kandpal, Hem C.; FECHER, GERHARD H.; Felser, Claudia
2006-01-01
In this work, results of {\\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes some interesting half-metallic and ferromagnetic properties. The calculations have been performed in order to understand the properties of the minority band gap and the peculiar magnetic behavior found in these materials. Among the interesting aspects of the e...
Band width and multiple-angle valence-state mapping of diamond
Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J. [Lawrence Berkeley National Lab., CA (United States)] [and others
1997-04-01
The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.
Collective dipole rotational bands in the A ∼ 200 region
Rotational oblate bands consisting of regular sequences of magnetic dipole transitions have recently been identified in 196-200Pb. Their observation indicates a drastic change in the high-spin configurations between the Hg, Tl and 194Pb nuclei, in which SD bands are clearly observed, and the heavier Pb isotopes, where these weakly deformed oblate structures see to dominate. Angular correlation ratios show the transitions to be dipoles. Their magnetic nature can be deduced from intensity measurements, and they are characterized by small dynamic moments of inertia. Several of the bands have been interpreted as being built on high-K two-proton configurations coupled to an aligned pair of i13/2 neutrons in the even A nuclei, and to either one or three i13/2 neutrons in the odd A nuclei. Cranked shell model calculations predict the alignment of a pair of i13/2 neutrons (the AB crossing) at ω ∼ 0.18 MeVℎ-1. The higher frequency crossing at ω ∼ 0.4 MeVℎ-1 may be due to the alignment of f5/2 neutrons, h11/2 protons, or both. 17 refs., 4 figs
Magnetron Driven L Band RF Gun using a Photocathode Emitter
Evans, Kirk; Fisher, Amnon; Friedman, Moshe
1996-11-01
Magnetron Driven L Band RF Gun using a Photocathode Emitter A tunable 5 megawatt L-Band injection locked magnetron amplifier is used to drive a 1-1/2 cell RF cavity gun, to produce a 2.5 megavolt electron beam. A tunable RF source relaxes the precision of the cavity gun construction, and therefore simplifies the design and reduces the overall cost. The design of the L-Band ( 1.3 GHz) RF cavity linear accelerator is presented, along with Superfish, SOS computer simulations, and calculations of beam energy and temporal qualities. Measurements of a few robust photocathode materials as well as measurements of the beam qualities of the final accelerator are presented. Future work will utilize new semiconductor laser diodes that can be electrically driven in the gigahertz range. This makes possible an electron gun system which can run at the RF frequency used to accelerate the electron beam. Such a system produces a "lock to clock" and synchronized RF and electron beam source which can be run single shot or any rep rate up to the RF frequency.
Microstructural banding effects clarified through micrographic digital image correlation
Microstructural banding is commonly observed in commercial steels, but its effect on the global mechanical properties is still disputed in the literature. This letter investigates the influence of band morphology and banding phase properties from tensile tests for two limit cases (continuous hard band vs. discontinuous softer band), analysed from digital image correlation of in situ electron microscopy micrographs. The effects of band continuity and hardness are elucidated, yielding a clear detrimental influence especially for hard bands with a continuous morphology.
Dual-band frequency selective surface with large band separation and stable performance
Zhou Hang; Xu Zhuo; Qu Shao-Bo; Peng Wei-Dong; Lin Bao-Qin; Wang Jia-Fu; Ma Hua; Zhang Jie-Qiu; Bai Peng; Wang Xu-Hua
2012-01-01
A new technique of designing a dual-band frequency selective surface with large band separation is presented.This technique is based on a delicately designed topology of L-and Ku-band microwave filters.The two band-pass responses are generated by a capacitively-loaded square-loop frequency selective surface and an aperture-coupled frequency selective surface,respectively.A Faraday cage is located between the two frequency selective surface structures to eliminate undesired couplings.Based on this technique,a dual-band frequency selective surface with large band separation is designed,which possesses large band separation,high selectivity,and stable performance under various incident angles and different polarizations.
