Band calculation of lonsdaleite Ge
Chen, Pin-Shiang; Fan, Sheng-Ting; Lan, Huang-Siang; Liu, Chee Wee
2017-01-01
The band structure of Ge in the lonsdaleite phase is calculated using first principles. Lonsdaleite Ge has a direct band gap at the Γ point. For the conduction band, the Γ valley is anisotropic with the low transverse effective mass on the hexagonal plane and the large longitudinal effective mass along the c axis. For the valence band, both heavy-hole and light-hole effective masses are anisotropic at the Γ point. The in-plane electron effective mass also becomes anisotropic under uniaxial tensile strain. The strain response of the heavy-hole mass is opposite to the light hole.
Aronowitz, S.; Chang, S.
1980-01-01
The Langevin equation was used to explore an adsorbate desorption mechanism. Calculations were performed using iterative extended Hueckel on a silica model site with various small adsorbates, e.g., H, CH, OH, NO, CO. It was found that barriers to free traversal from one site to another are substantial (about 3-10 eV). A bootstrap desorption mechanism for some molecules in the process of forming at a site also became apparent from the calculations. The desorption mechanisms appear to be somewhat balanced by a counterforce - the attraction of sites for the newly desorbed molecule. The order of attraction to a silica grain site for the diatomic molecules considered was OH greater than CH greater than CO greater than NO, when these entities were sufficiently distant. The nature of the silica grain and that of the 'cold' desorption mechanism, when considered together, suggest that the abundance of very small grains might be less common than anticipated.
Energy Band Calculations for Maximally Even Superlattices
Krantz, Richard; Byrd, Jason
2007-03-01
Superlattices are multiple-well, semiconductor heterostructures that can be described by one-dimensional potential wells separated by potential barriers. We refer to a distribution of wells and barriers based on the theory of maximally even sets as a maximally even superlattice. The prototypical example of a maximally even set is the distribution of white and black keys on a piano keyboard. Black keys may represent wells and the white keys represent barriers. As the number of wells and barriers increase, efficient and stable methods of calculation are necessary to study these structures. We have implemented a finite-element method using the discrete variable representation (FE-DVR) to calculate E versus k for these superlattices. Use of the FE-DVR method greatly reduces the amount of calculation necessary for the eigenvalue problem.
Modified extended Hückel band calculations on conjugated polymers
Hong, Sung Y.; Marynick, Dennis S.
1992-04-01
In order to more accurately predict band gaps, corresponding to π-π* transitions of one-dimensional conducting polymers, the formula for the off-diagonal elements, Hαβij in the extended Hückel (EH) band calculation method was modified according to the form Hαβij=K1(Hααii +Hββjj)exp(-K2Rαβ) Sαβij. Parametrizations for the constants K1 and K2 were performed so as to yield reasonable band gaps for the pure hydrocarbon polymers trans-polyacetylene, poly(para-phenylene), and poly(phenylene vinylene). Since there is a large difference in bond alternations along polymeric chains between ab initio and modified neglect of diatomic overlap optimized geometries, especially for heterocyclic polymers, the valence orbital exponents of oxygen, nitrogen, and sulfur were separately adjusted, depending on the chosen geometry, to reproduce the band gaps of polyfuran, polypyrrole, and polythiophene. It is found that geometrical relaxations in the presence of heteroatoms strongly affect the C1-C4 interactions as well as bond alternations, which in turn affect the band gap. Modified EH band calculations were performed for various polymers. The predicted band gaps had average errors of ca. 10% (less than 0.3 eV) compared to the experimental values, and the method produced band structures consistent with electron-energy-loss spectroscopic observations.
Linear scaling calculation of band edge states and doped semiconductors.
Xiang, H J; Yang, Jinlong; Hou, J G; Zhu, Qingshi
2007-06-28
Linear scaling methods provide total energy, but no energy levels and canonical wave functions. From the density matrix computed through the density matrix purification methods, we propose an order-N [O(N)] method for calculating both the energies and wave functions of band edge states, which are important for optical properties and chemical reactions. In addition, we also develop an O(N) algorithm to deal with doped semiconductors based on the O(N) method for band edge states calculation. We illustrate the O(N) behavior of the new method by applying it to boron nitride (BN) nanotubes and BN nanotubes with an adsorbed hydrogen atom. The band gap of various BN nanotubes are investigated systematically and the acceptor levels of BN nanotubes with an isolated adsorbed H atom are computed. Our methods are simple, robust, and especially suited for the application in self-consistent field electronic structure theory.
The calculation of band gap energy in zinc oxide films
Arif, Ali; Belahssen, Okba; Gareh, Salim; Benramache, Said
2015-01-01
We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96-0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy.
Relativistic Band Calculation and the Optical Properties of Gold
DEFF Research Database (Denmark)
Christensen, N Egede; Seraphin, B. O.
1971-01-01
The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order....... It is shown that the photoemission results are extremely well described in terms of a model assuming all transitions to be direct whereas a nondirect model fails. The ε2 profile calculated in a crude model assuming constant matrix elements matches well the corresponding experimental results. The calculated...... and comparison to the observed temperature shifts of the elements of structure in the experimental ε2 function. Such structure may originate in extended rather than localized regions of k→ space. In contrast, critical-point transitions show up clearly in modulated reflectance spectra, and all elements...
Nudged elastic band calculations accelerated with Gaussian process regression
Koistinen, Olli-Pekka; Dagbjartsdóttir, Freyja B.; Ásgeirsson, Vilhjálmur; Vehtari, Aki; Jónsson, Hannes
2017-10-01
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. The computational effort can be large, especially when ab initio or electron density functional calculations are used to evaluate the energy and atomic forces. Here, we show how the number of such evaluations can be reduced by an order of magnitude using a Gaussian process regression approach where an approximate energy surface is generated and refined in each iteration. When the goal is to evaluate the transition rate within harmonic transition state theory, the evaluation of the Hessian matrix at the initial and final state minima can be carried out beforehand and used as input in the minimum energy path calculation, thereby improving stability and reducing the number of iterations needed for convergence. A Gaussian process model also provides an uncertainty estimate for the approximate energy surface, and this can be used to focus the calculations on the lesser-known part of the path, thereby reducing the number of needed energy and force evaluations to a half in the present calculations. The methodology is illustrated using the two-dimensional Müller-Brown potential surface and performance assessed on an established benchmark involving 13 rearrangement transitions of a heptamer island on a solid surface.
Calculation of band structure in (101)-biaxially strained Si
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The structure model used for calculation was defined according to Vegard’s rule and Hooke’s law. Calculations were performed on the electronic structures of(101)-biaxially strained Si on relaxed Si1-X GeX alloy with Ge fraction ranging from X = 0 to 0.4 in steps of 0.1 by CASTEP approach. It was found that [±100] and [00±1] valleys(-4) splitting from the [0±10] valley(-2) constitute the conduction b0and(CB) edge,that valence band(VB) edge degeneracy is partially lifted and that the electron mass is un-altered under strain while the hole mass decreases in the [100] and [010] directions. In addition,the fitted dependences of CB splitting energy,VB splitting energy and indirect bandgap on X are all linear.
Calculation of effective band gap narrowing in heavily-doped and compensated silicon
Polsky, B. S.; Rimshans, J. S.
1991-06-01
The effective band gap narrowing in heavily-doped and compensated silicon for different values of impurity concentration is calculated within the semiclassical approximation. The calculated and known measured data are compared.
Band Structure Calculation of Si and Ge by Non-Local Empirical Pseudo-Potential Technique
Institute of Scientific and Technical Information of China (English)
CHEN Yong; RAVAIOLI Umberto
2005-01-01
In this paper, the princ iple of spatial nonlocal empirical pseudopotential and its detailed calculation procedure is presented. Consequently, this technique is employed to calculate the band structuresof Silicon and Germaniun. By comparing the results with photoemission experimental data, the validity and accuracy of this calculation are fully conformed for valence or conductance band,respectively. Thus it can be concluded that the spin-orbit Hamiltonian will only affect the energy band gap and another conductance or valence band structure. Therefore, this nonlocal approach without spin-orbit part is adequate for the device simulation of only one carrier transport such as metal oxide semiconductor field effect transistors (MOSFET)'s, and it can significantly reduce the complication of band structure calculation.
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.
DEFF Research Database (Denmark)
Christensen, N. Egede; Feuerbacher, B.
1974-01-01
The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...
Theoretical Calculation of Rotational Bands of 179Pt in the Particle-Triaxial-Rotor Model
Institute of Scientific and Technical Information of China (English)
CHEN Guo-Jie; SONG Hui-Chao; LIU Yu-Xin
2005-01-01
Theoretical calculations have been performed for nucleus 179Pt in the particle-triaxial-rotor model with variable moment of inertia. The obtained energy spectrum agrees with the experimental data quite well. The calculated results indicate that the bands 1/2- and 7/2+ are triaxial deformation bands and originate mainly from the v[521]1/2- and v[633]7/2+ configurations respectively.
The LDA+U calculation of electronic band structure of GaAs
Bahuguna, B. P.; Sharma, R. O.; Saini, L. K.
2016-05-01
We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.
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.
Institute of Scientific and Technical Information of China (English)
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.
Tran, Fabien; Blaha, Peter
2017-05-04
Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.
Band Structure and Optical Properties of Kesterite Type Compounds: first principle calculations
Palaz, S.; Unver, H.; Ugur, G.; Mamedov, A. M.; Ozbay, E.
2017-02-01
In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated.
Band gap calculation and photo catalytic activity of rare earths doped rutile TiO2
Institute of Scientific and Technical Information of China (English)
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.
Band-gap control in phosphorene/BN structures from first-principles calculations
Marsoner Steinkasserer, Lukas Eugen; Suhr, Simon; Paulus, Beate
2016-09-01
Using both DFT as well as G0W0 calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause the phosphorene band gap to increase at low P -BN interlayer spacings, while the band gap is found to drop below that of isolated phosphorene in the BN/P bilayer at intermediate distances around 4 Å. Subsequent stacking of BN layers, i.e., BN/BN/P and BN/BN/BN/P is found to have a negligible effect at the DFT level while at the G0W0 level, increased screening lowers the band gap as compared to the BN/P bilayer. Encapsulation between two BN layers, on the other hand, is found to further increase the phosphorene band gap with respect to the BN/P bilayer. Lastly we investigate the use of the GLLB-SC functional as a starting point for G0W0 calculations showing it to, in the case of phosphorene, yield results close to those obtained from G W0@P B E .
He, Jiangang; Franchini, Cesare
2017-08-16
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization (PEAD) method and making use of the relation α = 1/ε_{∞}. Our materials dataset is formed by 30 compounds covering a wide range of band gaps and dielectric properties, and includes materials with a wide spectrum of application as thermoelectrics, photocatalysis, photovoltaics, transparent conducting oxides, and refractory materials. Our results show that the scPBE0 functional provides better band gaps than the non self-consistent hybrids PBE0 and HSE06, but scPBE0 does not show significant improvement on the description of the static dielectric constants. Overall, the scPBE0 data exhibit a mean absolute percentage error of 14 % (band gaps) and 10 % (α = 1/ε_{∞}). For materials with weak dielectric screening and large excitonic biding energies scPBE0, unlike PBE0 and HSE06, overestimates the band gaps, but the value of the gap become very close to the experimental value when excitonic effects are included (e.g. for SiO_{2}). However, special caution must be given to the compounds with small band gaps due to the tendency of scPBE0 to overestimate the dielectric constant in proximity of the metallic limit. © 2017 IOP Publishing Ltd.
Energy Technology Data Exchange (ETDEWEB)
Ribeiro, M. [Centro de Pesquisas Avancadas Wernher von Braun, Av. Alice de Castro P.N. Mattosinho 301, CEP 13098-392 Campinas, SP (Brazil); Ferreira, L.G. [Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica, Universidade de Sao Paulo, 05315-970 Sao Paulo, SP (Brazil); Fonseca, L.R.C. [Center for Semiconductor Components, State University of Campinas, R. Pandia Calogeras 90, 13083-870 Campinas, SP (Brazil); Ramprasad, R. [Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269 (United States)
2012-09-20
We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications.
Electronic Structure of CeRhIn$_{5}$: dHvA and Energy Band Calculations
Hall, Donavan; Palm, E; Murphy, T.; Tozer, S.; Miller-Ricci, Eliza; Peabody, Lydia; Li, Charis Quay Huei; Alver, U.; Goodrich, R. G.; Sarrao, J. L.; Pagliuso, P. G.; Wills, J. M.; Fisk, Z.
2000-01-01
The de Haas - van Alphen effect and energy band calculations are used to study angular dependent extremal areas and effective masses of the Fermi surface of the highly correlated antiferromagnetic material CeRhIn$_5$. The agreement between experiment and theory is reasonable for the areas measured with the field applied along the (100) axis of the tetragonal structure, but disagree in size for the areas observed for the field applied along the (001) axis where the antiferromagnetic spin align...
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 offset of the ZnO/Cu2O heterojunction from ab initio calculations
Zemzemi, M.; Alaya, S.
2013-12-01
The ZnO/Cu2O system has known a recent revival of interest in solar cells for its potential use as a heterojunction able to highly perform under visible light. In this work, we are interested on the characterization of the interface through nanoscale modelization based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This work aims to build a supercell containing a heterojunction ZnO/Cu2O and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to another. We built a zinc oxide in the wurtzite structure along the [0 0 0 1] on which we placed the copper oxide in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calculate the energy offset. This approach fits well with the DFT. Our calculations of the band offset gave us a value that corresponds to other experimental and theoretical values.
Energy Technology Data Exchange (ETDEWEB)
Smith, Matthew W.; Dallmeyer, Ian; Johnson, Timothy J.; Brauer, Carolyn S.; McEwen, Jean-Sabin; Espinal, Juan F.; Garcia-Perez, Manuel
2016-04-01
Raman spectroscopy is a powerful tool for the characterization of many carbon 27 species. The complex heterogeneous nature of chars and activated carbons has confounded 28 complete analysis due to the additional shoulders observed on the D-band and high intensity 29 valley between the D and G-bands. In this paper the effects of various vacancy and substitution 30 defects have been systematically analyzed via molecular modeling using density functional 31 theory (DFT) and how this is manifested in the calculated gas-phase Raman spectra. The 32 accuracy of these calculations was validated by comparison with (solid-phase) experimental 33 spectra, with a small correction factor being applied to improve the accuracy of frequency 34 predictions. The spectroscopic effects on the char species are best understood in terms of a 35 reduced symmetry as compared to a “parent” coronene molecule. Based upon the simulation 36 results, the shoulder observed in chars near 1200 cm-1 has been assigned to the totally symmetric 37 A1g vibrations of various small polyaromatic hydrocarbons (PAH) as well as those containing 38 rings of seven or more carbons. Intensity between 1400 cm-1 and 1450 cm-1 is assigned to A1g 39 type vibrations present in small PAHs and especially those containing cyclopentane rings. 40 Finally, band intensity between 1500 cm-1 and 1550 cm-1 is ascribed to predominately E2g 41 vibrational modes in strained PAH systems. A total of ten potential bands have been assigned 42 between 1000 cm-1 and 1800 cm-1. These fitting parameters have been used to deconvolute a 43 thermoseries of cellulose chars produced by pyrolysis at 300-700 °C. The results of the 44 deconvolution show consistent growth of PAH clusters with temperature, development of non-45 benzyl rings as temperature increases and loss of oxygenated features between 400 °C and 46 600 °C
Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method
Osadchy, A. V.; Volotovskiy, S. G.; Obraztsova, E. D.; Savin, V. V.; Golovashkin, D. L.
2016-08-01
In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars.
Directory of Open Access Journals (Sweden)
Yu Wang
2002-01-01
Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.
Electronic band structure of a type-Ⅱ 'W' quantum well calculated by an eight-band k·p model
Institute of Scientific and Technical Information of China (English)
Yu Xiu; Gu Yong-Xian; Wang Qing; Wei Xin; Chen Liang-Hui
2011-01-01
In this paper, we present an investigation of type-Ⅱ 'W' quantum wells for the InAs/Ga1-xInxSb/AlSb family, where 'W' denotes the conduction profile of the material. We focus our attention on using the eight-band k·p model to calculate the band structures within the framework of finite element method. For the sake of clarity, the simulation in this paper is simplified and based on only one period-AlSb/InAs/Ga1-xInxSb/InAs/AlSb. The obtained numerical results include the energy levels and wavefunctions of carriers. We discuss the variations of the electronic properties by changing several important parameters, such as the thickness of either InAs or Ga1-xInxSb layer and the alloy composition in Ga1-xInxSb separately. In the last part, in order to compare the eight-band k·p model, we recalculate the conduction bands of the 'W' structure using the one-band k·p model and then discuss the difference between the two results, showing that conduction bands are strongly coupled with valence bands in the narrow band gap structure. The in-plane energy dispersions, which illustrate the suppression of the Auger recombination process, are also obtained.
Lattice dynamics of diamond-like crystals from a tight-binding calculation of valence bands
Roman, R.; Pascual, J.
1988-11-01
We report on the results of calculations of the TA(X) phonon energy in the series of C, Si, Ge, Sn homopolar crystals. The starting point is the tight-binding model for the electronic Hamiltonian where Es and Ep are taken to be the free atomic energies while the interatomic matrix elements are described by a universal d-2 Harrison's scaling law. The change of the total energy with the atomic distortion is given in terms of changes in the valence band energy and changes in the overlap energy. The numerical calculations for Si gives U1 = -21.77eV and U2 = 60.44eV, close to the values predicted by Harrison U1 = -17.76eV and U2 = 53.28eV. The calculations of the TA(X) phonon energy gives (in the case the interatomic distances are held constant): 26.09 THz (C), 6.46 THz (Si), 3.37THz (Ge) and 1.91 THz (Sn), in reasonably good agreement with the experimental results 24.1 THz (C), 4.49 THz (Si), 2.39 THz (Ge) and 1.26 THz (Sn).
Tan, Chih-Shan; Huang, Michael H
2017-07-11
Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2
Institute of Scientific and Technical Information of China (English)
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.
2009-01-01
The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band are responsible for experimentally observed redshifts in the optical absorption edge. For W-doping, W 5d states below the conduction band lead to band gap narrowing; the transition energy is reduced by 0.2 eV. Addition of W to the N-doped system yields significant band gap na...
Brûlé, Yoann; Gralak, Boris
2015-01-01
Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the electromagnetic field. This method is applied to multi-domain cavities and photonic crystals including Drude and Drude-Lorentz metals. Numerical results are compared to analytical solutions for simple cavities and to previous results of the literature for photonic crystals, showing excellent agreement. The advantages of the developed method lie on the versatility of the finite element method regarding geometries, and in sparing the use of tedious complex poles research algorithm. Hence the complex spectrum of resonances of non-hermitian operators and dissipative systems, like two-dimensional photonic crystal made of absorbing Drude metal, can be investigated in detail. The method is used to reveal unexpected features of their complex band structures.
Quantitative calculation of local shear deformation in adiabatic shear band for Ti-6Al-4V
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
JOHNSON-COOK(J-C) model was used to calculate flow shear stress-shear strain curve for Ti-6Al-4V in dynamic torsion test. The predicted curve was compared with experimental result. Gradient-dependent plasticity(GDP) was introduced into J-C model and GDP was involved in the measured flow shear stress-shear strain curve, respectively, to calculate the distribution of local total shear deformation(LTSD) in adiabatic shear band(ASB). The predicted LTSDs at different flow shear stresses were compared with experimental measurements. J-C model can well predict the flow shear stress-shear strain curve in strain-hardening stage and in strain-softening stage where flow shear stress slowly decreases. Beyond the occurrence of ASB, with a decrease of flow shear stress, the increase of local plastic shear deformation in ASB is faster than the decrease of elastic shear deformation, leading to more and more apparent shear localization. According to the measured flow shear stress-shear strain curve and GDP, the calculated LTSDs in ASB are lower than experimental results. At earlier stage of ASB, though J-C model overestimates the flow shear stress at the same shear strain, the model can reasonably assess the LTSDs in ASB. According to the measured flow shear stress-shear strain curve and GDP, the calculated local plastic shear strains in ASB agree with experimental results except for the vicinity of shear fracture surface. In the strain-softening stage where flow shear stress sharply decreases, J-C model cannot be used. When flow shear stress decreases to a certain value, shear fracture takes place so that GDP cannot be used.
Nudged elastic band calculation of the binding potential for liquids at interfaces
Buller, Oleg; Tewes, Walter; Archer, Andrew J.; Heuer, Andreas; Thiele, Uwe; Gurevich, Svetlana V.
2017-07-01
The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential g(h) which is an excess free energy per unit area that depends on the liquid film height h. Given a microscopic theory for the liquid, to determine g(h), one must calculate the free energy for liquid films of any given value of h, i.e., one needs to create and analyze out-of-equilibrium states, since at equilibrium there is a unique value of h, specified by the temperature and chemical potential of the surrounding gas. Here we introduce a Nudged Elastic Band (NEB) approach to calculate g(h) and illustrate the method by applying it in conjunction with a microscopic lattice density functional theory for the liquid. We also show that the NEB results are identical to those obtained with an established method based on using a fictitious additional potential to stabilize the non-equilibrium states. The advantages of the NEB approach are discussed.
BAND-STRUCTURE AND CLUSTER-MODEL CALCULATIONS OF LACOO(3) IN THE LOW-SPIN PHASE
ABBATE, M; POTZE, R; SAWATZKY, GA; FUJIMORI, A
1994-01-01
We present band-structure and cluster-model calCulatiOns Of LaCoO3 in the low-spin phase. The purpose of these calculations is to contrast and complement the results and conclusions of recent spectroscopic studies. The total density of states (DOS) is compared to the photoemission spectrum; the agre
Institute of Scientific and Technical Information of China (English)
何江平; 沈林放; 张全; 何赛灵
2002-01-01
A pseudospectral time-domain (PSTD) method is developed for calculating the band structure of a two-dimensional photonic crystal. Maxwell's equations are rewritten in terms of period fields by using the Bloch theorem. Instead of spatial finite differences, the fast Fourier transform is used to calculate the spatial derivatives. To reach a similar accuracy, fewer sample points are required in the present PSTD method as compared to the conventional finite-difference time-domain methods. Our numerical simulation shows that the present PSTD method is an efficient and accurate method for calculating the band structure of a photonic crystal.
Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Ananchenko, L. N.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.
2017-04-01
We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.
A method for calculating damage evolution in adiabatic shear band of titanium alloy
Institute of Scientific and Technical Information of China (English)
WANG Xue-bin
2009-01-01
A method for calculating the evolution of the local damage variable at the adiabatic shear band (ASB) center was proposed. In the present method, the JOHNSON-COOK model and the nonlocal theory were adopted, and the damage variable formula applicable for the bilinear (linearly elastic and strain-softening) constitutive relation was further generalized to consider the plastic deformation occurring in the strain-hardening stage. Aiming at Ti-6Al-4V, the effect of strain rate on the evolution of the local damage variable at the ASB center was investigated. In addition, a parametric study was carried out, including the effects of strain-hardening exponent, strain rate sensitive coefficient, thermal-softening exponent, static shear strength, strain-hardening modulus, shear elastic modulus, work to heat conversion factor, melting temperature and initial temperature. The damage extent at the ASB center in the radial collapse experiment was assessed. It is found that at higher strain rates the damage in the ASB becomes more serious at the same average plastic shear strain of the ASB.
Institute of Scientific and Technical Information of China (English)
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.
Samokhvalova, Ksenia R; Liang Qian, Bao
2005-01-01
Dielectric photonic band gap (PBG) structures have many promising applications in laser acceleration. For these applications, accurate determination of fundamental and high order band gaps is critical. We present the results of our recent work on analytical calculations of two-dimensional (2D) PBG structures in rectangular geometry. We compare the analytical results with computer simulation results from the MIT Photonic Band Gap Structure Simulator (PBGSS) code, and discuss the convergence of the computer simulation results to the analytical results. Using the accurate analytical results, we design a mode-selective 2D dielectric cylindrical PBG cavity with the first global band gap in the frequency range of 8.8812 THz to 9.2654 THz. In this frequency range, the TM01-like mode is shown to be well confined.
Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
2010-01-01
The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase-TiO2 by codoping of X (N, C) with transition metals (TM=W, Re, Os) to extend the absorption edge to longer visible-light wavelengths. It was found that all the codoped systems can narrow the band gap significantly; in particular, (N+W)-codoped systems could serve as remarkably better photocatal...
Matsushita, Stephane Yu; Takayama, Akari; Kawamoto, Erina; Hu, Chunping; Hagiwara, Satoshi; Watanabe, Kazuyuki; Takahashi, Takashi; Suto, Shozo
2017-09-01
We have studied the electronic band structure of the hydrogen-terminated Si(110)-(1 ×1 ) [H:Si(110)-(1 ×1 )] surface using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations in the framework of density functional theory with local density approximation (LDA). The bulk-truncated H:Si(110)-(1 ×1 ) surface is a good template to investigate the electronic band structure of the intrinsic Si(110). In the ARPES spectra, seven bulk states and one surface state due to the H-H interaction are observed clearly. The four bulk states consisting of Si 3 px y orbitals exhibit anisotropic band dispersions along the high symmetric direction of Γ ¯-X ¯ and Γ ¯-X¯' directions, where one state shows one-dimensional character. The calculated band structures show a good agreement with the experimental results except the surface state. We discuss the exact nature of electronic band structures and the applicability of LDA. We have estimated the anisotropic effective masses of electrons and holes of Si(110) for device application.
Ataide, C. A.; Pelá, R. R.; Marques, M.; Teles, L. K.; Furthmüller, J.; Bechstedt, F.
2017-01-01
We investigate ZnO, CdO, and MgO oxides crystallizing in rocksalt, wurtzite, and zincblende structures. Whereas in MgO calculations, the conventional LDA-1/2 method is employed through a self-energy potential (VS), the shallow d bands in ZnO and CdO are treated through an increased amplitude (A ) of VS to modulate the self-energy of the d states to place them in the quasiparticle position. The LDA+A -1/2 scheme is applied to calculate band structures and electronic density of states of ZnO and CdO. We compare the results with those of more sophisticated quasiparticle calculations and experiments. We demonstrate that this new LDA+A -1/2 method reaches accuracy comparable to state-of-the-art methods, opening a door to study more complex systems containing shallow core electrons to the prize of LDA studies.
Application of the new LDA+GTB method for the band structure calculation of n-type cuprates
Energy Technology Data Exchange (ETDEWEB)
Korshunov, M.M. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation)]. E-mail: mkor@iph.krasn.ru; Ovchinnikov, S.G. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Gavrichkov, V.A. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Nekrasov, I.A. [Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620219 Yekaterinburg GSP-170 (Russian Federation); Pchelkina, Z.V. [Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620219 Yekaterinburg GSP-170 (Russian Federation); Anisimov, V.I. [Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620219 Yekaterinburg GSP-170 (Russian Federation)
2006-05-01
A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd{sub 2}CuO{sub 4}. The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd{sub 2}CuO{sub 4}, this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data.
Calculated effect of conduction-band offset on CuInSe{sub 2} solar-cell performance
Energy Technology Data Exchange (ETDEWEB)
Liu, X.; Sites, J.R. [Physics Department, Colorado State University, Fort Collins, Colorado 80523 (United States)
1996-01-01
The band diagram and resulting current-voltage curves for CuInSe{sub 2} solar cells are calculated as functions of conduction-band offset using ADEPT software with and without an indium-rich intermediate layer. In the absence of the intermediate layer, current-voltage curves for CdS/CuInSe{sub 2} solar cells show only a weak dependence on conduction-band offset over a wide range from approximately {minus}0.5 eV to 0.4 eV at room temperature. An indium rich {ital n}-type intermediate layer with 1.3 eV band gap and thickness smaller than the depletion width can increase the open-circuit voltage as much as 30{percent} at large positive band offsets. The highest efficiency, however, is increased by a more modest 6{percent}. Again the cell parameters are relatively flat, but over a somewhat narrower conduction-band offset range. {copyright} {ital 1996 American Institute of Physics.}
Calculation of band edge levels of strained Si/(111)Si{sup 1-x}Ge{sup x}
Energy Technology Data Exchange (ETDEWEB)
Song Jianjun; Zhang Heming; Hu Huiyong; Dai Xianying; Xuan Rongxi, E-mail: wmshhsong@tom.co [Key Laboratory of Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China)
2010-01-15
Calculations were performed on the band edge levels of (111)-biaxially strained Si on relaxed Si{sup 1-x}Ge{sup x} alloy using the k {center_dot} p perturbation method coupled with deformation potential theory. The results show that the conduction band (CB) edge is characterized by six identical valleys, that the valence band (VB) edge degeneracies are partially lifted, and that both the CB and VB edge levels move up in electron energy as the Ge fraction (x) increases. In addition, the dependence of the indirect bandgap and the VB edge splitting energy on x was obtained. Quantitative data from the results supply valuable references for Si-based strained device design. (semiconductor physics)
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. ...
Band gap engineering in penta-graphene by substitutional doping: first-principles calculations
Berdiyorov, G. R.; Dixit, G.; Madjet, M. E.
2016-11-01
Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope—penta-graphene (PG)—substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.
Giustino, Feliciano
2012-02-01
The electron-phonon interaction is key to some of the most intriguing and technologically important phenomena in condensed matter physics, ranging from superconductivity to charge density waves, electrical resistivity, and thermoelectricity. Starting from the late nineties first-principles calculations of electron-phonon interactions in metals have become increasingly popular, mainly in connection with the study of conventional superconductors and with the interpretation of angle-resolved photoemission experiments. In contrast, progress on first-principles calculations of electron-phonon interactions in insulators has been comparatively slower. This delay is arguably due to the conventional wisdom that the signatures of electron-phonon interactions in semiconductor band structures are so small that they fall within the error bar of the most accurate electronic structure calculations. In order to fill this gap we developed, within the context of state-of-the-art density-functional techniques, a theory proposed by Allen and Heine for calculating the temperature dependence of band gaps in semiconductors [P. B. Allen, V. Heine, J. Phys. C: Solid State Phys. 69, 2305 (1976)]. This methodology allows us to calculate both the temperature dependence of the quasiparticle energies and the renormalization due to zero-point quantum fluctuations. In order to demonstrate this technique an application to the intriguing case of diamond will be discussed [F. Giustino, S. G. Louie, M. L. Cohen, Phys. Rev. Lett. 105, 265501 (2010)]. In this case the calculated temperature dependence of the direct band gap agrees well with spectroscopic ellipsometry data, and the renormalization due to the electron-phonon interaction is found to be spectacularly large (>0.6 eV). This unexpected finding might be only the tip of the iceberg in a research area which remains largely unexplored and which, from a first glimpse, appears rich of surprises.
Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)
2002-01-01
We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.
Pillai, Sharad Babu; Narayan, Som; Jha, Prafulla K.
2017-05-01
The present paper reports the study of phonon properties of a two dimensional antimony nanosheet under the biaxial strain using first principles calculation based on density functional theory. Our calculations shows that the strain turns the quadratic dependence of wave vector on frequency to the linear dependency which can be linked with the removal of rippling in nanosheets.
2014-12-01
Poly(aryl-ether-ether-ketone) as a Possible Metalized Film Capacitor Dielectric: Accurate Description of the Band Gap Through Ab Initio...Possible Metalized Film Capacitor Dielectric: Accurate Description of the Band Gap Through Ab Initio Calculation Janet Ho and Marco Olguin Sensors...a Possible Metalized Film Capacitor Dielectric: Accurate Description of the Band Gap Through Ab Initio Calculation 5a. CONTRACT NUMBER 5b. GRANT
First Principle Calculation for the Electronic Bands and Absorption of CdTe1-xSbx
Institute of Scientific and Technical Information of China (English)
WANG Long; HUANG Zheng; MA Huan-feng; QIANG Wei-rong; PAN Min
2010-01-01
The lattice parameters for the derivatives of cadmium telluride, CdTe1-xSbx, with the zinc blend crystal structure are calculated using the generalized gradient approximation method; which is based on the density functional theory (DFT). The effects of antimony (Sb) on the lattices, electric bands, electronic state density, absorption spectroscopy, and band gap between the valence band maximum (VBM) and the conduction band minimum (CBM) of CdTe1-xSbx are discussed. The results show that the antimonic atoms in the lattice are advantageous in promoting the hole concentration and conductivities of CdTe1-xSbx. The increase of the Sb content in CdTe1-xSbx reduces the interaction among Cd, Te, and Sb; resulting in a decreased binding energy within CdTe1-xSbx as well as an increase in the electronic gap. Also discussed are the mechanics for the lattice phase change of CdTe1-xSbx at x=0.5.
Approaches to calculate the dielectric function of ZnO around the band gap
Energy Technology Data Exchange (ETDEWEB)
Agocs, E., E-mail: agocs.emil@ttk.mta.hu [Institute for Technical Physics and Materials Science (MFA), Research Center for Natural Sciences, Konkoly Thege Rd. 29-33, 1121 Budapest (Hungary); Doctoral School of Molecular- and Nanotechnologies, Faculty of Information Technology, University of Pannonia, Egyetem u. 10, 8200 Veszprem (Hungary); Fodor, B. [Institute for Technical Physics and Materials Science (MFA), Research Center for Natural Sciences, Konkoly Thege Rd. 29-33, 1121 Budapest (Hungary); Faculty of Science, University of Pécs, 7624 Pécs, Ifjuság útja 6 (Hungary); Pollakowski, B.; Beckhoff, B.; Nutsch, A. [Physikalisch-Technische Bundesanstalt (PTB), Abbestr. 2-12, 10587 Berlin (Germany); Jank, M. [Fraunhofer Institute for Integrated Systems and Device Technology, Schottkystrasse 10, 91058 Erlangen (Germany); Petrik, P. [Institute for Technical Physics and Materials Science (MFA), Research Center for Natural Sciences, Konkoly Thege Rd. 29-33, 1121 Budapest (Hungary); Doctoral School of Molecular- and Nanotechnologies, Faculty of Information Technology, University of Pannonia, Egyetem u. 10, 8200 Veszprem (Hungary)
2014-11-28
Being one of the most sensitive methods for optical thin film metrology ellipsometry is widely used for the characterization of zinc oxide (ZnO), a key material for optoelectronics, photovoltaics, and printable electronics and in a range of critical applications. The dielectric function of ZnO has a special feature around the band gap dominated by a relatively sharp absorption feature and an excitonic peak. In this work we summarize and compare direct (point-by-point) and parametric approaches for the description of the dielectric function. We also investigate how the choice of the wavelength range influences the result, the fit quality and the sensitivity. Results on ZnO layers prepared by sputtering are presented. - Highlights: • Dielectric function of zinc oxide thin film measured by spectroscopic ellipsometry • Direct and parametric approaches summarized and compared • Influence of chosen wavelength range on fit results investigated.
Spectral element method for band-structure calculations of 3D phononic crystals
Shi, Linlin; Liu, Na; Zhou, Jianyang; Zhou, Yuanguo; Wang, Jiamin; Huo Liu, Qing
2016-11-01
The spectral element method (SEM) is a special kind of high-order finite element method (FEM) which combines the flexibility of a finite element method with the accuracy of a spectral method. In contrast to the traditional FEM, the SEM exhibits advantages in the high-order accuracy as the error decreases exponentially with the increase of interpolation degree by employing the Gauss-Lobatto-Legendre (GLL) polynomials as basis functions. In this study, the spectral element method is developed for the first time for the determination of band structures of 3D isotropic/anisotropic phononic crystals (PCs). Based on the Bloch theorem, we present a novel, intuitive discretization formulation for Navier equation in the SEM scheme for periodic media. By virtue of using the orthogonal Legendre polynomials, the generalized eigenvalue problem is converted to a regular one in our SEM implementation to improve the efficiency. Besides, according to the specific geometry structure, 8-node and 27-node hexahedral elements as well as an analytic mesh have been used to accurately capture curved PC models in our SEM scheme. To verify its accuracy and efficiency, this study analyses the phononic-crystal plates with square and triangular lattice arrangements, and the 3D cubic phononic crystals consisting of simple cubic (SC), bulk central cubic (BCC) and faced central cubic (FCC) lattices with isotropic or anisotropic scatters. All the numerical results considered demonstrate that SEM is superior to the conventional FEM and can be an efficient alternative method for accurate determination of band structures of 3D phononic crystals.
Rusydi, Febdian; Shukri, Ganes; Saputro, Adithya G.; Agusta, Mohammad K.; Dipojono, Hermawan K.; Suprijadi, Suprijadi
2017-04-01
We study the Q/B-band dipole strength of zinc tetrabenzoporphyrin (ZnTBP) using density functional theory (DFT) in various solvents. The solvents are modeled using the polarized continuum model (PCM). The dipole strength calculations are approached by a two-level system, where the Q-band is described by the HOMO → LUMO electronic transition and the B-band by the HOMO-1 → LUMO electronic transition. We compare the results with the experimental data of the Q/B-band intensity ratio. We also perform time-dependent DFT coupled with PCM to calculate the Q/B-band oscillator strength ratio of ZnTBP. The results of both methods show a general trend with respect to the experimental Q/B-band intensity ratio in solvents, except for the calculation in the water solvent. Even so, the approximation is a good starting point for studying the UV-vis spectrum based on DFT study alone.