PIC: Protein Interactions Calculator
Tina, KG; Bhadra, R.; Srinivasan, N.
2007-01-01
Interactions within a protein structure and interactions between proteins in an assembly are essential considerations in understanding molecular basis of stability and functions of proteins and their complexes. There are several weak and strong interactions that render stability to a protein structure or an assembly. Protein Interactions Calculator (PIC) is a server which, given the coordinate set of 3D structure of a protein or an assembly, computes various interactions such as disulphide bo...
Band alignment of HfO2/AlN heterojunction investigated by X-ray photoelectron spectroscopy
Ye, Gang; Wang, Hong; Ji, Rong
2016-04-01
The band alignment between AlN and Atomic-Layer-Deposited (ALD) HfO2 was determined by X-ray photoelectron spectroscopy (XPS). The shift of Al 2p core-levels to lower binding energies with the decrease of take-off angles θ indicated upward band bending occurred at the AlN surface. Based on the angle-resolved XPS measurements combined with numerical calculations, valence band discontinuity ΔEV of 0.4 ± 0.2 eV at HfO2/AlN interface was determined by taking AlN surface band bending into account. By taking the band gap of HfO2 and AlN as 5.8 eV and 6.2 eV, respectively, a type-II band line-up was found between HfO2 and AlN.
Wannier-like functions and tight-binding parametrization for the manganese bands in CaMnO{sub 3}
Saha-Dasgupta, T [S N Bose National Centre for Basic Sciences, JD Block, Sector 3, Salt Lake City, Kolkata 700098 (India); Satpathy, S [Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211 (United States)
2003-03-19
We study the electronic band structure of CaMnO{sub 3}, in order to understand the origin of the dispersion of the Mn(e{sub g}) bands, which is in contrast with the predicted dispersionless bands within the Anderson-Hasegawa double-exchange model with infinite Hund's-rule coupling. A downfolding technique within the newly developed muffin-tin orbital-based method is used to analyse the density-functional band structure obtained in the local spin density approximation. The finite Hund's coupling parameter in realistic situations allows the same-spin bands on the two manganese sublattices to mix producing a large dispersion. The calculated Wannier functions for the Mn(e{sub g}) bands also show large oxygen character at sites further away from nearest oxygen sites causing long-ranged Mn-Mn hopping processes.
Rotational bands and chirality in 194Tl
The high-spin states in 194Tl were studied using the 181Ta(18O, 5n) reaction and the AFRODITE γ -ray spectrometer at iThemba LABS. The level scheme of 194Tl was considerably extended with several new bands. Three negative-parity 4-quasiparticle bands were observed and associated with πh9/2 x νi13/2-3 configurations. Two of these form a candidate chiral pair with excellent near-degeneracy. In addition two new positive-parity bands were found. (orig.)
Multi-band Modelling of Appearance
Stegmann, Mikkel Bille; Larsen, Rasmus
2003-01-01
appearance of both derived feature bands and an intensity band. As a special case of feature-band augmented appearance modelling we propose a dedicated representation with applications to face segmentation. The representation addresses a major problem within face recognition by lowering the sensitivity to......Earlier work has demonstrated generative models capable of synthesising near photo-realistic grey-scale images of objects. These models have been augmented with colour information, and recently with edge information. This paper extends the active appearance model framework by modelling the...
Multi-band Modelling of Appearance
Stegmann, Mikkel Bille; Larsen, Rasmus
2002-01-01
appearance of both derived feature bands and an intensity band. As a special case of feature-band augmented appearance modelling we propose a dedicated representation with applications to face segmentation. The representation addresses a major problem within face recognition by lowering the sensitivity to......Earlier work has demonstrated generative models capable of synthesising near photo-realistic grey-scale images of objects. These models have been augmented with colour information, and recently with edge information. This paper extends the Active Appearance Model framework by modelling the...