Applicability of the wide-band limit in DFT-based molecular transport calculations
Verzijl, C.J.O.; Seldenthuis, J.S.; Thijssen, J.M.
2013-01-01
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as g
DEFF Research Database (Denmark)
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...
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.
Umari, P; Petrenko, O; Taioli, S; De Souza, M M
2012-05-14
Electronic band gaps for optically allowed transitions are calculated for a series of semiconducting single-walled zig-zag carbon nanotubes of increasing diameter within the many-body perturbation theory GW method. The dependence of the evaluated gaps with respect to tube diameters is then compared with those found from previous experimental data for optical gaps combined with theoretical estimations of exciton binding energies. We find that our GW gaps confirm the behavior inferred from experiment. The relationship between the electronic gap and the diameter extrapolated from the GW values is also in excellent agreement with a direct measurement recently performed through scanning tunneling spectroscopy.
Further improvements in program to calculate electronic properties of narrow band gap materials
Patterson, James D.
1992-01-01
The tasks that we have accomplished are discussed. An extra task was a calculation comparing electron mobilities in Mercury Manganese Telluride with Mercury Cadmium Telluride given in 1H. We then list the reports and papers produced and follow that with either abstracts or the papers themselves. In one key paper we obtain good results between experiment and theory in Mercury Zinc Telluride and also find it typically has mobilities competitive with Mercury Cadmium Telluride. In the Appendix we have a relatively complete set of references.
Tagami, Shingo; Shimizu, Yoshifumi R.
2016-02-01
Inclusion of time-odd components into the wave function is important for a reliable description of rotational motion by the angular-momentum-projection method; the cranking procedure with infinitesimal rotational frequency is an efficient way to realize it. In the present work we investigate the effect of this infinitesimal cranking for a triaxially deformed nucleus, where there are three independent cranking axes. It is found that the effects of cranking about three axes on the triaxial energy spectrum are quite different and inclusion of all of them considerably modifies the resultant spectrum from the one obtained without cranking. Employing the Gogny D1S force as an effective interaction, we apply the method to the calculation of the multiple γ vibrational bands in 164Er as a typical example, where the angular-momentum-projected configuration mixing with respect to the triaxial shape degree of freedom is performed. With this method, both the K =0 and the K =4 two-phonon γ vibrational bands are obtained with considerable anharmonicity. Reasonably good agreement, though not perfect, is obtained for both the spectrum and transition probabilities with rather small average triaxial deformation γ ≈9∘ for the ground-state rotational band. The relation to the wobbling motion at high-spin states is also briefly discussed.
The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll
Energy Technology Data Exchange (ETDEWEB)
Reimers, Jeffrey R. [School of Physics and Materials Science, The University of Technology, Sydney NSW (Australia); Cai, Zheng-Li [School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane QLD4001 (Australia); Kobayashi, Rika [Australian National University Supercomputer Facility, Mills Rd, Canberra, ACT 0200 (Australia); 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.
Tagami, Shingo
2016-01-01
Inclusion of time-odd components into the wave function is important for reliable description of rotational motion by the angular-momentum-projection method; the cranking procedure with infinitesimal rotational frequency is an efficient way to realize it. In the present work we investigate the effect of this infinitesimal cranking for triaxially deformed nucleus, where there are three independent cranking axes. It is found that the effects of cranking about three axes on the triaxial energy spectrum are quite different and inclusion of all of them considerably modify the resultant spectrum from the one obtained without cranking. Employing the Gogny D1S force as an effective interaction, we apply the method to the calculation of the multiple gamma vibrational bands in $^{164}$Er as a typical example, where the angular-momentum-projected configuration-mixing with respect to the triaxial shape degree of freedom is performed. With this method, both the $K=0$ and $K=4$ two-phonon gamma vibrational bands are obtain...
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.
Mahmood, Asad; Tezcan, Fatih; Kardaş, Gülfeza; Karadaǧ, Faruk
2017-09-01
Incorporating impurities in ZnO provide opportunities to manipulate its electronic and optical properties, which can be exploited for optoelectronic device applications. Among various elements doped in ZnO crystal structure, limited attempts have been accounted for the Sr-doped ZnO system. Further, no theoretical evidence has been reported so far to explore the Sr-doped ZnO frameworks. Here, we report first principle study for the pure and Sr-doped ZnO (Zn1-xSrxO) structure. We employed the Perdew-Burke-Ernzerhof exchange-correlation function parameters in generalized gradient approximations. In light of these estimations, we calculated the electronic band gap, density of states, and optical parameters, for example, absorption, dielectric functions, reflectivity, refractive index, and energy-loss. The studies suggested that Sr incorporation expanded the optical band gap of ZnO. In addition, the energy-loss significantly increased with Sr content which might be associated with an increase in the degree of disorder in the crystal lattice with Sr incorporation. Also, significant changes were seen in the optical properties of ZnO with Sr content in the low energy region. The theoretical results were likewise compared with the previously reported experimental data.
Energy Technology Data Exchange (ETDEWEB)
Su Xiaoxing, E-mail: xxsu@bjtu.edu.c [School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 (China); Li Jianbao; Wang Yuesheng [Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing 100044 (China)
2010-05-15
If the energy bands of a phononic crystal are calculated by the finite difference time domain (FDTD) method combined with the fast Fourier transform (FFT), good estimation of the eigenfrequencies can only be ensured by the postprocessing of sufficiently long time series generated by a large number of FDTD iterations. In this paper, a postprocessing method based on the high-resolution spectral estimation via the Yule-Walker method is proposed to overcome this difficulty. Numerical simulation results for three-dimensional acoustic and two-dimensional elastic systems show that, compared with the classic FFT-based postprocessing method, the proposed method can give much better estimation of the eigenfrequencies when the FDTD is run with relatively few iterations.
Boissoles, J.; Boulet, C.; Robert, D.; Green, S.
1987-01-01
Line coupling coefficients resulting from rotational excitation of CO perturbed by He are computed within the infinite order sudden approximation (IOSA) and within the energy corrected sudden approximation (ECSA). The influence of this line coupling on the 1-0 CO-He vibration-rotation band shape is then computed for the case of weakly overlapping lines in the 292-78 K temperature range. The IOS and ECS results differ only at 78 K by a weak amount at high frequencies. Comparison with an additive superposition of Lorentzian lines shows strong modifications in the troughs between the lines. These calculated modifications are in excellent quantitative agreement with recent experimental data for all the temperatures considered. The applicability of previous approaches to CO-He system, based on either the strong collision model or exponential energy gap law, is also discussed.
Electronic band structure and specific features of Sm{sub 2}NiMnO{sub 6} compound: DFT calculation
Energy Technology Data Exchange (ETDEWEB)
Reshak, A.H. [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic)
2013-09-15
The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm{sub 2}NiMnO{sub 6} compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm{sub 2}NiMnO{sub 6} compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn–Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E{sub F}). The calculated density of states at the E{sub F} is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.74, 4.25 and 4.54 mJ/mol K{sup 2} for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. - Highlights: • The compound is metallic with strong hybridization near the Fermi energy. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of two sheets. • The bonding features are analyzed using the electronic charge density.
The screened pseudo-charge repulsive potential in perturbed orbitals for band calculations by DFT+U.
Huang, Bolong
2017-03-06
The conventional linear response overestimates the U in DFT+U calculations for solids with fully occupied orbitals. Here, we demonstrate that the challenge arises from the incomplete cancellation of the electron-electron Coulomb repulsion energy under external perturbation. We applied the second charge response, denoted as the "pseudo-charge" model, to offset such residue effects. Counteracting between these two charge response-induced Coulomb potentials, the U parameters are self-consistently obtained by fulfilling the conditions for minimizing the non-Koopmans energy. Moreover, the pseudo-charge-induced repulsive potential shows a screening behavior related to the orbital occupation and is potentially in compliance with the screened exact exchange-correlation of electrons. The resultant U parameters are self-consistent solutions for improved band structure calculations by the DFT+U method. This work extends the validity of the linear response method to both partially and fully occupied orbitals and gives a reference for estimating the Hubbard U parameter prior to other advanced methods. The U parameters were determined in a transferability test using both PBE and hybrid density functional methods, and the results showed that this method is independent of the functional. The electronic structures determined from the hybrid-DFT+U(hybrid) approach are provided. Comparisons are also made with the recently developed self-consistent hybrid-DFT+Uw method.
Energy Technology Data Exchange (ETDEWEB)
Rincon, Luis [Universidad de Los Andes, Merida (Venezuela)
2001-03-01
Semiempirical simulated annealing molecular dynamics method using a fictitious Lagrangian has been developed for the study of structural and electronic properties of micro- and nano-clusters. As an application of the present scheme, we study the structure of Na{sub n} clusters in the range of n=2-100, and compared the present calculation with some ab-initio model calculation. [Spanish] Se desarrollo un metodo de Dinamica Molecular-Recocido simulado usando un Lagrangiano ficticio para estudiar las propiedades electronicas y estructurales de micro- y nano-agregados. Como una aplicacion del presente esquema, se estudio la estructura de agregados de Na{sub n} en el rango entre n=2-100, y se compararon los resultados con algunos calculos ab-initio modelo.
Godtliebsen, Ian H; Christiansen, Ove
2013-07-07
We describe new methods for the calculation of IR and Raman spectra using vibrational response theory. Using damped linear response functions that incorporate a Lorentzian line-shape function from the outset, it is shown how the calculation of Raman spectra can be carried out through the calculation of a set of vibrational response functions in the same manner as described previously for IR spectra. The necessary set of response functions can be calculated for both vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) anharmonic vibrational wave-functions. For the efficient and simultaneous calculation of the full set of necessary response functions, a non-hermitian band Lanczos algorithm is implemented for VCC, and a hermitian band Lanczos algorithm is implemented for VCI. It is shown that the simultaneous calculation of several response functions is often advantageous. Sample calculations are presented for pyridine and the complex between pyridine and the silver cation.
Calculation of tunable type-II band alignments in InAsxSbyP1-x-y/InAs heterojunctions
Shim, Kyurhee
2016-01-01
The energy band gaps of the alloy InAsxSbyP1-x-y are calculated using the correlated function expansion (CFE) technique over the entire composition space x and y, for which the CFE band gap composition contour for the mid-infrared (MIR) spectral region of 2 (0.62)-5 µm (0.25 eV) is presented. The composition dependence of the valence-band maximum (VBM) is obtained using the universal tight binding (UTB) method, and the corresponding conduction-band minimum (CBM) can be computed from the difference between the band gap and the VBM. By organizing the relative positions of the VBM and CBM between the quaternary alloy InAsSbP and the binary compound InAs, the band alignments and band types of InAsSbP/InAs heterojunctions (HJs) along the lattice-matching conditions x and y [i.e., y = 0.311(1 - x)] are determined. It is found that the VBMs of the alloy InAsxSbyP1-x-y are located within the band gap of InAs, whereas the CBMs of the alloy lie outside the band gap of InAs over the entire composition range. This implies that the InAsxSbyP1-x-y/InAs HJs exhibit composition-tunable, type-II (staggered) band alignments. In addition, the conduction-band offset (CBO) and valence-band offset (VBO) of InAsSbP/InAs HJs both present the upward bowing trend, with the CBO curves appearing sharp and the VBO curves appearing smooth.
Barnett, Alex H
2010-01-01
In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they discretize the interface alone and can achieve high order accuracy in complicated geometries. In order to handle the quasi-periodic conditions which are imposed on the unit cell, the free-space Green's function is typically replaced by its quasi-periodic cousin. Unfortunately, the quasi-periodic Green's function diverges for families of parameter values that correspond to resonances of the empty unit cell. Here, we bypass this problem by means of a new integral representation that relies on the free-space Green's function alone, adding auxiliary layer potentials on the boundary of the unit cell itself. An important aspect of our method is that by carefully including a few neighboring images, the densities may be kept smooth and convergence rapid. This framework results in an integr...
Boissoles, J.; Boulet, C.; Robert, D.; Green, S.
1989-01-01
Accurate coupled state calculations of line coupling are performed for infrared lines of carbon monoxide perturbed by helium. Such calculations lead to both real and imaginary line couplings. For the first time, the effect of this imaginary line couplings, connected with state-to-state rotational phase coherences, on infrared band shape, is analyzed. An extension of detailed balance principle to the complex plane is suggested from the present computed off-diagonal cross sections. This allows us to understand the physical mechanism underlying the weak effect of phase coherences on CO-He infrared band shape.
Kozyra, Paweł; Góra-Marek, Kinga; Datka, Jerzy
2015-02-05
The values of extinction coefficients of CC and CC IR bands of ethyne and ethene interacting with Cu+ and Ag+ in zeolites were determined in quantitative IR experiments and also by quantumchemical DFT calculations with QM/MM method. Both experimental and calculated values were in very good agreement validating the reliability of calculations. The values of extinction coefficients of ethyne and ethene interacting with bare cations and cations embedded in zeolite-like clusters were calculated. The interaction of organic molecules with Cu+ and Ag+ in zeolites ZSM-5 and especially charge transfers between molecule, cation and zeolite framework was also discussed in relation to the values of extinction coefficients.
Energy Technology Data Exchange (ETDEWEB)
Sipr, Ondrej; Simunek, Antonin [Institute of Physics AS CR, Cukrovarnicka 10, Prague (Czech Republic); Minar, Jan; Ebert, Hubert [Universitaet Muenchen (Germany)
2010-07-01
L{sub 2,3}-edge XAS and XMCD spectra of 3d elements are calculated via a self-consistent LDA+DMFT method (including thus valence-band correlations). It is found that the asymmetry of the calculated XAS white lines increases upon inclusion of the correlations for Fe and Co but not for Ni. The change in the height of the L{sub 3} and L{sub 2} peaks in the XMCD spectra is in a good agreement with the change of the orbital magnetic moment caused by adding the valence-band correlations. As a whole, adding valence-band correlations improves the agreement between the theory and experiment but visible differences still remain. Therefore, a core hole is additionally accounted for via the final state approximation and the impact of such a procedure is assessed.
DEFF Research Database (Denmark)
Svane, Axel; Christensen, Niels Egede; Cardona,, M.
2010-01-01
The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW...
Fang, Changming; Li, Wun Fan; Koster, Rik S.; Klimeš, Jiří; Van Blaaderen, Alfons; Van Huis, Marijn A.
2015-01-01
Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry. The calculation of the electronic band gap of liquids is challenging, because the most accurate ab initi
Wetsel, Grover C., Jr.
1978-01-01
Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)
Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculations.
Zhang, Junying; Dang, Wenqiang; Ao, Zhimin; Cushing, Scott K; Wu, Nianqiang
2015-04-14
In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 in both the visible light and ultraviolet light regions, its electronic structure has been studied using spin-polarized conventional density functional theory (DFT) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid approach. The results show that the deep localized states are formed in the forbidden band when nitrogen solely substitutes for oxygen. Introducing the interstitial Ti atom into the N-doped La2Ti2O7 photocatalyst still causes the formation of a localized energy state. Two nitrogen substitutions co-exist stably with one oxygen vacancy, creating a continuum energy band just above the valence band maximum. The formation of a continuum band instead of mid-gap states can extend the light absorption to the visible light region without increasing the charge recombination, explaining the enhanced visible light performance without deteriorating the ultraviolet light photocatalytic activity.
Capobianco, Amedeo; Borrelli, Raffaele; Landi, Alessandro; Velardo, Amalia; Peluso, Andrea
2016-07-21
The absorption band shapes of a solvent tunable donor-acceptor dye have been theoretically investigated by using Kubo's generating function approach, with minimum energy geometries and normal coordinates computed at the DFT level of theory. The adopted computational procedure allows us to include in the computation of Franck-Condon factors the whole set of normal modes, without any limitation on excitation quanta, allowing for an almost quantitative reproduction of the absorption band shape when the equilibrium geometries of the ground and the excited states are well predicted by electronic computations. Noteworthy, the functionals that yield more accurate band shapes also provide good prediction of the moment variations upon excitation; because the latter quantities are rarely available, theoretical simulation of band shapes could be a powerful tool for choosing the most appropriate computational method for predictive purposes.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-07
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-01
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
A simple algorithm to calculate the pulsed sound field of a wide-band linear phased array
Institute of Scientific and Technical Information of China (English)
HUANG Jing; QUE Pei-wen; ZHANG Zhi-gang; LEI Hua-ming; JIN Jian-hua
2006-01-01
A simple algorithm using an impulse response for a rectangular piston element is discussed. The impulse response of linear phased array is obtained by summing the impulse responses of rectangular piston elements with different delay times. The output response of the linear wide-band array is equal to the convolution of impulse response functions with wide-band pulse exciting signal. Sound field distributions and impulse responses of three kinds of transducers are compared. The results can be used to optimize the parameters of the linear phased array transducers used in ultrasonic imaging in nondestructive testing (NDT).
Comparing LDA-1/2, HSE03, HSE06 and G₀W₀ approaches for band gap calculations of alloys.
Pela, R R; Marques, M; Teles, L K
2015-12-23
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.
Energy Technology Data Exchange (ETDEWEB)
Korshunov, Maxim M. [L.V. Kirensky Institute of Physics, Siberian Branch of RAS, Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)], E-mail: maxim@mpipks-dresden.mpg.de; Ovchinnikov, Sergey G. [Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)
2007-09-01
Mean-field theory of the non-superconducting phase of the high-T{sub c} cuprates is formulated within the effective t-t'-t''-J model with three-site correlated hoppings. This model with the ab initio calculated parameters results from the LDA + GTB method. The static spin and kinematical correlation functions beyond Hubbard I approximation are calculated self-consistently taking into account hoppings to the first, the second, and the third neighboring sites, as well as the three-site correlated hoppings. The obtained Fermi surface evolves from hole-pockets at low-doping to large hole-type Fermi surface at higher doping concentrations. Calculated doping dependence of the nodal Fermi velocity, the effective mass and the chemical potential shift are in good agreement with experimental data.
Lucatto, Bruno; Assali, Lucy V. C.; Pela, Ronaldo Rodrigues; Marques, Marcelo; Teles, Lara K.
2017-08-01
A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools to theoretically study their properties. However, these calculations are highly involved, due to the large supercell needed, and the computational cost can be even larger when one goes beyond the Kohn-Sham scheme to correct the band gap problem and achieve good accuracy. In this work, we present a method that overcomes these problems and provides the optical transition energies as a difference of Kohn-Sham eigenvalues; even more, provides a complete and accurate band structure of the defects in a semiconductor. Despite the original motivations, the presented methodology is a general procedure, which can be used to systematically study the optical transitions between localized levels within the band gap of any system. The method is an extension of the low-cost and parameter-free DFT-1/2 approximate quasiparticle correction, and allows it to be applied in the study of complex defects. As a benchmark, we apply the method to the NV- center in diamond. The agreement with experiments is remarkable, with an accuracy of 0.1 eV. The band structure agrees with the expected qualitative features of this system, and thus provides a good intuitive physical picture by itself.
Predoi-Cross, A.; Malathy Devi, V.; Sutradhar, P.; Sinyakova, T.; Buldyreva, J.; Sung, K.; Smith, M. A. H.; Mantz, A. W.
2016-07-01
This paper presents the results of a spectroscopic line shape study of self- and nitrogen-broadened 12CH3D transitions in the ν3 and ν5 bands in the Triad region. We combined five pure gas spectra with eighteen spectra of lean mixtures of 12CH3D and nitrogen, all recorded with a Bruker IFS-125 HR Fourier transform spectrometer. The spectra have been analyzed simultaneously using a multispectrum nonlinear least squares fitting technique. N2-broadened line parameters for 184 transitions in the ν3 band and 205 transitions in the ν5 band were measured. In addition, line positions and line intensities were measured for 168 transitions in the ν3 band and 214 transitions in the ν5 band. We have observed 10 instances of weak line mixing corresponding to K″=3 A1 or A2 transitions. Comparisons were made for the N2-broadening coefficients and associated temperature exponents with corresponding values calculated using a semi-classical Robert Bonamy type formalism that involved an inter-molecular potential with terms corresponding to short- and long-range interactions, and exact classical molecular trajectories. The theoretical N2-broadened coefficients are overestimated for high J values, but are in good agreement with the experimental values for small and middle range J values.
Tsukamoto, Shigeru; Hirose, Kikuji; Blügel, Stefan
2014-07-01
Generalized Bloch wave functions of bulk structures, which are composed of not only propagating waves but also decaying and growing evanescent waves, are known to be essential for defining the open boundary conditions in the calculations of the electronic surface states and scattering wave functions of surface and junction structures. Electronic complex band structures being derived from the generalized Bloch wave functions are also essential for studying bound states of the surface and junction structures, which do not appear in conventional band structures. We present a novel calculation method to obtain the generalized Bloch wave functions of periodic bulk structures by solving a generalized eigenvalue problem, whose dimension is drastically reduced in comparison with the conventional generalized eigenvalue problem derived by Fujimoto and Hirose [Phys. Rev. B 67, 195315 (2003)]. The generalized eigenvalue problem derived in this work is even mathematically equivalent to the conventional one, and, thus, we reduce computational cost for solving the eigenvalue problem considerably without any approximation and losing the strictness of the formulations. To exhibit the performance of the present method, we demonstrate practical calculations of electronic complex band structures and electron transport properties of Al and Cu nanoscale systems. Moreover, employing atom-structured electrodes and jellium-approximated ones for both of the Al and Si monatomic chains, we investigate how much the electron transport properties are unphysically affected by the jellium parts.
Lamberti, C.
1996-01-01
This work presents a program, based on the Van de Walle-Martin model solid theory, able to compute the most important physical quantities of any In 1- xGa xAs yP 1- y quaternary epitaxially strained growth on any In 1- zGa zAs wP 1- w hypothetical substrate. The adopted interface-band alignment procedure is extensively described. The effect of strain on several examples of ideal heterostructures characterized by abrupt interfaces is discussed in detail. Furthermore, the problem of a composition gradient spread over some monolayers at the interfaces of III-V quantum wells and superlattices, due to the technological problems in group V switches in the present epitaxial techniques is treated extensively. The interface layers are thus non-intentionally strained on the substrate lattice parameter causing a local change in the bands profile along the growth direction. The differences between an ideal rectangular potential and the real profile are shown. The output files of this program consist in the band profiles for electrons, heavy and light holes, which will be used by the program PLSIMUL (described in a subsequent article) to compute the corresponding quantized levels to be compared with experimental 4 K photoluminescence data.
Platnick, Steven; Fontenla, Juan M.
2006-01-01
Since the launch of the first Advanced Very High Resolution Radiometer (AVHRR) instrument aboard TIROS-N, measurements in the 3.7 micron atmospheric window have been exploited for use in cloud detection and screening, cloud thermodynamic phase and surface snow/ice discrimination, and quantitative cloud particle size retrievals. The utility of the band has led to the incorporation of similar channels on a number of existing satellite imagers and future operational imagers. Daytime observations in the band include both reflected solar and thermal emission energy. Since 3.7 micron channels are calibrated to a radiance scale (via onboard blackbodies), knowledge of the top-of-atmosphere solar irradiance in the spectral region is required to infer reflectance. Despite the ubiquity of 3.7 micron channels, absolute solar spectral irradiance data comes from either a single measurement campaign (Thekaekara et al. 1969) or synthetic spectra. In this study, we compare historical 3.7 micron band spectral irradiance data sets with the recent semi-empirical solar model of the quiet-Sun by Fontenla et al. (2006). The model has expected uncertainties of about 2 % in the 3.7 pm spectral region. We find that channel-averaged spectral irradiances using the observations reported by Thekaekara et al. are 3.2-4.1% greater than those derived from the Fontenla et al. model for MODIS and AVHRR instrument bandpasses; the Kurucz spectrum (1995) as included in the MODTRAN4 distribution, gives channel-averaged irradiances 1.2-1.5 % smaller than the Fontenla model. For the MODIS instrument, these solar irradiance uncertainties result in cloud microphysical retrievals uncertainties comparable with other fundamental reflectance error sources.
Errandonea, D.; Segura, A.; Manjón, F. J.; Chevy, A.; Machado, E.; Tobias, G.; Ordejón, P.; Canadell, E.
2005-03-01
This paper reports on Hall effect and resistivity measurements under high pressure up to 3-4 GPa in p -type γ -indium selenide (InSe) (doped with As, Cd, or Zn) and ɛ -gallium selenide (GaSe) (doped with N or Sn). The pressure behavior of the hole concentration and mobility exhibits dramatic differences between the two layered compounds. While the hole concentration and mobility increase moderately and monotonously in ɛ -GaSe, a large increase of the hole concentration near 0.8 GPa and a large continuous increase of the hole mobility, which doubled its ambient pressure value by 3.2 GPa, is observed in γ -InSe. Electronic structure calculations show that the different pressure behavior of hole transport parameters can be accounted for by the evolution of the valence-band maximum in each material under compression. While the shape of the valence band maximum is virtually pressure-insensitive in ɛ -GaSe, it changes dramatically in γ -InSe, with the emergence of a ring-shaped subsidiary maximum that becomes the absolute valence-band maximum as pressure increases. These differences are shown to be a consequence of the presence or absence of a symmetry element (mirror plane perpendicular to the anisotropy axis) in the point group of each polytype ( D3h for the ɛ -polytype and C3v for the γ -polytype), resulting in different selection rules that affect the k⃗•p⃗ interaction between valence bands.
Fang, Changming; Li, Wun-Fan; Koster, Rik S; Klimeš, Jiří; van Blaaderen, Alfons; van Huis, Marijn A
2015-01-07
Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry. The calculation of the electronic band gap of liquids is challenging, because the most accurate ab initio approaches can be applied only to small numbers of atoms, while large numbers of atoms are required for having configurations that are representative of a liquid. Here we show that a high-accuracy value for the electronic band gap of water can be obtained by combining beyond-DFT methods and statistical time-averaging. Liquid water is simulated at 300 K using a plane-wave density functional theory molecular dynamics (PW-DFT-MD) simulation and a van der Waals density functional (optB88-vdW). After applying a self-consistent GW correction the band gap of liquid water at 300 K is calculated as 7.3 eV, in good agreement with recent experimental observations in the literature (6.9 eV). For simulations of phase transformations and chemical reactions in water or aqueous solutions whereby an accurate description of the electronic structure is required, we suggest to use these advanced GW corrections in combination with the statistical analysis of quantum mechanical MD simulations.
Wang, Yun-Peng; Cheng, Hai-Ping
2013-06-01
We investigate the currently debated issue of the existence of the Dirac cone in silicene on an Ag(111) surface, using first-principles calculations based on density functional theory to obtain the band structure. By unfolding the band structure in the Brillouin zone of a supercell to that of a primitive cell, followed by projecting onto Ag and silicene subsystems, we demonstrate that the Dirac cone in silicene on Ag(111) is destroyed. Our results clearly indicate that the linear dispersions observed in both angular-resolved photoemission spectroscopy [P. Vogt , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.108.155501 108, 155501 (2012)] and scanning tunneling spectroscopy [L. Chen , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.109.056804 109, 056804 (2012)] come from the Ag substrate and not from silicene.
Directory of Open Access Journals (Sweden)
Govardhani.Immadi
2014-05-01
Full Text Available With the increased demand for long distance Tele communication day by day, satellite communication system was developed. Satellite communications utilize L, C, Ku and Ka bands of frequency to fulfil all the requirements. Utilization of higher frequencies causes severe attenuation due to rain. Rain attenuation is noticeable for frequencies above 10ghz. Amount of attenuation depends on whether the operating wave length is comparable with rain drop diameter or not. In this paper the main focus is on drop size distribution using empirical methods, especially Marshall and Palmer distributions. Empirical methods deal with power law relation between the rain rate(mm/h and radar reflectivity(dBz. Finally it is discussed about the rain rate variation, radar reflectivity, drop size distribution, that is made for two rain events at K L University, Vijayawada on 4th September 2013 and on 18 th August 2013.
Energy Technology Data Exchange (ETDEWEB)
Fernandez, Rafael P. [INFIQC, Centro Laser de Ciencias Moleculares, Departamento de Fisico Quimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000, Cordoba (Argentina); Palancar, Gustavo G. [INFIQC, Centro Laser de Ciencias Moleculares, Departamento de Fisico Quimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000, Cordoba (Argentina)]. E-mail: palancar@fcq.unc.edu.ar; Madronich, Sasha [Atmospheric Chemistry Division, National Center for Atmospheric Research, 1850 Table mesa Drive, Boulder, CO, 80303 (United States); Toselli, Beatriz M. [INFIQC, Centro Laser de Ciencias Moleculares, Departamento de Fisico Quimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000, Cordoba (Argentina)]. E-mail: tosellib@fcq.unc.edu.ar
2007-03-15
A line by line (LBL) method to calculate highly resolved O{sub 2} absorption cross sections in the Schumann-Runge (SR) bands region was developed and integrated in the widely used Tropospheric Ultraviolet Visible (TUV) model to calculate accurate photolysis rate coefficients (J values) in the upper atmosphere at both small and large solar zenith angles (SZA). In order to obtain the O{sub 2} cross section between 49,000 and 57,000cm{sup -1}, an algorithm which considers the position, strength, and half width of each spectral line was used. Every transition was calculated by using the HIgh-resolution TRANsmission molecular absorption database (HITRAN) and a Voigt profile. The temperature dependence of both the strength and the half widths was considered within the range of temperatures characteristic of the US standard atmosphere, although the results show a very good agreement also at 79K. The cross section calculation was carried out on a 0.5cm{sup -1} grid and the contributions from all the lines lying at +/-500cm{sup -1} were considered for every wavelength. Both the SR and the Herzberg continuums were included. By coupling the LBL method to the TUV model, full radiative transfer calculations that compute J values including Rayleigh scattering at high altitudes and large SZA can now be done. Thus, the J values calculations were performed for altitudes from 0 to 120km and for SZA up to 89{sup o}. The results show, in the J{sub O{sub 2}} case, differences of more than +/-10% (e.g. at 96km and 30{sup o}) when compared against the last version of the TUV model (4.4), which uses the Koppers and Murtagh parameterization for the O{sub 2} cross section. Consequently, the J values of species with cross sections overlapping the SR band region show variable differences at lower altitudes. Although many species have been analyzed, the results for only four of them (O{sub 2}, N{sub 2}O, HNO{sub 3}, CFC12) are presented. Due to the fact that the HNO{sub 3} absorption cross
Zhu, Yong-zheng; Cao, Yan-ling; Li, Zhi-hui; Ding, Juan; Liu, Jun-song; Chi, Yuan-bin
2007-02-01
With the help of self-assembly, thermal sintering, selective etching techniques and sol-gel process, the non-close packed (ncp) face-centered cubic (fcc) photonic crystals of titanium dioxide (TiO2) hollow spheres connected by TiO2 cylindrical tubes have been fabricated using silica template. The photonic bandgap calculations indicate that the ncp structure of TiO2 hollow spheres was easier to open the pseudogaps than close packed system at the lowest energy.
HYBASE : HYperspectral BAnd SElection
Schwering, P.B.W.; Bekman, H.H.P.T.; Seijen, H.H. van
2009-01-01
Band selection is essential in the design of multispectral sensor systems. This paper describes the TNO hyperspectral band selection tool HYBASE. It calculates the optimum band positions given the number of bands and the width of the spectral bands. HYBASE is used to assess the minimum number of spe
Yan, Zhizhong; Wei, Chunqiu; Zhang, Chuanzeng
2017-01-01
In this paper, the radial basis function (RBF) collocation method based on the nonlocal Eringen piezoelectricity theory is developed to compute the band structures of nanoscale multilayered piezoelectric phononic crystals taking account of nonlocal interface effects. Detailed calculations are performed for anti-plane transverse waves propagating obliquely or vertically in the system. The correctness of the present method is verified by comparing the numerical results with those obtained by applying the transfer matrix method in the case of nonlocal perfect interfaces. The effects of nonlocal interface imperfections are considered by comparing with the nonlocal perfect interfaces. In addition, the influences of the piezoelectric constant, the nanoscale size, the impedance ratio and the incidence angle on the cut-off frequency and band structures are investigated and discussed in detail. Numerical results show that the nonlocal interface discontinuity has more obvious effect on the low-frequency band structures at the microscopic scale than at the macroscopic scale. Furthermore, at the macroscopic scale, the nonlocal interface imperfection has an obvious effect on the high frequency waves, but the effect on the low frequency waves is not obvious, and the nonlocal interface imperfection has no effect on the cut-off frequency at the microscopic scale. Copyright © 2016 Elsevier B.V. All rights reserved.
Rasmussen, Filip A.; Schmidt, Per S.; Winther, Kirsten T.; Thygesen, Kristian S.
2016-10-01
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong q dependence of the 2D dielectric function around q =0 that calls for a much denser sampling of the Brillouin zone (BZ) than is necessary for similar three-dimensional solids. Here, we use an analytical expression for the small q limit of the 2D response function to perform the BZ integral over the critical region around q =0 . This drastically reduces the requirements on the q -point mesh and implies a significant computational speedup. For example, in the case of monolayer MoS2, convergence of the G0W0 band gap to within ˜0.1 eV is achieved with 12 ×12 q points rather than the 36 ×36 mesh required with discrete BZ sampling techniques. We perform a critical assessment of the band gap of the three prototypical 2D semiconductors, MoS2, h -BN, and phosphorene, including the effect of self-consistency at the GW0 level. The method is implemented in the open source code gpaw.
Bannikov, V. V.; Shein, I. R.; Ivanovskiĭ, A. L.
2007-09-01
Using the full-potential linearized augmented plane wave method (FLAPW) and the WIEN2k software package, calculations of the band structure and the elastic and magnetic properties of the ternary antiperovskite carbides MCNi3, where M = Y, Zr, ..., Ag (overall, nine compounds) are performed and the features of interatomic interactions in them are considered. Stability of these antiperovskite compounds depending on the 4 d metal is discussed based on the calculated energies of formation of MCNi3 from the corresponding elements (according to the formal reaction M + C + 3Ni → MCNi3), and the conclusion is drawn that the YCNi3, ZrCNi3, and PdCNi3 antiperovskites can be synthesized. The obtained results are compared with the available data on known isostructural nickel-based carbides (antiperovskites MgCNi3, ZnCNi3).
Energy Technology Data Exchange (ETDEWEB)
Qian, Denghui, E-mail: qdhsd318@163.com; Shi, Zhiyu, E-mail: zyshi@nuaa.edu.cn
2017-05-03
This paper couples the plane wave expansion (PWE) and finite element (FE) methods to calculate the band structures of the semi-infinite beam-like phononic crystals (PCs) with the infinite periodicity in z-direction and finiteness in x–y plane. Explicit matrix formulations are developed for the calculation of band structures. In order to illustrate the applicability and accuracy of the proposed coupled plane wave expansion and finite element (PWE/FE) method to beam-like PCs, several examples are displayed. At first, PWE/FE method is applied to calculate the band structures of the Pb/rubber beam-like PCs with circular and rectangular cross sections, respectively. Then, it is used to calculate the band structures of steel/epoxy and steel/aluminum beam-like PCs with the same geometric parameters. Last, the band structure of the three-component beam-like PC is also calculated by the proposed method. Moreover, all the results calculated by PWE/FE method are compared with those calculated by finite element (FE) method, and the corresponding results are in good agreement. - Highlights: • The concept of the semi-infinite beam-like phononic crystals (PCs) is proposed. • The PWE/FE method is proposed and formulized to calculate the band structures of the semi-infinite beam-like PCs. • The strong applicability and high accuracy of PWE/FE method are verified.
Rahman, Abeera; Shin, Young-Han
Recently many efforts have been paid to two-dimensional layered metal dichalcogenides (LMDs). Among them MoS2 has become a prototype LMD, and recent studies show surprising and rich new physics emerging in other van der Waals materials such as layered SnS2 [1-4]. SnS2 is a semiconducting earth-abundant material and Sn is a group IV element replacing the transition metal in MoS2. SnS2 shows new possibilities in various potential applications. However, the knowledge on basic properties of layered SnS2 is still not well understood. In this study, we consider two types of structures; 1T with P 3 m 1 (164) space group and 1H with P63 / mmc (194) space group. Our first principles calculations show that the 1T structure for SnS2 is more stable than the 1H structure whereas latter is more stable for MoS2. Moreover,in contrast to MoS2,SnS2 shows an indirect band gap both for 1T and 1H structures while 1T MoS2 is metallic and 1H has a direct band gap. We also study strain effect in the range of 0-10% on the band structure for monolayer and bilayer SnS2 (both for 1T and 1H structures).We find significant change in their band gaps. We also investigate the bilayer SnS2 with and without out-of-plane stress. This research was supported by Brain Korea 21 Plus Program and Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and future Planning (NRF-2014M3A7B4049367, NRF-2014R1A2A1A1105089).