The Novel Microwave Stop-Band Filter
Chernobrovkin, R. E.; Ivanchenko, I. V.; Korolev, A. M.; Popenko, N. A.; K. Yu. Sirenko
2008-01-01
The stop-band filter with the new band-rejection element is proposed. The element is a coaxial waveguide with the slot in the centre conductor. In the frame of this research, the numerical and experimental investigations of the amplitude-frequency characteristics of the filter are carried out. It is noted that according to the slot parameters the two typical resonances (half-wave and quarter-wave) can be excited. The rejection band of the single element is defined by the width, depth, and die...
Asymmetric acoustic transmission in multiple frequency bands
We report both experimentally and numerically that the multi-band device of the asymmetric acoustic transmission is realized by placing two periodic gratings with different periods on both sides of two brass plates immersed in water. The asymmetric acoustic transmission can exist in four frequency bands below 1500 kHz, which arises from the interaction between various diffractions from the two gratings and Lamb modes in the brass plates immersed in water. The results indicate that the device has the advantages of multiple band, broader bandwidth, and simpler structure. Our finding should have great potential applications in ultrasonic devices
Deformed intruder band in 113I
High-spin states in the neutron-deficient 113I nucleus have been investigated for the first time using the 58Ni(58Ni,3pγ) reaction. Gamma-ray coincidence data were acquired with the Eurogam spectrometer in conjunction with the Daresbury recoil mass separator. A deformed intruder band has been established extending to a spin approaching 40ℎ and excitation energy 30 MeV. A possible structure for the band is discussed. This is the first evidence for such a band in this mass region with Z>51
Towards Fully Converged GW Calculations for Large Systems
Gao, Weiwei; Gao, Xiang; Zhang, Peihong
2016-01-01
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems. We demonstrate the performance of this new method by calculating the quasiparticle band gap of MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system contaning 256 atoms (1024 velence electrons) with a negligibly small numerical error of $\\pm 0.03$ eV.
Navinder Singh
2005-01-01
A model calculation is given for the energy relaxation of a non-equilibrium distribution of hot electrons (holes) prepared in the conduction (valence) band of a polar indirect band-gap semiconductor, which has been subjected to homogeneous photoexcitation by a femtosecond laser pulse. The model assumes that the pulsed photoexcitation creates two distinct but spatially interpenetrating electron and hole non-equilibrium subsystems that initially relax non-radiatively through the electron (hole)–phonon processes towards the conduction (valence) band minimum (maximum), and finally radiatively through the phonon-assisted electron–hole recombination across the band-gap, which is a relatively slow process. This leads to an accumulation of electrons (holes) at the conduction (valence) band minimum (maximum). The resulting peaking of the carrier density and the entire evolution of the hot electron (hole) distribution has been calculated. The latter may be time resolved by a pump-probe study. The model is particularly applicable to a divided (nanometric) polar indirect band-gap semiconductor with a low carrier concentration and strong electron–phonon coupling, where the usual two-temperature model [1–4] may not be appropriate.