Sugimura, Natsuhiko; Igarashi, Yoko; Aoyama, Reiko; Shibue, Toshimichi
2017-02-01
Analysis of the fragmentation pathways of molecules in mass spectrometry gives a fundamental insight into gas-phase ion chemistry. However, the conventional intrinsic reaction coordinates method requires knowledge of the transition states of ion structures in the fragmentation pathways. Herein, we use the nudged elastic band method, using only the initial and final state ion structures in the fragmentation pathways, and report the advantages and limitations of the method. We found a minimum energy path of p-benzoquinone ion fragmentation with two saddle points and one intermediate structure. The primary energy barrier, which corresponded to the cleavage of the C-C bond adjacent to the CO group, was calculated to be 1.50 eV. An additional energy barrier, which corresponded to the cleavage of the CO group, was calculated to be 0.68 eV. We also found an energy barrier of 3.00 eV, which was the rate determining step of the keto-enol tautomerization in CO elimination from the molecular ion of phenol. The nudged elastic band method allowed the determination of a minimum energy path using only the initial and final state ion structures in the fragmentation pathways, and it provided faster than the conventional intrinsic reaction coordinates method. In addition, this method was found to be effective in the analysis of the charge structures of the molecules during the fragmentation in mass spectrometry.
Seo, Dong-Hwa; Urban, Alexander; Ceder, Gerbrand
2015-09-01
Transition-metal (TM) oxides play an increasingly important role in technology today, including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic structure near the Fermi level are critically important for their properties. We propose a first-principles-based computational methodology for the accurate prediction of oxygen charge transfer in TM oxides and lithium TM (Li-TM) oxides. To obtain accurate electronic structures, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional is adopted, and the amount of exact Hartree-Fock exchange (mixing parameter) is adjusted to reproduce reference band gaps. We show that the HSE06 functional with optimal mixing parameter yields not only improved electronic densities of states, but also better energetics (Li-intercalation voltages) for LiCo O2 and LiNi O2 as compared to the generalized gradient approximation (GGA), Hubbard U corrected GGA (GGA +U ), and standard HSE06. We find that the optimal mixing parameters for TM oxides are system specific and correlate with the covalency (ionicity) of the TM species. The strong covalent (ionic) nature of TM-O bonding leads to lower (higher) optimal mixing parameters. We find that optimized HSE06 functionals predict stronger hybridization of the Co 3 d and O 2 p orbitals as compared to GGA, resulting in a greater contribution from oxygen states to charge compensation upon delithiation in LiCo O2 . We also find that the band gaps of Li-TM oxides increase linearly with the mixing parameter, enabling the straightforward determination of optimal mixing parameters based on GGA (α =0.0 ) and HSE06 (α =0.25 ) calculations. Our results also show that G0W0@GGA +U band gaps of TM oxides (M O ,M =Mn ,Co ,Ni ) and LiCo O2 agree well with experimental references, suggesting that G0W0 calculations can be used as a reference for the calibration of the mixing parameter in cases when no experimental band gap has been
Huang, Wenqi; Cheng, Buwen; Xue, Chunlai; Liu, Zhi
2015-10-01
Experiments and calculations performed in previous studies indicate that compressive strain will increase (100)-strained GeSn's need for Sn to realize a direct bandgap when it is pseudomorphically grown on Ge buffers. To eliminate this negative effect, we systematically investigate the band structures of biaxial (100)-, (110)-, and (111)-strained GeSn using a first-principle calculation combined with supercell models and the GGA+U approach. This method has proven to be efficient and accurate for calculating the properties of GeSn. The calculated lattice constants and elastic constants of Ge and Sn are in good agreement with the experimental results. The crossover value of Sn concentration which is required to change the bandgap of unstrained GeSn from indirect to direct is found to be 8.5%, which is very close to the recent experimental result of 9%. The calculated bandgaps of strained GeSn show that the moving rate of the Γ valley is higher than those of the L and X valleys in (100)- and (110)-strained GeSn. However, the moving rate of the L valley is higher than those of Γ and X valleys in (111)-strained GeSn. Tensile strain has a positive effect on the transition of (100)- and (110)-strained GeSn, changing the bandgap from indirect to direct, whereas compressive strain has a positive effect for (111)-strained GeSn. The use of the (111) orientation can reduce GeSn's need for Sn and greatly increase the energy difference between the L valley and Γ valley. Thus, for strained GeSn grown on Ge buffers, the (111) orientation is a good choice to take advantage of compressive strain.
Energy Technology Data Exchange (ETDEWEB)
Niro, F.; Hase, F.; Camy-Peyret, C.; Payan, S.; Hartmann, J.-M. E-mail: jean-michel.hartmann@ppm.u-psud.fr
2005-01-01
The theoretical approach based on the Energy Corrected Sudden Approximation presented in the previous companion paper is used in order to account for line-mixing effects in infrared bands of CO{sub 2}. Its performance, which was demonstrated using laboratory spectra is confirmed here by considering atmospheric transmission in the 10-14 {mu}m region. Comparisons are made between forward calculations of atmospheric transmission spectra and values measured using two different solar occultation experiments based on high resolution Fourier transform instruments. The results demonstrate that neglecting line-mixing and using a Voigt model can lead to a very large overestimation of absorption that may extend over more than 300 cm{sup -1} in the wing of the CO{sub 2} {nu}{sub 2} band. They also demonstrate the capability of our model to represent accurately the absorption in the entire region for a variety of atmospheric paths. Among positive consequences of the quality of the model, the possibility of retrieving amounts of (heavy) trace gases with weak and broad absorption features is demonstrated.
Hsu, Jin-Chen; Wu, Tsung-Tsong
2008-02-01
Based on Mindlin's piezoelectric plate theory and the plane wave expansion method, a formulation is proposed to study the frequency band gaps and dispersion relations of the lower-order Lamb waves in two-dimensional piezoelectric phononic plates. The method is applied to analyze the phononic plates composed of solid-solid and airsolid constituents with square and triangular lattices, respectively. Factors that influence the opening and width of the complete Lamb wave gaps are identified and discussed. For solid/solid phononic plates, it is suggested that the filling material be chosen with larger mass density, proper stiffness, and weak anisotropic factor embedded in a soft matrix in order to obtain wider complete band gaps of the lower-order Lamb waves. By comparing to the calculated results without considering the piezoelectricity, the influences of piezoelectric effect on Lamb waves are analyzed as well. On the other hand, for air/solid phononic plates, a background material itself with proper anisotropy and a high filling fraction of air may favor the opening of the complete Lamb wave gaps.
Ōnuki, Yoshichika; Nakamura, Ai; Aoki, Dai; Boukahil, Mounir; Haga, Yoshinori; Takeuchi, Tetsuya; Harima, Hisatomo; Hedo, Masato; Nakama, Takao
2015-03-01
We succeeded in growing single crystals of EuCo2Si2 by the Bridgman method, and carried out the de Haas-van Alphen (dHvA) experiments. EuCo2Si2 was previously studied from a viewpoint of the trivalent electronic state on the basis of the magnetic susceptibility and X-ray absorption experiments, whereas most of the other Eu compounds order magnetically, with the divalent electronic state. The detected dHvA branches in the present experiments are found to be explained by the results of the full potential linearized augmented plane wave energy band calculations on the basis of a local density approximation (LDA) for YCo2Si2 (LDA) and EuCo2Si2 (LDA + U), revealing the trivalent electronic state. The detected cyclotron effective masses are moderately large, ranging from 1.2 to 2.9 m0.
Energy Technology Data Exchange (ETDEWEB)
Boonchun, Adisak; Lambrecht, Walter R.L. [Department of Physics, Case Western Reserve University, Cleveland, OH 444106-7079 (United States)
2011-05-15
The LDA + U approach can be used essentially as a shift potential to open up the band gap of a semiconductor. This approach was previously applied to the oxygen vacancy in ZnO by Paudel and Lambrecht (PL) [Phys. Rev. B 77, 205202 (2008)]. Here, we review the results of that approach and introduce additional refinements of the LDA + U model. Good agreement is obtained with recent hybrid functional calculations on the position of the {epsilon}(2+/0) transition state. A comparison of various approaches on the oxygen vacancy in ZnO is provided. The relevance of the one-electron levels to the experiments is discussed. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Energy Technology Data Exchange (ETDEWEB)
Verchenko, V.Yu.; Likhanov, M.S.; Kirsanova, M.A. [Department of Chemistry, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Gippius, A.A; Tkachev, A.V.; Gervits, N.E. [Faculty of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); A.V. Shubnikov Institute of Crystallography, Moscow 119333 (Russian Federation); Galeeva, A.V. [Faculty of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Buettgen, N.; Kraetschmer, W. [Institut fuer Physik, University of Augsburg, Augsburg D-86135 (Germany); Lue, C.S. [Department of Physics, National Cheng Kung University, Tainan 70101, Taiwan (China); Okhotnikov, K.S. [Materials and Environmental Chemistry, Stockholm University, Stockholm (Sweden); Shevelkov, A.V., E-mail: shev@inorg.chem.msu.ru [Department of Chemistry, Lomonosov Moscow State University, Moscow 119991 (Russian Federation)
2012-10-15
Unlimited solid solution Fe{sub 1-x}Co{sub x}Ga{sub 3} was prepared from Ga flux. Its crystal structure was refined for Fe{sub 0.5}Co{sub 0.5}Ga{sub 3} (P4{sub 2}/mnm, a=6.2436(9), c=6.4654(13), Z=4) and showed no ordering of the metal atoms. A combination of the electronic band structure calculations within the density functional theory (DFT) approach and {sup 69,71}Ga nuclear quadrupole resonance (NQR) spectroscopy clearly shows that the Fe-Fe and Co-Co dumbbells are preferred to the Fe-Co dumbbells in the crystals structure. The band structure features a band gap of about 0.4 eV, with the Fermi level crossing peaks of a substantial density of electronic states above the gap for x>0. The solid solution is metallic for x>0.025. The study of the nuclear spin-lattice relaxation shows that the rate of the relaxation, 1/T{sub 1}, is very sensitive to the Co concentration and correlates well with the square of the density of states at the Fermi level, N{sup 2}(E{sub F}). - Graphical abstract: Rate of the nuclear spin-lattice relaxation, 1/T{sub 1}, observed in the {sup 69}Ga NQR experiments for the intermetallic solid solution Fe{sub 1-x}Co{sub x}Ga{sub 3} is the highest for x=0.25 with the highest calculated density of electronic states at the Fermi level, N(E{sub F}); in general, 1/T{sub 1} correlates with N{sup 2}(E{sub F}). Highlights: Black-Right-Pointing-Pointer Fe{sub 1-x}Co{sub x}Ga{sub 3} solid solution is prepared in single crystalline form from Ga flux. Black-Right-Pointing-Pointer In the crystal structure Fe-Fe and Co-Co dumbbells are preferred to Fe-Co dumbbells. Black-Right-Pointing-Pointer Metal-to-semiconductor transition occurs at 0
HYBASE - HYperspectral BAnd SElection tool
Schwering, P.B.W.; Bekman, H.H.P.T.; Seijen, H.H. van
2008-01-01
Band selection is essential in the design of multispectral sensor systems. This paper describes the TNO hyperspectral band selection tool HYBASE. It calculates the optimum band positions given the number of bands and the width of the spectral bands. HYBASE is used to calculate the minimum number of
Indian Academy of Sciences (India)
Sonal Singhal; A K Saxena; S Dasgupta
2007-10-01
The electron drift mobility in conduction band of GaAs has been calculated before, but for the first time, we have made attempts to estimate the electron mobilities in higher energy L and X minima. We have also calculated the value of mobility of two-dimensional electron gas needed to predict hetero-structure device characteristics using GaAs. Best scattering parameters have been derived by close comparison between experimental and theoretical mobilities. Room temperature electron mobilities in , L and X valleys are found to be nearly 9094, 945 and 247 cm2 /V-s respectively. For the above valleys, the electron masses, deformation potentials and polar phonon temperatures have been determined to be (0.067, 0.22, 0.39m 0 ), (8.5, 9.5, 6.5 eV), and (416, 382, 542 K) as best values, respectively. The 2-DEG electron mobility in minimum increases to 1.54 × 106 from 1.59 × 105 cm2 /V-s (for impurity concentration of 1014 cm-3) at 10 K. Similarly, the 2-DEG electron mobility values in L and X minima are estimated to be 2.28 × 105 and 1.44 × 105 cm2 /V-s at 10 K, which are about ∼ 4.5 and ∼ 3.9 times higher than normal value with impurity scattering present.
Lahiji, Mohammadreza Askaripour; Ziabari, Ali Abdolahzadeh
2016-11-01
The structural, elastic, electronic, and optical properties of undoped and Cu-doped ZnS nanostructured layers have been studied in the zincblende (ZB) phase, by first-principle approach. Density functional theory (DFT) has been employed to calculate the fundamental properties of the layers using full-potential linearized augmented plane-wave (FPLAPW) method. Mechanical analysis revealed that the bulk modulus increases with the increase of Cu content. Cu doping was found to reduce the band gap value of the material. In addition, DOS effective mass of the electrons and heavy holes was evaluated. Adding Cu caused the decrement/increment of transmission/reflectance of nanolayers in the UV-vis region. The substitution by Cu increased the intensity of the peaks, and a slight red shift was observed in the absorption peak. Moreover, the static dielectric constant, and static refractive index increased with Cu content. The optical conductivity also followed a similar trend to that of the dielectric constants. Energy loss function of the modeled compounds was also evaluated. All calculated parameters were compared with the available experimental and other theoretical results.
Hussien, Mostafa A.; Nawar, Nagwa; Radwan, Fatima M.; Hosny, Nasser Mohammed
2015-01-01
Bi-nuclear metal complexes derived from the reaction of Cu(II), Co(II), Ni(II) and Zn(II) acetates with the Schiff-base ligand (H2L) resulted from the condensation of 2-amino-ethanoic acid (glycine) and acetylacetone have been synthesized and characterized by elemental analyses, Raman spectra, FT-IR, ES-MS, UV-Vis., 1H NMR, ESR, thermal analyses (TG, DTG and DTA) and magnetic measurements. The results showed that, the Schiff base ligand can bind two metal ions in the same time. It coordinates to the first metal ion as mono-negative bi-dentate through azomethine nitrogen and enolic carbonyl after deprotonation. At the same time, it binds to the second metal ion via carboxylate oxygen after deprotonation. The thermodynamic parameters E∗, ΔH∗, ΔG∗ and ΔS∗ have been calculated by Coats-Redfern (CR) and Horowitz-Metzger (HM) methods. The optical band gaps of the isolated complexes have been calculated from absorption spectra and the results indicated semi-conducting nature of the investigated complexes. The interactions between the copper (II) complex and calf thymus DNA (CT-DNA) have been studied by UV spectra. The results confirm that the Cu(II) complex binds to CT-DNA.
Hong, Sung Un; Singh, Satendra Pal; Pyo, Myoungho; Park, Woon Bae; Sohn, Kee-Sun
2017-06-28
A novel oxynitride compound, Pr4-xCaxSi12O3+xN18-x, synthesized using a solid-state route has been characterized as a monoclinic structure in the C2 space group using Rietveld refinement on synchrotron powder X-ray diffraction data. The crystal structure of this compound was disordered due to the random distribution of Ca/Pr and N/O ions at various Wyckoff sites. A pragmatic approach for an ab initio calculation based on density function theory (DFT) for this disordered compound has been implemented to calculate an acceptable value of the band gap and formation energy. In general, for the DFT calculation of a disordered compound, a sufficiently large super cell and infinite variety of ensemble configurations is adopted to simulate the random distribution of ions; however, such an approach is time consuming and cost ineffective. Even a single unit cell model gave rise to 43 008 independent configurations as an input model for the DFT calculations. Since it was nearly impossible to calculate the formation energy and the band gap energy for all 43 008 configurations, an elitist non-dominated sorting genetic algorithm (NSGA-II) was employed to find the plausible configurations. In the NSGA-II, all 43 008 configurations were mathematically treated as genomes and the calculated band gap and the formation energy as the objective (fitness) function. Generalized gradient approximation (GGA) was first employed in the preliminary screening using NSGA-II, and thereafter a hybrid functional calculation (HSE06) was executed only for the most plausible GGA-relaxed configurations with lower formation and higher band gap energies. The final band gap energy (3.62 eV) obtained after averaging over the selected configurations, resembles closely the experimental band gap value (4.11 eV).
Ka波段螺旋波纹波导回旋行波管%Linear calculation of Ka-band gyro-TWT with helical waveguide
Institute of Scientific and Technical Information of China (English)
薛智浩; 刘濮鲲; 杜朝海
2012-01-01
螺旋波纹波导回旋行波管与采用圆波导的回旋行波管相比,有较大的带宽.介绍了它的线性注波互作用理论,并用该理论计算了不同的磁场与波导表面微扰幅度对Ka波段螺旋波纹波导回旋行渡管线性增益的影响.计算结果与已报道的实验结果基本符合,说明该理论可以初步确定螺旋波纹波导回旋行波管的各项参数.%Gyrotron traveling-wave tube (gyro-TWT) with helical waveguide has wider instantaneous frequency bandwidth than that with smooth waveguide. This paper introduces the linear theory of its beam-wave interaction, and calculates the influence on linear gain of Ka-band gyro-TWT caused by changing the applied magnetic field and the amplitude of the groove. The results accord with those reported, indicating that the theory can be used to preliminarily determine the parameters of gyro-TWT assembly.
Zakharova, A.; Nilsson, K.; Chao, K. A.; Yen, S. T.
2005-09-01
We investigate spin-dependent interband magnetotunneling processes in strained broken-gap resonant tunneling structures made from InAs, AlSb, and GaSb, which are promising materials for quantum devices. InAs/AlSb/GaSb/InAs/AlSb/GaSb double-barrier structures grown on both InAs and GaSb are considered. Transmission coefficients for interband tunneling processes from individual eigenstates in the InAs emitter as well as current-voltage characteristics were calculated using a six-band k•p model and the scattering matrix method. We predict that due to lattice-mismatch induced strain, the interband tunneling current density for the structure grown on InAs can be one or two orders of magnitude less than that for the structure grown on GaSb. Furthermore, as a consequence of interband magnetotunneling, structures grown on different substrates yield different spin polarization of the tunneling current. It is obtained that the current spin polarization can be greater than 90%. These resonant tunneling structures can be used as spin filters in the rapidly growing field of spintronics.
van Harrevelt, Rob; van Hemert, Marc C.
2000-04-01
A complete three-dimensional quantum mechanical description of the photodissociation of water in the B˜ band, starting from its rotational ground state, is presented. In order to include B˜-X˜ vibronic coupling and the B˜-Ã Renner-Teller coupling, diabatic electronic states have been constructed from adiabatic electronic states and matrix elements of the electronic angular momentum operators, following the procedure developed by A. J. Dobbyn and P. J. Knowles [Mol. Phys. 91, 1107 (1997)], using the ab initio results discussed in the preceding paper. The dynamics is studied using wave packet methods, and the evolution of the time-dependent wave function is discussed in detail. Results for the H2O and D2O absorption spectra, OH(A)/OH(X) and OD(A)/OD(X) branching ratios, and rovibrational distributions of the OH and OD fragments are presented and compared with available experimental data. The present theoretical results agree at least qualitatively with the experiments. The calculations show that the absorption spectrum and the product state distributions are strongly influenced by long-lived resonances on the adiabatic B˜ state. It is also shown that molecular rotation plays an important role in the photofragmentation process, due to both the Renner-Teller B˜-X˜ mixing, and the strong effect of out-of-plane molecular rotations (K>0) on the dynamics at near linear HOH and HHO geometries.