Ultrawide low frequency band gap of phononic crystal in nacreous composite material
The band structure of a nacreous composite material is studied by two proposed models, where an ultrawide low frequency band gap is observed. The first model (tension-shear chain model) with two phases including brick and mortar is investigated to describe the wave propagation in the nacreous composite material, and the dispersion relation is calculated by transfer matrix method and Bloch theorem. The results show that the frequency ranges of the pass bands are quite narrow, because a special tension-shear chain motion in the nacreous composite material is formed by some very slow modes. Furthermore, the second model (two-dimensional finite element model) is presented to investigate its band gap by a multi-level substructure scheme. Our findings will be of great value to the design and synthesis of vibration isolation materials in a wide and low frequency range. Finally, the transmission characteristics are calculated to verify the results. - Highlights: • A Brick-and-Mortar structure is used to discuss wave propagation through nacreous materials. • A 1D Bloch wave solution of nacreous materials with a tension-shear chain model is obtained. • The band structure and transmission characteristics of nacreous materials with the FE model are examined. • An ultrawide low frequency band gap is found in nacreous materials with both theory and FE model
Structure of high-spin bands in 104Pd
Complete text of publication follows. High-spin states of 104Pd were studied through the 96Zr(13C,5n) reaction at beam energies of 51 and 58 MeV, using the Euroball IV γ-ray spectrometer in conjunction with the Diamant charged particle array. On the basis of the analysis of γγγ-coincidence data, the previously known rotation-like structures (bands 1,2,3,4) have been extended up to Ex∼6, 13, 11 and 9 MeV with Iπ=(12+), (26+), (23-) and (20-), respectively. Besides the major sideband structures, two new negative parity cascades (bands 5,6) were found and built up to Ex∼8 MeV with Iπ=(17-) and (18-). The 104Pd nucleus with its 6 valence protons and 8 valence neutrons relative to 90Zr lies in the upper part of the g9/2 proton subshell and in the middle part of the d5/2, g7/2 neutron subshell where the low-Ωh11/2 orbitals intrude already at small deformations. To get a deeper insight into the structure of the observed bands, total routhian surface (trs) calculations based on the Woods-Saxon cranking formalism were performed. Comparing the experimental Routhians E' and aligned angular momenta Ix with the trs results (Fig. 1), we assign two-quasiparticle ν(h11/2)2 configuration to the positive-parity bands 1 and 2. According to this expectation, the alignment of a h11/2 neutron pair is clearly visible at ℎω∼0.4 MeV frequency with nearly the full possible alignment gain of ∼10ℎ. As in the negative-parity bands 3,4,5 and 6 the νh11/2 alignment seems to be blocked, their configuration contains one neutron in the h11/2 orbit. Furthermore, the second quasineutron is expected to have a g7/2, d5/2 origin due to their parity. This assumption is supported by the good agreement of the experimental data with the trs results and accordingly we suggest νh11/2(d5/2, g7/2) configurations for these bands.
First-principles calculations of novel materials
Sun, Jifeng
Computational material simulation is becoming more and more important as a branch of material science. Depending on the scale of the systems, there are many simulation methods, i.e. first-principles calculation (or ab-initio), molecular dynamics, mesoscale methods and continuum methods. Among them, first-principles calculation, which involves density functional theory (DFT) and based on quantum mechanics, has become to be a reliable tool in condensed matter physics. DFT is a single-electron approximation in solving the many-body problems. Intrinsically speaking, both DFT and ab-initio belong to the first-principles calculation since the theoretical background of ab-initio is Hartree-Fock (HF) approximation and both are aimed at solving the Schrodinger equation of the many-body system using the self-consistent field (SCF) method and calculating the ground state properties. The difference is that DFT introduces parameters either from experiments or from other molecular dynamic (MD) calculations to approximate the expressions of the exchange-correlation terms. The exchange term is accurately calculated but the correlation term is neglected in HF. In this dissertation, DFT based first-principles calculations were performed for all the novel materials and interesting materials introduced. Specifically, the DFT theory together with the rationale behind related properties (e.g. electronic, optical, defect, thermoelectric, magnetic) are introduced in Chapter 2. Starting from Chapter 3 to Chapter 5, several representative materials were studied. In particular, a new semiconducting oxytelluride, Ba2TeO is studied in Chapter 3. Our calculations indicate a direct semiconducting character with a band gap value of 2.43 eV, which agrees well with the optical experiment (˜ 2.93 eV). Moreover, the optical and defects properties of Ba2TeO are also systematically investigated with a view to understanding its potential as an optoelectronic or transparent conducting material. We find
3-D Coldtest Simulations of W-Band Devices
Petillo, John J.