Institute of Scientific and Technical Information of China (English)
袁野; 徐闰; 徐海涛; 洪峰; 徐飞; 王林军
2015-01-01
The electronic structures of cubic structure of ABX3(A=CH3NH3, Cs;B=Sn, Pb;X=Cl, Br, I) are analyzed by den-sity functional theory using the Perdew–Burke–Ernzerhof exchange–correlation functional and using the Heyd–Scuseria–Ernzerhof hybrid functional. The valence band maximum (VBM) is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by theπ antibonding of B p and X p states dominates the conduction band minimum (CBM). The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.
Chander, Gyanesh; Mishra, N.; Helder, Dennis L.; Aaron, David; Choi, T.; Angal, A.; Xiong, X.
2010-01-01
Different applications and technology developments in Earth observations necessarily require different spectral coverage. Thus, even for the spectral bands designed to look at the same region of the electromagnetic spectrum, the relative spectral responses (RSR) of different sensors may be different. In this study, spectral band adjustment factors (SBAF) are derived using hyperspectral Earth Observing-1 (EO-1) Hyperion measurements to adjust for the spectral band differences between the Landsat 7 (L7) Enhanced Thematic Mapper Plus (ETM+) and the Terra Moderate Resolution Imaging Spectroradiometer (MODIS) top-of-atmosphere (TOA) reflectance measurements from 2000 to 2009 over the pseudo-invariant Libya 4 reference standard test site.
Chen, Ziqiu; van Wijngaarden, Jennifer
2012-09-27
Rotationally resolved vibrational spectra of the four-membered heterocycle 3-oxetanone (c-C(3)H(4)O(2)) have been investigated in the 360-720 cm(-1) region with a resolution of 0.000 959 cm(-1) using synchrotron radiation from the Canadian Light Source. The observed bands correspond to motions best described as C═O deformation out-of-plane (ν(20)) at 399.6 cm(-1), C═O deformation in-plane (ν(16)) at 448.2 cm(-1), and the ring deformation (ν(7)) at 685.0 cm(-1). Infrared ground state combination differences along with previously reported pure rotational transitions were used to obtain the ground state spectroscopic parameters. Band centers, rotational and centrifugal distortion constants for the ν(7), ν(16), and ν(20) vibrational excited states were accurately determined by fitting a total of 10,319 assigned rovibrational transitions in a global analysis. The two adjacent carbonyl deformation bands, ν(16) and ν(20), were found to be mutually perturbed through a first-order a-type Coriolis interaction which was accounted for in the multiband analysis. The band centers agree within 3% of the ab initio estimates using DFT theory.
Meng, Andrew C; Cheng, Jun; Sprik, Michiel
2016-03-03
Conduction band edge (CBE) and valence band edge (VBE) positions of InxGa1-xN photoelectrodes were computed using density functional theory methods. The band edges of fully solvated GaN and InN model systems were aligned with respect to the standard hydrogen electrode using a molecular dynamics hydrogen electrode scheme applied earlier to TiO2/water interfaces. Similar to the findings for TiO2, we found that the Purdew-Burke-Ernzerhof (PBE) functional gives a VBE potential which is too negative by 1 V. This cathodic bias is largely corrected by application of the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional containing a fraction of Hartree-Fock exchange. The effect of a change of composition was investigated using simplified model systems consisting of vacuum slabs covered on both sides by one monolayer of H2O. The CBE was found to vary linearly with In content. The VBE, in comparison, is much less sensitive to composition. The data show that the band edges straddle the hydrogen and oxygen evolution potentials for In fractions less than 47%. The band gap was found to exceed 2 eV for an In fraction less than 54%.
Energy Technology Data Exchange (ETDEWEB)
Aoki, Dai [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Yamagami, Hiroshi [Department of Physics, Faculty of Science, Kyoto Sangyo University, Kyoto 603-8555 (Japan); Homma, Yoshiya [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Shiokawa, Yoshinobu [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Yamamoto, Etsuji [Advanced Science Research Center, Japan Atomic Energy Research Institute, Tokai, Ibaraki 319-1195 (Japan); Nakamura, Akio [Advanced Science Research Center, Japan Atomic Energy Research Institute, Tokai, Ibaraki 319-1195 (Japan); Haga, Yoshinori [Advanced Science Research Center, Japan Atomic Energy Research Institute, Tokai, Ibaraki 319-1195 (Japan); Settai, Rikio [Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Onuki, Yoshichika [Advanced Science Research Center, Japan Atomic Energy Research Institute, Tokai, Ibaraki 319-1195 (Japan)
2005-05-04
We succeeded in growing a high-quality single crystal of NpRhGa{sub 5} by the Ga-flux method and observed the de Haas-van Alphen oscillation in the antiferromagnetic state. Four kinds of nearly cylindrical Fermi surfaces, which correspond to main Fermi surfaces, were clearly detected. These quasi-two-dimensional Fermi surfaces are formed in the flat antiferromagnetic Brillouin zone and are well explained on the basis of spin- and orbital-polarized LAPW energy band calculations. The cyclotron masses are moderately enhanced, ranging from 8.1 to 11.7 m{sub 0}, which are approximately four times larger than the corresponding band masses. This is the first case where the 5f-itinerant band model is applicable to a neptunium magnetic compound. (letter to the editor)
Comparing LDA-1/2, HSE03, HSE06 and G 0 W 0 approaches for band gap calculations of alloys
Pela, R. R.; Marques, M.; Teles, L. K.
2015-12-01
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.
Energy Technology Data Exchange (ETDEWEB)
Inakura, T.; Mizutori, S.; Yamagami, M.; Matsuyanagi, K. E-mail: ken@ruby.scphys.kyoto-u.ac.jp
2002-11-18
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 32}S, {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, and hyperdeformed solutions in {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, {sup 48}Cr. The superdeformed band in {sup 40}Ca is found to be extremely soft against both the axially symmetric (Y{sub 30}) and asymmetric (Y{sub 31}) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
Energy Technology Data Exchange (ETDEWEB)
Inakura, T.; Yamagami, M.; Matsuyanagi, K. [Kyoto Univ., Dept. of Physics, Kyoto (Japan); Mizutori, S. [Kansai Women' s College, Dept. of Human Science, Kashiwara, Osaka (Japan)
2003-02-01
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 32}S, {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, and hyperdeformed solutions in {sup 36}Ar, {sup 40}Ca, {sup 44}Ti, {sup 48}Cr. The superdeformed band in {sup 40}Ca is found to be extremely soft against both the axially symmetric (Y{sub 30}) and asymmetric (Y{sub 31}) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out. (author)
Inakura, T.; Mizutori, S.; Yamagami, M.; Matsuyanagi, K.
2002-11-01
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 symmetric ( Y30) and asymmetric ( Y31) octupole deformations. An interesting role of symmetry breaking in the mean field is pointed out.
Energy Technology Data Exchange (ETDEWEB)
Schleife, A; Bechstedt, F
2012-02-15
Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.
Energy Technology Data Exchange (ETDEWEB)
Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp [Department of Applied Chemistry, Faculty of Engineering, Kyushu Institute of Technology, 1-1 Sensuicho, Tobata, Kitakyushu, Fukuoka 804-8550 (Japan); National Institute of Advanced Industrial Science and Technology (AIST), 807-1 Shuku-machi, Tosu, Saga 841-0052 (Japan); Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan (Japan); Obukuro, Yuki [Interdisciplinary Graduate School of Agriculture and Engineering, University of Miyazaki, 1-1 Gakuenkibanadai-nishi, Miyazaki 889-2192 (Japan); Matsushima, Shigenori, E-mail: smatsu@kct.ac.jp [Department of Creative Engineering, National Institute of Technology, Kitakyushu College, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu, Fukuoka 802-0985 (Japan); Nakamura, Hiroyuki [Department of Creative Engineering, National Institute of Technology, Kitakyushu College, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu, Fukuoka 802-0985 (Japan); Arai, Masao [Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044 (Japan); Xu, Chao-Nan, E-mail: cn-xu@aist.go.jp [National Institute of Advanced Industrial Science and Technology (AIST), 807-1 Shuku-machi, Tosu, Saga 841-0052 (Japan); Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan (Japan); International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan)
2015-12-15
The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainly consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.
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…
1978-01-01
Point 7 of a list of works conducted by the USSR in accordance with the Joint Soviet-American Research Program on improving methods of heat probes from satellites is discussed. Numerous calculations of transmission functions, along with tables are enclosed.
Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.
2017-09-01
The results of investigations of the electronic structure and optical properties of the compounds DySn1.1Ge0.9 and HoSn1.1Ge0.9 are presented. Our spin-polarized calculations of the electronic structure are carried out in the local spin density approximation with correction for strong electronic correlations (LSDA+U method) in the 4f shell of the rare-earth ion. In the wavelength range 0.22-15 μm, the optical constants of the intermetallic compounds were measured by the ellipsometric method, and a number of spectral and electronic characteristics are determined. Based on the calculated densities of states, the structural features of the optical conductivity in the region of interband light absorption are interpreted.
Theoretical Simulation for Identical Bands
Institute of Scientific and Technical Information of China (English)
CHEN Yong-Jing; CHEN Yong-Shou; GAO Zao-Chun
2004-01-01
@@ The frequency of occurrence of identical bands is studied by analysing a large number of rotational bands calculated with the reflection asymmetric shell model, and the statistical properties of identical bands indicated in all the experimental observations are reproduced within the mean field approximation and beyond mean field treatment, such as angular momentum projection. The distributions of the calculated J(2), Eγ and the fractional change of J(2) are discussed.
Energy Technology Data Exchange (ETDEWEB)
Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua
2009-03-20
To investigate the influence of substitution of carbon atoms for nitrogen atoms in the cubic TaC{sub x}N{sub 1-x} carbonitrides, total and partial densities of states were calculated for TaC, TaC{sub 0.5}N{sub 0.5} and TaN compounds (NaCl structure) using the self-consistent cluster (with the FEFF8 code) and ab initio band-structure augmented plane wave + local orbitals (APW + LO) methods. In the present work a rather good agreement of the theoretical FEFF8 and APW + LO data for electronic properties of the TaC{sub x}N{sub 1-x} system under consideration was obtained. The results indicate that a strong hybridization of the Ta 5d- and C(N) 2p-like states is characteristic for the valence band of the TaC{sub x}N{sub 1-x} carbonitrides. When going from TaC to TaN through the TaC{sub 0.5}N{sub 0.5} carbonitride, the main maxima of curves representing total and partial Ta 5d densities of states shift in the direction opposite to the position of the Fermi level. In the above sequence of compounds, an increase of occupation of the near-Fermi sub-band formed by contributions of Ta 5d(t{sub 2g}) states has been detected. The theoretical FEFF8 and APW + LO results for the electronic structure of the TaC{sub x}N{sub 1-x} carbonitrides were found to be in excellent agreement with the experimental data derived in the present work employing X-ray photoelectron, emission and absorption spectroscopy methods for cubic TaC{sub 0.98}, TaC{sub 0.52}N{sub 0.49} and TaN{sub 0.97} compounds.
Directory of Open Access Journals (Sweden)
Juan Carlos Salcedo-Reyes
2008-09-01
Full Text Available Usually, semiconductor ternary alloys are studied via a pseudo-binary approach in which the semiconductoris described like a crystalline array were the cation/anion sub-lattice consist of a random distribution of thecationic/anionic atoms. However, in the case of reported III-V and II-VI artificial structures, in which anordering of either the cations or the anions of the respective fcc sub-lattice is involved, a pseudo-binaryapproach can no longer be employed, an atomistic point of view, which takes into account the localstructure, must be used to study the electronic and optical properties of these artificial semiconductoralloys. In particular, the ordered Zn0.5Cd0.5Se alloy has to be described as a crystal with the simple-tetragonalBravais lattice with a composition equal to the zincblende random ternary alloy. The change of symmetryproperties of the tetragonal alloy, in relation to the cubic alloy, results mainly in two effects: i reduction ofthe banned gap, and ii crystal field cleavage of the valence band maximum. In this work, the electronicband structure of the ordered Zn0.5Cd0.5Se alloy is calculated using a second nearest neighbor semi-empiricaltight binding method. Also, it is compared with the electronic band structure obtained by FP-LAPW (fullpotentiallinearized augmented-plane wave method.
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.
Energy Technology Data Exchange (ETDEWEB)
Carolus, T.; Schneider, M.
2002-10-01
A computer program for predicting the wide-band noise spectrom of axial blower rotors from flow field variables was developed. First, a bibliographic search was carried out on current methods of noise prediction. The main input parameters of the selected methods were varied systematically in the sense of a sensitivity analysis in order to check the plausibility of the results and assess the accuracy required of the input parameters. The selected methods were implemented in a user-friendly PC program ('SIBNOISE-AX'). The methods and the computer program were tested using the example of two blowers, i.e. a low-pressure and a high-pressure axial blower. Both blowers were calculated without guide wheels as the research project focused on rotor wheel noise only. Aerodynamic and acoustic data were obtained in a standard test stand in order to provide a data base. Time-averaged flow fields in the rotor wheels were calculated using a commercial CFD code, and parameters like boundary layer thickness and relevant velocities in the blade region were derived which - in addition to simple estimates - were used as input parameters in the noise prediction methods. The results provided by the calculations differed depending on the method employed, but some methods provided results that were in good agreement with the measurements. Their accuracy was sufficient even when the input parameters were only estimated and could be improved further by using the numerically calculated flow field parameters. The research project was thus completed successfully.
Structure and conductivity of layered oxides (Ba,Sr){sub n+1}(Sn,Sb){sub n}O{sub 3n+1}
Energy Technology Data Exchange (ETDEWEB)
Green, M.A. [Royal Institution of Great Britain, London (United Kingdom); Prassides, K. [Royal Institution of Great Britain, London (United Kingdom)]|[School of Chemistry and Molecular Science, Sussex Univ., Brighton (United Kingdom); Day, P. [Royal Institution of Great Britain, London (United Kingdom); Stalick, J.K. [Research Radiation Div., National Inst. of Standards and Technology, Gaithersburg, MD (United States)
1995-04-01
Structures of various members of the Ruddlesdon-Popper homologous series, (Ba,Sr){sub n+1}(Sn,Sb){sub n}O{sub 3n+1}, solved by Rietveld refinement of powder neutron diffraction data are summarised. Predictions of band gaps are made on the basis of extended Hueckel calculations. (orig.)
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.
Lee, Jin-Woong; Singh, Satendra Pal; Kim, Minseuk; Hong, Sung Un; Park, Woon Bae; Sohn, Kee-Sun
2017-08-21
A metaheuristics-based design would be of great help in relieving the enormous experimental burdens faced during the combinatorial screening of a huge, multidimensional search space, while providing the same effect as total enumeration. In order to tackle the high-throughput powder processing complications and to secure practical phosphors, metaheuristics, an elitism-reinforced nondominated sorting genetic algorithm (NSGA-II), was employed in this study. The NSGA-II iteration targeted two objective functions. The first was to search for a higher emission efficacy. The second was to search for narrow-band green color emissions. The NSGA-II iteration finally converged on BaLi2Al2Si2N6:Eu(2+) phosphors in the Eu(2+)-doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N compositional search space. The BaLi2Al2Si2N6:Eu(2+) phosphor, which was synthesized with no human intervention via the assistance of NSGA-II, was a clear single phase and gave an acceptable luminescence. The BaLi2Al2Si2N6:Eu(2+) phosphor as well as all other phosphors that appeared during the NSGA-II iterations were examined in detail by employing powder X-ray diffraction-based Rietveld refinement, X-ray absorption near edge structure, density functional theory calculation, and time-resolved photoluminescence. The thermodynamic stability and the band structure plausibility were confirmed, and more importantly a novel approach to the energy transfer analysis was also introduced for BaLi2Al2Si2N6:Eu(2+) phosphors.
High-energy band structure of gold
DEFF Research Database (Denmark)
Christensen, N. Egede
1976-01-01
The band structure of gold for energies far above the Fermi level has been calculated using the relativistic augmented-plane-wave method. The calculated f-band edge (Γ6-) lies 15.6 eV above the Fermi level is agreement with recent photoemission work. The band model is applied to interpret...
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.
Energy Technology Data Exchange (ETDEWEB)
Landeros-Ayala, S.; Neri-Vela, R; Cruz-Sanchez, H.; Hernandez-Bautista, H. [Universidad Nacional Autonoma de Mexico, Mexico, D.F. (Mexico)
2002-03-01
In the last years, the peak in the demand of satellite communication service has caused the saturation in the use of the frequencies corresponding to the band, Cand Ku. Due to this, the engineers have looked for viable alternatives, in order to satisfy the current requisition, as well as the future demand, for which a considerable increment is expected. One of these alternatives is the use of the Ka Band (20Hz/30Hz), that is why the importance of studying the propagation effects that are experienced at these frequencies, especially the attenuation effect by rain, as in this case, where it is significant. The present article has the purpose to describe the use of the Modelo DAH (whose authors are Asoka Dissanayake, Jeremy Allnutt and Fatim Haidara), mixed with the global maps of distribution of rain by Crane, for the calculation of the attenuation by rain in satellite communication systems operated in the Ka Band. Besides, antenna diameters for the systems of communications in Ka Band in different locations of the Mexican Republic, using for it the attenuation margins for rain obtained through the Modelo DAH, and using as references the characteristics of the ANIK F2 satellite and a terrestrial station VSAT, are proposed. [Spanish] En los ultimos anos, el auge en la demanda de servicios de comunicacion por satelite ha provocado la saturacion en los uso de la frecuencia correspondientes a las bandas C y Ku. Debido a esta razon, se han buscado alternativas viables para poder satisfacer la demanda actual, asi como la demanda futura, para la cual se espera un incremento considerable. Una de estas alternativas es el uso de Banda Ka (20Hz/30Hz), de ahi la importancia del estudio sobre los efectos de programacion que se experimentan a esta frecuencia, en especial, el efecto de atencion por lluvias, ya que sen este caso resulta ser significativa. El presente articulo tiene como finalidad describir el uso del Modelo DAH (cuyos autores son Asoka Dissanayake, Jeremy Allnutt y
Cassagne, D.