1998-04-01
Recent advances in the simulation and modeling of vacuum electronic devices has opened up the door for the much-anticipated ``first-pass design success" of these devices by computational means. For W-band, this is an exciting prospect since many current designs begin with scaling from lower-frequency devices. The next step is trial and error by fabrication and experimental testing, which demands high precision machining practices as well as reproducible assembly procedures. This can be a very time-consuming, expensive, and error-prone undertaking. Aside from the unit-to-unit variances in dimensions between prototypes, the repeatability of material properties (e.g., dielectric constant and resistivity) in this frequency band is difficult to measure, predict, and ensure. Computers have no such repeatability problems, and run-to-run differences can be predefined, and subsequently analyzed. The computational limitations include setup difficulty, computer time, computer power, and fidelity of the calculation. For W-band devices with 1% or lower bandwidth, fidelity of the numerical solution is critical in the search for ``first-pass design success" capability. The codes have to not only be up to the task, but the appropriate application of these codes becomes an essential ingredient to predicting the accuracy of the results. These issues as well as cross validation between computational models will be discussed. Several recent simulation results of W-band devices will be presented, along with comparisons with data. These will include the NRL/Litton/CPI gyroklystron input coupler and several CPI Coupled Cavity Tube designs.
[Research on the emission spectrum of NO molecule's γ-band system by corona discharge].
Zhai, Xiao-dong; Ding, Yan-jun; Peng, Zhi-min; Luo, Rui
2012-05-01
The optical emission spectrum of the gamma-band system of NO molecule, A2 sigma+ --> X2 pi(r), has been analyzed and calculated based on the energy structure of NO molecule' doublet states. By employing the theory of diatomic molecular Spectra, some key parameters of equations for the radiative transition intensity were evaluated theoretically, including the potentials of the doublet states of NO molecule's upper and lower energy levels, the electronic transition moments calculated by using r-centroid approximation method, and the Einstein coefficient of different vibrational and rotational levels. The simulated spectrum of the gamma-band system was calculated as a function of different vibrational and rotational temperature. Compared to the theoretical spectroscopy, the measured results were achieved from corona discharge experiments of NO and N2. The vibrational and rotational temperatures were determined approximately by fitting the measured spectral intensities with the calculated ones. PMID:22827043
Dyadic Green's function study of band structures of dispersive photonic crystals
We present here in terms of a dyadic Green's function (DGF) a general description of optical phenomena in photonic crystal (PC) structures, described particularly by frequency-dependent components, assuming that PC structures are decomposed into their relatively simple constituent parts via conductivity tensors. We demonstrate this approach by explicitly calculating the DGFs for electromagnetic waves propagating in the one- and two-dimensional dispersive PCs consisting of a periodic array of identical metallic quantum wells and a periodic square array of identical metallic quantum wires, each embedded in a three-dimensional dispersive medium. By means of the explicit analytic dispersion relations, which result from the frequency poles of the corresponding DGFs, we also calculate the band structures of these dispersive PCs by simple numerical means. Our analysis shows that the band structures calculated from our DGF approach conform well with those calculated from the traditional computational methods.
Liu, Rongqiang; Zhao, Haojiang; Zhang, Yingying; Guo, Honghwei; Deng, Zongquan
2015-12-01
The plane wave expansion (PWE) method is used to calculate the band gaps of two-dimensional (2D) phononic crystals (PCs) with a hybrid square-like (HSL) lattice. Band structures of both XY-mode and Z-mode are calculated. Numerical results show that the band gaps between any two bands could be maximized by altering the radius ratio of the inclusions at different positions. By comparing with square lattice and bathroom lattice, the HSL lattice is more efficient in creating larger gaps.
Chiral geometry in multiple chiral doublet bands
Zhang, Hao
2015-01-01
The chiral geometry of the multiple chiral doublet bands with identical configuration is discussed for different triaxial deformation parameters $\\gamma$ in the particle rotor model with $\\pi h_{11/2}\\otimes \
Broadband V-band angular transition
Shcherbyna, Olga A.; Yashchyshyn, Yevhen
2016-01-01
A model of broadband V-band transition from a rectangular air-filled waveguide to substrate integrated waveguide has been proposed. Theoretical principles used for constructing the model of transition are also presented.
Lake Louise waterfowl banding report, Alaska, 1954
US Fish and Wildlife Service, Department of the Interior — The report covers the Lake Louise, Alaska banding status. The itinerary for the project, study and methods are discussed. Brood observations are provided.