Photonic band gap materials Photonic band gap materials are periodic dielectric structures that control the propagation of electromagnetic waves. We describe the plane wave method, which allows to calculate the band structures of photonic crystals. By symmetry analysis and a perturbative approach, we predict the appearance of the low energy photonic band gaps of hexagonal structures. We propose new two-dimensional structures called graphite and boron nitride. Using a transfer matrix method, we calculate the transmission of the graphite structure and we show the crucial role of the coupling with external modes. We study the appearance of allowed modes in the photonic band gap by the introduction of localized defects in the periodicity. Finally, we discuss the properties of opals formed by self-organized silica microspheres, which are very promising for the fabrication of three-dimensional photonic crystals. Les matériaux à bandes interdites photoniques sont des structures diélectriques périodiques qui contrôlent la propagation des ondes électromagnétiques. Nous décrivons la méthode des ondes planes qui permet de calculer les structures de bandes des cristaux photoniques. Par une analyse de la symétrie et une approche perturbative, nous précisons les conditions d'existence des bandes interdites de basse énergie. Nous proposons de nouvelles structures bidimensionnelles appelées graphite et nitrure de bore. Grâce à une méthode de matrices de transfert, nous calculons la transmission de la structure graphite et nous mettons en évidence le rôle fondamental du couplage avec les modes extérieurs. Nous étudions l'apparition de modes permis dans la bande interdite grâce à l'introduction de défauts dans la périodicité. Enfin, nous discutons les propriétés des opales constituées de micro-billes de silice auto-organisées, qui sont très prometteuses pour la fabrication de cristaux photoniques tridimensionnels.
Olson, Cathy Applefeld
2011-01-01
After nearly a decade as band director at St. James High School in St. James, Missouri, Derek Limback knows that the key to building a successful program is putting the program itself above everything else. Limback strives to augment not only his students' musical prowess, but also their leadership skills. Key to his philosophy is instilling a…
Band head spin assignment of Tl isotopes of superdeformed rotational bands
Goel, Alpana; Nair, Uma; Yadav, Archana
2014-09-01
The Variable Moment of Inertia (VMI) model is proposed for the assignment of band head spin of super deformed (SD) rotational bands, which in turn is helpful in the spin prediction of SD bands. The moment of inertia and stiffness parameter (C), were calculated by fitting the proposed transition energies. The calculated transition energies are highly dependent on the prescribed spins. The calculated and observed transition energies agree well when an accurate band head spin (I 0) is assigned. The results are in good agreement with other theoretical results reported in literature. In this paper, we have reported the band head spin value 16 rotational band of super deformed Tl isotopes.
Institute of Scientific and Technical Information of China (English)
王辉; 沙威; 黄志祥; 吴先良; 沈晶
2014-01-01
A novel eigenvalue method is proposed to calculate the band structure of lossy and dispersive photonic crystal (PC). Using an idea from quantum transport problem, a standard linear eigenvalue equation rather than a nonlinear eigenvalue equation is obtained by a rigorous and artful transformation. And the physical parameters of lossy and dispersive PC are obtained by solving the linear eigenvalue equation using finite-difference frequency-domain (FDFD) method. Compared with other methods, the proposed method has great features, such as clear concept, simple calculation, less computing time and storage. A dielectric PC is simulated by the proposed method, and the results accord well with those from the traditional FDFD method, which verifies the validity of the proposed method. Moreover, the dispersion relation of the lossy and dispersive PC is calculated by the proposed method, and the surface plasmon frequency is obtained. Furthermore, the influence of loss on the dispersion relation and eigenmode field distribution is studied. The results provide some theoretical guidance for studying the lossy and dispersive PC.%为计算有耗色散光子晶体的带隙结构，提出了新的本征值分析方法。该方法借助于量子输运问题中的思想，在本征值方程的推导过程中进行了巧妙的变换，将复杂的非线性本征值问题转化为线性本征值问题；并利用频域有限差分(FDFD)方法直接求解线性本征值方程，最终得到有耗色散光子晶体结构的相关物理参数。与其他方法相比，该方法的最大特点为概念清晰、计算简便，最终节省了计算时间及所需内存量。利用该方法，对介质光子晶体结构进行模拟，结果与传统FDFD方法符合较好，从而验证了方法的有效性。此外，利用所提方法计算了有耗色散光子晶体结构的色散曲线，得到了表面等离子波激发的区域，进一步讨论了损耗对其色散曲线及本征模场
Band head spin assignment of superdeformed bands in 86Zr
Dadwal, Anshul; Mittal, H. M.
2016-11-01
Two parameter expressions for rotational spectra viz. variable moment of inertia (VMI), ab formula and three parameter Harris ω 2 expansion are used to assign the band head spins (I 0) of four rotational superdeformed bands in 86Zr. The least-squares fitting method is employed to obtain the band head spins of these four bands in the A ∼ 80 mass region. Model parameters are extracted by fitting of intraband γ-ray energies, so as to obtain a minimum root-mean-square (rms) deviation between the calculated and the observed transition energies. The calculated transition energies are found to depend sensitively on the assigned spins. Whenever an accurate band head spin is assigned, the calculated transition energies are in agreement with the experimental transition energies. The dynamic moment of inertia is also extracted and its variation with rotational frequency is investigated. Since a better agreement of band head spin with experimental results is found using the VMI model, it is a more powerful tool than the ab formula and Harris ω 2 expansion.
... of function of an arm or a leg. Congenital bands affecting the hand often cause the most problems. Alternative Names Pseudo-ainhum; Streeter dysplasia; Amniotic band sequence; Amniotic constriction bands; Constriction band ...
Tight-Binding and Hueckel Models of Molecular Clusters
1990-05-01
Chem. Phys. Lett. 163, 323 (1989); Phys. Rev. Lett. 64, 551 (1990). 16. H. Kupka and K. Jug, Chem. Phys. 130, 23 (1989). 17. Y. Wang , T. F. George...D. M. Lindsay and A. C. Beri, J. Chem. Phys. 86, 3493 (1987). 18. D. M. Lindsay, Y. Wang and T. F. George, J. Chem. Phys. 86, 3500 (1987). 23 Table 1...Department of Chemistry Northwestern University University of California Evanston, IL 60208 Irvine, CA 92717 Professor Frank DiSalvo Professor Roald Hoffmann
Band structure of superdeformed bands in odd-A Hg nuclei
Institute of Scientific and Technical Information of China (English)
陈星渠; 邢正
1997-01-01
Through particle-rotor model, band structure of superdeformed bands in odd-A Hg nuclei is analysed. An overall and excellent agreement between the calculated and observed kinematic and dynamic moments of inertia is obtained. The electromagnetic transition properties of SD bands can be used to identify the configuration with certainty.
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.
DEFF Research Database (Denmark)
Rasmussen, Filip Anselm; Schmidt, Per Simmendefeldt; Winther, Kirsten Trøstrup;
2016-01-01
sampling of the Brillouin zone (BZ) than is necessary for similar three-dimensional solids. Here, we use an analytical expression for the small q limit of the 2D response function to perform the BZ integral over the critical region around q = 0. This drastically reduces the requirements on the q-point mesh...... and implies a significant computational speedup. For example, in the case of monolayer MoS2, convergence of the G0W0 band gap to within similar to 0.1 eV is achieved with 12 x 12 q points rather than the 36 x 36 mesh required with discrete BZ sampling techniques. We perform a critical assessment of the band...
Sizable band gap in organometallic topological insulator
Derakhshan, V.; Ketabi, S. A.
2017-01-01
Based on first principle calculation when Ceperley-Alder and Perdew-Burke-Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin-orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin-orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.
National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...
DEFF Research Database (Denmark)
Andersen, O. Krogh
1975-01-01
and they specify the boundary conditions on a single MT or atomic sphere in the most convenient way. This method is very well suited for self-consistent calculations. The empty-lattice test is applied to the linear-MTO method and the free-electron energy bands are accurately reproduced. Finally, it is shown how......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...
Triaxial superdeformed bands in {sup 86}Zr
Energy Technology Data Exchange (ETDEWEB)
Sarantites, D.G.; LaFosse, D.R.; Devlin, M.; Lerma, F. [Chemistry Department, Washington University, St. Louis, Missouri 63130 (United States); Wood, V.Q.; Saladin, J.X.; Winchell, D.F. [Physics Department, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Baktash, C.; Yu, C. [Physics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Fallon, P.; Lee, I.Y.; Macchiavelli, A.O.; MacLeod, R.W. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Afanasjev, A.V.; Ragnarsson, I. [Department of Mathematical Physics, Lund Institute of Technology, Box 118, S-22100 Lund (Sweden)
1998-01-01
Four new superdeformed bands have been found in the nucleus {sup 86}Zr. The good agreement between experiment and configuration-dependent shell correction calculations suggests that three of the bands have triaxial superdeformed shapes. Such unique features in mass A{approximately}80 superdeformed bands have been predicted, but not observed experimentally until now. A fourth band in {sup 86}Zr is interesting due to a fairly constant and unusually high dynamic moment of inertia. Possible interpretations of this structure are discussed. {copyright} {ital 1998} {ital The American Physical Society}
Asymmetric localization in disordered Landau bands
Energy Technology Data Exchange (ETDEWEB)
Nita, M [Institute of Physics and Technology of Materials, PO Box MG7, Bucharest-Magurele (Romania); Aldea, A [Institute of Physics and Technology of Materials, PO Box MG7, Bucharest-Magurele (Romania); Zittartz, J [Institute of Theoretical Physics, Cologne University, 50937 Cologne (Germany)
2007-06-06
We show that, due to band mixing, the eigenstate localization within the disordered Landau bands gets an asymmetric structure: the degree of localization increases in the lower part of the band and decreases in the upper one. The calculation is performed for a two-dimensional lattice with the Anderson disorder potential and we prove that this effect is related to the upper shift of the extended states within the band and is enhanced by the disorder strength. The asymmetric localization and the energy shift disappear when the interband coupling is switched off.
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
Numerical calculation of aerosol optical properties based on infrared band%红外波段气溶胶粒子光学特性的数值计算
Institute of Scientific and Technical Information of China (English)
刘亚锋; 黄朝军; 娄本浊
2012-01-01
The aerosol is an important ingredient of atmospheric electromagnetic environment. Its optical properties is a key issue in the research of characteristics of laser propagation with infrared remote sensing and laser detector. After the calculation of optical properties of the different shape and component aerosol particles, the numerical result of scattering cross section, absorption cross section and asymmetry factor of aerosol particles was obtained based on 0.71-11 μm waveband with the discrete dipole approximation method, which was in accordance with the particle electromagnetic scattering theory. The result shows that the incident wavelength, reflective index and shape of aerosol particles are principal factors affecting optical properties of aerosol particles. The numerical result of scattering cross section, absorption cross section and asymmetry factor of aerosol particles provides a reference and calculation approach for the research of transfer-characteristics of infrared laser propagating in aerosols.%气溶胶是大气电磁环境中的重要组成部分,气溶胶粒子的光学特性是研究红外遥感、目标探测等激光传输特性的一个关键问题.依据粒子电磁散射理论,利用离散偶极子近似方法对不同形状、不同成分气溶胶粒子的光学特性进行计算,得到气溶胶粒子散射截面、吸收截面及不对称因子等光学特征量在0.71～11 μm波段的数值结果.结果显示:入射光波长、气溶胶粒子折射率及气溶胶粒子形状是影响气溶胶粒子光学特性的主要因素.散射截面、吸收截面及不对称因子等光学特征量的数值结果也为研究气溶胶中红外激光的传输特性提供了参考依据和计算方法.
Structure of negative parity yrast bands in odd mass 125-131Ce nuclei
Indian Academy of Sciences (India)
Arun Bharti; Suram Singh; S K Khosa
2010-04-01
The negative parity yrast bands of neutron-deficient 125-131Ce nuclei are studied by using the projected shell model approach. Energy levels, transition energies and (1)/(2) ratios are calculated and compared with the available experimental data. The calculations reproduce the band-head spins of negative parity yrast bands and indicate the multi-quasiparticle structure for these bands.
Band parameters of phosphorene
DEFF Research Database (Denmark)
Lew Yan Voon, L. C.; Wang, J.; Zhang, Y.;
2015-01-01
Phosphorene is a two-dimensional nanomaterial with a direct band-gap at the Brillouin zone center. In this paper, we present a recently derived effective-mass theory of the band structure in the presence of strain and electric field, based upon group theory. Band parameters for this theory...
Low Power Band to Band Tunnel Transistors
2010-12-15
the E-field and tunneling at the source- pocket junction you form a parasitic NPN + transistor and the injection mechanism of carriers into the...hypothesis that the 1000 ° C, 5s anneal split lead to a very wide pocket and the accidental formation of a NPN + transistor , while the 1000 ° C, 1s anneal...Low Power Band to Band Tunnel Transistors Anupama Bowonder Electrical Engineering and Computer Sciences University of California at Berkeley
Band-Structure of Thallium by the LMTO Method
DEFF Research Database (Denmark)
Holtham, P. M.; Jan, J. P.; Skriver, Hans Lomholt
1977-01-01
The relativistic band structure of thallium has been calculated using the linear muffin-tin orbital (LMTO) method. The positions and extents of the bands were found to follow the Wigner-Seitz rule approximately, and the origin of the dispersion of the bands was established from the canonical s...
Density of States for Warped Energy Bands
Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L.; Fornari, Marco
2016-02-01
Warping of energy bands can affect the density of states (DOS) in ways that can be large or subtle. Despite their potential for significant practical impacts on materials properties, these effects have not been rigorously demonstrated previously. Here we rectify this using an angular effective mass formalism that we have developed. To clarify the often confusing terminology in this field, “band warping” is precisely defined as pertaining to any multivariate energy function E(k) that does not admit a second-order differential at an isolated critical point in k-space, which we clearly distinguish from band non-parabolicity. We further describe band “corrugation” as a qualitative form of band warping that increasingly deviates from being twice differentiable at an isolated critical point. These features affect the density-of-states and other parameters ascribed to band warping in various ways. We demonstrate these effects, providing explicit calculations of DOS and their effective masses for warped energy dispersions originally derived by Kittel and others. Other physical and mathematical examples are provided to demonstrate fundamental distinctions that must be drawn between DOS contributions that originate from band warping and contributions that derive from band non-parabolicity. For some non-degenerate bands in thermoelectric materials, this may have profound consequences of practical interest.
Broad-Band Molecular Polarization in White Dwarfs
Berdyugina, S. V.; Berdyugin, A. V.; Piirola, V.; Shapiro, A.
2007-09-01
We present novel calculations of broad-band polarization due to the molecular Paschen--Back effect in a strong magnetic field. Based on that, we analyze new spectropolarimetric observations of the cool magnetic helium-rich white dwarf G 99-37 which shows strongly polarized molecular bands in its spectrum. Combining the polarimetric observations with our model calculations for the CH bands at 4300 Å, we deduce a magnetic field of 8 MG on this unique magnetic white dwarf.
Electronic Band Structure and Sub-band-gap Absorption of Nitrogen Hyperdoped Silicon.
Zhu, Zhen; Shao, Hezhu; Dong, Xiao; Li, Ning; Ning, Bo-Yuan; Ning, Xi-Jing; Zhao, Li; Zhuang, Jun
2015-05-27
We investigated the atomic geometry, electronic band structure, and optical absorption of nitrogen hyperdoped silicon based on first-principles calculations. The results show that all the paired nitrogen defects we studied do not introduce intermediate band, while most of single nitrogen defects can introduce intermediate band in the gap. Considering the stability of the single defects and the rapid resolidification following the laser melting process in our sample preparation method, we conclude that the substitutional nitrogen defect, whose fraction was tiny and could be neglected before, should have considerable fraction in the hyperdoped silicon and results in the visible sub-band-gap absorption as observed in the experiment. Furthermore, our calculations show that the substitutional nitrogen defect has good stability, which could be one of the reasons why the sub-band-gap absorptance remains almost unchanged after annealing.
One-Dimensional Anisotropic Band Gap Structure
Institute of Scientific and Technical Information of China (English)
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.
Quasiparticle Band Structure of BaS
Institute of Scientific and Technical Information of China (English)
LU Tie-Yu; CHEN De-Yan; HUANG Mei-Chun
2006-01-01
@@ We calculate the band structure of BaS using the local density approximation and the GW approximation (GWA),i.e. in combination of the Green function G and the screened Coulomb interaction W. The Ba 4d states are treated as valence states. We find that BaS is a direct band-gap semiconductor. The result shows that the GWA band gap (Eg-Gw = 3.921 eV) agrees excellently with the experimental result (Eg-EXPT = 3.88 eV or 3.9eV).
Collective Bands in Neutron-Rich 104Mo Nucleus
Institute of Scientific and Technical Information of China (English)
杨利明; 姜卓; 全明吉; J. H. Hamilton; A. V. Ramayya; J. K. Hwang; X. Q. Zhang; B. R. S. Babu; J. Komicki; E. F. Jones; W. C. Ma; 朱胜江; J. D. Cole; R. Aryaeinejad; M. W. Drigert; I. Y. Lee; J. O. Rasmussen; M. A. Stover; G. M. Ter-Akopian; A. V. Daniel; 李科; 朱凌燕; 甘翠云; 萨哈伊; 龙桂鲁; 许瑞清; 张征
2001-01-01
Levels in the neutron-rich 104Mo nucleus have been investigated by observing prompt γ-rays from the spontaneous fission of 252Cf with the Gammasphere detector array. The ground-state band, the one-phonon and the twophonon 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.
The current science of gastric banding: an overview of pressure-volume theory in band adjustments.
Fried, Martin
2008-01-01
Laparoscopic adjustable gastric banding (LAGB) is a safe and effective bariatric operation for the treatment of morbid obesity. Optimized long-term weight loss and reduced complications may be facilitated by development of a standardized, accurate, band-fill measurement methodology for use in postoperative LAGB adjustments. A summary of the primary in vitro, theoretical, and in vivo studies of pressure-volume theory relative to gastric banding was undertaken. LAGBs range in mechanisms of action from low-pressure/high-volume to high-pressure/low-volume. Use of both basic and dynamic pressure data obtained experimentally and clinically with a low-pressure/high-volume (LP/HV) band as a research tool revealed that intra-band pressures remained very low even when the band balloon was filled to its maximum fill volume; in contrast, when a high-pressure/low-volume (HP/LV) band was filled, it exhibited a pressure curve markedly steeper and of greater amplitude than that of the LP/HV band. Theoretical calculations of the differences between the bands in terms of the pressures they exerted on a bolus of food passing through a stoma found that the pressure created by the HP/LV band against the gastric wall was >100% higher than that applied by the LP/HV band; these mathematical results were verified by using invasive manometry in 35 patients undergoing band adjustment. In clinical testing, basic band pressure, band volume, and dynamic pressure data (that demonstrated esophageal motility patterns at the stoma during bolus passage) were gathered and correlated. As identified by intra-band pressure readings, a zone of disruptive peristaltic activity that obstructed bolus passage through the stoma was observed; slightly beneath this zone, it was hypothesized that successful patient adjustments might be carried out. The manometrically delineated measure of mean band pressure sufficient to exert a significant yet not disruptive restriction (i.e., 20 mm Hg; mean volume of 5.4 m
Complex band structure and superlattice electronic states
Schulman, J. N.; McGill, T. C.
1981-04-01
The complex band structures of the bulk materials which constitute the alternating layer (001) semiconductor-semiconductor superlattice are investigated. The complex bands near the center of the Brillouin zone in the [001] direction are studied in detail. The decay lengths of superlattice states whose energies lie in the bulk band gaps of one of the semiconductors are determined from the dispersion curves of these bands for imaginary k-->. This method is applied using a tight-binding band-structure calculation to two superlattices: the AlAs-GaAs superlattice and the CdTe-HgTe superlattice. The decay lengths of AlAs-GaAs superlattice conduction-band minimum states are found to be substantially shorter than those for the CdTe-HgTe superlattice. These differences in the decay of the states in the two superlattices result in differences in the variation of the conduction-band effective masses with the thickness of the AlAs and CdTe layers. The conduction-band effective masses increase more rapidly with AlAs thickness in the AlAs-GaAs superlattice than with CdTe thickness in the CdTe-HgTe superlattice.
Particle-rotor-model calculations in 125I
Indian Academy of Sciences (India)
Hariprakash Sharma; B Sethi; P Banerjee; Ranjana Goswami; R K Bhandari; Jahan Singh
2001-07-01
Recent experimental data on 125I has revealed several interesting structural features. These include the observation of a three quasiparticle band, prolate and oblate deformed bands, signature inversion in the yrast positive-parity band and identiﬁcation of the unfavoured ℎ11/2 band showing very large signature splitting. In the present work, particle-rotor-model calculations have been performed for the ℎ11/2 band, using an axially symmetric deformed Nilsson potential. The calculations reproduce the experimental results well and predict a moderate prolate quadrupole deformation of about 0.2 for the band.
Skirka, Nicholas; Hume, Donald
2007-01-01
This article discusses how to use stretch bands for improving total body fitness and quality of life. A stretch band exercise program offers a versatile and inexpensive option to motivate participants to exercise. The authors suggest practical exercises that can be used in physical education to improve or maintain muscular strength and endurance,…
PIJNACKER, LP; FERWERDA, MA
1995-01-01
Banding techniques were carried out on metaphase chromosomes of zebrafish (Danio rerio) embryos. The karyotypes with the longest chromosomes consist of 12 metacentrics, 26 submetacentrics, and 12 subtelocentrics (2n = 50). All centromeres are C-band positive. Eight chromosomes have a pericentric C-b
Fisher, Kevin; Chang, Chein-I
2009-01-01
Progressive band selection (PBS) reduces spectral redundancy without significant loss of information, thereby reducing hyperspectral image data volume and processing time. Used onboard a spacecraft, it can also reduce image downlink time. PBS prioritizes an image's spectral bands according to priority scores that measure their significance to a specific application. Then it uses one of three methods to select an appropriate number of the most useful bands. Key challenges for PBS include selecting an appropriate criterion to generate band priority scores, and determining how many bands should be retained in the reduced image. The image's Virtual Dimensionality (VD), once computed, is a reasonable estimate of the latter. We describe the major design details of PBS and test PBS in a land classification experiment.
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...
Institute of Scientific and Technical Information of China (English)
蓝奔月; 史海峰
2014-01-01
NaNbO3 is known as a perovskite oxide that exhibits photocatalytic activity for water splitting and the reduction of CO2.Unfortunately,it only absorbs ultraviolet light owing to its wide band gap (Eg~ 3.40 eV).In order to shift its optical absorption from UV region to visible light region,the influ-ences of A site (Ag+)doping and B site (Sb5+,V5+)doping on the electronic structures and optical ab-sorption properties of NaNbO3 have been calculated by first-principle calculations based on density func-tional theory (DFT).As for Ag+doping,the O 2p states are mixed with Ag 4d states so as to move the top of valence band upward.After Sb5+ or V5+ doping,the Nb 4d states are mixed with Sb 5s5p states or V 3 d states,which results in the downward shift of the bottom of conduction band.Based on the cal-culated results,the possible mechanisms for realizing the red shift of absorption edge are proposed, which would be significance of developing doped NaNbO3 photocatalytic materials under visible light.%钙钛矿结构的 NaNbO3具有光催化分解水和降解有机物的性能,但其禁带宽度为3.40 eV,因此仅具有紫外光响应.为了实现其可见光响应,本文通过密度泛函理论计算探讨了 A 位(Ag+)掺杂和 B 位(Sb5+、V5+)掺杂对 NaNbO3的电子结构和光吸收性能的影响.结果表明,掺杂 Ag+后,O 2p轨道和 Ag 4d轨道杂化进而导致价带位置上移.掺杂 Sb5+后,Nb 4d轨道和 Sb 5s5p 轨道杂化,导致导带位置下移.掺杂V5+后,Nb 4d轨道和 V 3d轨道杂化,也导致导带位置下移.基于上述结果,提出了通过 A、B位掺杂 NaN-bO3实现其光吸收红移的机制,本研究对通过掺杂调控 NaNbO3光催化材料的光吸收方面有一定的指导意义.
Iliotibial band friction syndrome.
Lavine, Ronald
2010-07-20
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 iliotibial band friction syndrome; and (4) the rationale behind these methods and the clinical outcome studies that support their efficacy.
Photonic band gap in thin wire metamaterials.
Hock, Kai Meng
2008-03-01
We investigate the band structure of a class of photonic crystals made from only thin wires. Using a different method, we demonstrate that a complete photonic band gap is possible for such materials. Band gap materials normally consist of space filling dielectric or metal, whereas thin wires occupy a very small fraction of the volume. We show that this is related to the large increase in scattering at the Brillouin zone boundary. The method we developed brings together the calculation techniques in three different fields. The first is the calculation of scattering from periodic, tilted antennas, which we improve upon. The second is the standard technique for frequency selective surface design. The third is obtained directly from low energy electron diffraction theory. Good agreements with experiments for left handed materials, negative materials, and frequency selective surfaces are demonstrated.
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The complex band structure for armchair graphene nanoribbons
Institute of Scientific and Technical Information of China (English)
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.
Energy bands and gaps near an impurity
Mihóková, E.; Schulman, L. S.
2016-10-01
It has been suggested that in the neighborhood of a certain kind of defect in a crystal there is a bend in the electronic band. We confirm that this is indeed possible using the Kronig-Penney model. Our calculations also have implications for photonic crystals.
Octupole Vibrations Built on Superdeformed Rotational Bands
Mizutori, S.; Shimizu, Y. R.; Matsuyanagi, K.
1990-04-01
Strength functions for giant octupole resonances built on the superdeformed rotational bands are calculated by means of the RPA based on the cranking model. It is suggested that strongly collective octupole vibrational states appear within a few MeV from the superdeformed yrast line.
Energy Technology Data Exchange (ETDEWEB)
Bouneau, S.; Azaiez, F.; Duprat, J. [IPN, Orsay (France)] [and others
1996-12-31
The study of the superdeformed (SD) {sup 196}Pb nucleus has been revisited using the EUROGAM phase 2 spectrometer. In addition to the known yrast and two lowest excited SD bands, a third excited SD band has been seen. All of the three excited bands were found to decay to the yrast SD band through, presumably, E1 transitions, allowing relative spin and excitation energy assignments. Comparisons with calculations using the random-phase approximation suggest that all three excited bands can be interpreted as octupole vibrational structures.
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.
Band Structure and Fermi-Surface Properties of Ordered beta-Brass
DEFF Research Database (Denmark)
Skriver, Hans Lomholt; Christensen, N. E.
1973-01-01
The band structure of ordered β-brass (β′-CuZn) has been calculated throughout the Brillouin zone by the augmented-plane-wave method. The present band model differs from previous calculations with respect to the position and width of the Cu 3d band. The derived dielectric function ε2(ω) and the p...
Electronic structure of NiO: Correlation and band effects
Energy Technology Data Exchange (ETDEWEB)
Shen, Z. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); List, R.S. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Dessau, D.S.; Wells, B.O. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); Jepsen, O. (Max-Planck-Institute for Solid State Research, D-7000 Stuttgart 80 (Federal Republic of Germany)); Arko, A.J.; Barttlet, R. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Shih, C.K. (Department of Physics, University of Texas, Austin, Texas (USA)); Parmigiani, F. (IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California (USA)); Huang, J.C.; Lindberg, P.A.P. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA))
1991-08-15
We have performed angle-resolved-photoemission experiments and local-density-functional (LDA) band calculations on NiO to study correlation and band effects of this conceptually important compound. Our experimental result suggests a dual nature of the electronic structure of NiO. On the one hand, the LDA band calculation has some relevance to the electronic structure of NiO, and the inclusion of the antiferromagnetic order is essential. For the lower O 2{ital p} bands, the LDA calculation agrees almost perfectly with experimental energy positions and dispersion relations. On the other hand, discrepancies between the experiment and the LDA calculation do exist, especially for the Ni 3{ital d} bands and the O 2{ital p} bands that are heavily mixed with the Ni 3{ital d} bands. It appears that the main discrepancies between the experimental results and the LDA calculation are concentrated in the regions of the insulating gap and the valence-band satellite. In addition to these results, we also report the interesting angle and photon-energy dependence of the satellite emission. The above results show that the angle-resolved-photoemission studies can provide much additional information about the electronic structure of correlated materials like NiO.
Spins of superdeformed rotational bands in Tl isotopes
Energy Technology Data Exchange (ETDEWEB)
Dadwal, Anshul; Mittal, H.M. [Dr. B.R. Ambedkar National Institute of Technology, Jalandhar (India)
2017-01-15
The two-parameter model defined for even-even nuclei viz. soft-rotor formula is used to assign the band-head spin of the 17 rotational bands in Tl isotopes. The least-squares fitting method is employed to obtain the spins of these bands in the A ∝ 190 mass region. The calculated transition energies are found to depend sensitively on the proposed spin. Whenever a correct spin assignment is made, the calculated and experimental transition energies coincide very well. The dynamic moment of inertia is also calculated and its variation with rotational frequency is explored. (orig.)
Spins of superdeformed rotational bands in Tl isotopes
Dadwal, Anshul; Mittal, H. M.
2017-01-01
The two-parameter model defined for even-even nuclei viz. soft-rotor formula is used to assign the band-head spin of the 17 rotational bands in Tl isotopes. The least-squares fitting method is employed to obtain the spins of these bands in the A˜ 190 mass region. The calculated transition energies are found to depend sensitively on the proposed spin. Whenever a correct spin assignment is made, the calculated and experimental transition energies coincide very well. The dynamic moment of inertia is also calculated and its variation with rotational frequency is explored.
Projected shell model study of band structure of 90Nb
Kumar, Amit; Singh, Dhanvir; Gupta, Anuradha; Singh, Suram; Bharti, Arun
2016-05-01
A systematic study of two-quasiparticle bands of the odd-odd 90Nb nucleus is performed using the projected shell model approach. Yrast band with some other bands have been obtained and back-bending in moment of inertia has also been calculated and compared with the available experimental. On comparing the available experimental data, it is found that the treatment with PSM provides a satisfactory explanation of the available data.
Microscopic Study of Superdeformed Rotational Bands in 151Tb
Aouad, N. El; Dobaczewski, J.; Dudek, J.; Li, X.; Luo, W. D.; Molique, H.; Bouguettoucha, A.; Byrski, Th.; Beck, F.; Finck, C.; Kharraja, B.
1996-01-01
Structure of eight superdeformed bands in the nucleus 151Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exist and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systemat...
Gold, A.; Ghazali, A.
1994-06-01
The density of states of cylindrical quantum wires is calculated in the presence of charged impurities located in the center of the wire. A multiple-scattering approach (Klauder's fifth approximation), which represents a self-consistent t-matrix approximation, is used. For small impurity densities and in the weak screening limit the ground-state impurity band and four excited-state impurity bands are obtained within our approach. We find good agreement between the numerically obtained spectral densities with the corresponding analytical spectral densities calculated with the single-impurity wave functions. The merging of impurity bands is studied. For large impurity densities we obtain a band tail. We present an analytical expression for the disorder-induced renormalized band-edge energy in the band-tail regime.
Electronic structure of the valence band of II--VI wide band gap semiconductor interfaces
1996-01-01
In this work we present the electronic band structure for (001)--CdTe interfaces with some other II--VI zinc blende semiconductors. We assume ideal interfaces. We use tight binding Hamiltonians with an orthogonal basis ($s p^3 s^*$). We make use of the well--known Surface Green's Function Matching method to calculate the interface band structure. In our calculation the dominion of the interface is constituted by four atomic layers. We consider here anion--anion interfaces only. We have includ...
Distribution Free Prediction Bands
Lei, Jing
2012-01-01
We study distribution free, nonparametric prediction bands with a special focus on their finite sample behavior. First we investigate and develop different notions of finite sample coverage guarantees. Then we give a new prediction band estimator by combining the idea of "conformal prediction" (Vovk et al. 2009) with nonparametric conditional density estimation. The proposed estimator, called COPS (Conformal Optimized Prediction Set), always has finite sample guarantee in a stronger sense than the original conformal prediction estimator. Under regularity conditions the estimator converges to an oracle band at a minimax optimal rate. A fast approximation algorithm and a data driven method for selecting the bandwidth are developed. The method is illustrated first in simulated data. Then, an application shows that the proposed method gives desirable prediction intervals in an automatic way, as compared to the classical linear regression modeling.
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
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.
Conduction bands and invariant energy gaps in alkali bromides
Boer, P.K. de; Groot, R.A. de
1998-01-01
Electronic structure calculations of the alkali bromides LiBr, NaBr, KBr, RbBr and CsBr are reported. It is shown that the conduction band has primarily bromine character. The size of the band gaps of bromides and alkali halides in general is reinterpreted.
Conduction Band of the Photographic Compound AgCl
Boer, P.K. de; Groot, R.A. de
1999-01-01
Electronic structure calculations on the photographic compound AgCl are reported. It is shown that the conduction band has a large Cl-4s character, contrary to the common picture of the conduction band being derived from Ag-5s states. Possible consequences for the photographic process are discussed.
Conduction Band of the Photographic Compound AgCl
Boer, P.K. de; Groot, R.A. de
1999-01-01
Electronic structure calculations on the photographic compound AgCl are reported. It is shown that the conduction band has a large Cl-4s character, contrary to the common picture of the conduction band being derived from Ag-5s states. Possible consequences for the photographic process are discussed.
Excitation energies of barium oxide bands measured in flames
Hurk, J. van der; Hollander, Tj.; Alkemade, C.T.J.
1975-01-01
Experiments are described that yield additional information about the excitation energy of visible barium oxide bands appearing in flames. Excitation energy differences are derived directly from the ratios of thermal band intensities as a function of temperature and agree with the value calculated f
DeHaas-vanAlphen Effect and LMTO Band-structure of LaSn3
DEFF Research Database (Denmark)
Boulet, R. M.; Jan, J. -P.; Skriver, Hans Lomholt
1982-01-01
Results of de Haas-van Alphen experiments in the intermetallic compound LaSn3 can be explained by a linear muffin-tin orbital band structure calculation without involving the f bands of lanthanum.......Results of de Haas-van Alphen experiments in the intermetallic compound LaSn3 can be explained by a linear muffin-tin orbital band structure calculation without involving the f bands of lanthanum....
Exceptionally large banded spherulites
Lagasse, R. R.
1994-07-01
This article concerns the crystallization of maleic anhydride from a blend containing 2 wt% of poly(acrylonitrile). High speed photography and temperature measurements during the crystallization as well as X-ray diffraction from the blend after crystallization are consistent with a banded spherulitic morphology.
Colloquium: Topological band theory
Bansil, A.; Lin, Hsin; Das, Tanmoy
2016-04-01
The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling direct and sharpened confrontation between theory and experiment. This review begins by discussing underpinnings of the topological band theory, which involve a layer of analysis and interpretation for assessing topological properties of band structures beyond the standard band theory construct. Methods for evaluating topological invariants are delineated, including crystals without inversion symmetry and interacting systems. The extent to which theoretically predicted properties and protections of topological states have been verified experimentally is discussed, including work on topological crystalline insulators, disorder and interaction driven topological insulators (TIs), topological superconductors, Weyl semimetal phases, and topological phase transitions. Successful strategies for new materials discovery process are outlined. A comprehensive survey of currently predicted 2D and 3D topological materials is provided. This includes binary, ternary, and quaternary compounds, transition metal and f -electron materials, Weyl and 3D Dirac semimetals, complex oxides, organometallics, skutterudites, and antiperovskites. Also included is the emerging area of 2D atomically thin films beyond graphene of various elements and their alloys, functional thin films, multilayer systems, and ultrathin films of 3D TIs, all of which hold exciting promise of wide-ranging applications. This Colloquium concludes by giving a perspective on research directions where further work will broadly benefit the topological materials field.
Properties of octupole-vibrational bands in the 160Dy nucleus
Usmanov, P. N.; Solnyshkin, A. A.; Vdovin, A. I.; Salikhbaev, U. S.
2014-11-01
The mixing of octupole-vibrational bands in the 160Dy nucleus is analyzed within a phenomenological model that involves Coriolis coupling. The energies of levels in the bands, the reduced probabilities for E1 transitions from the octupole-vibrational bands to the ground-state and γ bands, and the ratios of the reduced probabilities for these transitions to the neighboring levels of the ground-state band are calculated. Satisfactory agreement with available experimental data is reached.
DUAL BAND MONOPOLE ANTENNA DESIGN
Directory of Open Access Journals (Sweden)
P. Jithu
2013-06-01
Full Text Available The WLAN and Bluetooth applications become popular in mobile devices, integrating GSM and ISM bands operation in one compact antenna, can reduce the size of mobile devices. Recently, lot many investigations are carried out in designing a dual band antennas with operating frequencies in GSM band and in ISM band for mobile devices. Printed monopoles are under this investigation. In this paper, dual-band printed monopoles are presented to operate at GSM band i.e. 900 MHz and ISM band i.e. 2.4 GHz. We intend to observe the antenna characteristics on the network analyzer and verify the theoretical results with the practical ones.
Analysis on Band Gaps of MCM-41 Type of Materials
Institute of Scientific and Technical Information of China (English)
HAN Pei-de; LIANG Jian; XU Bing-she; LIU Xu-guang; PENG Lian-mao
2004-01-01
The concept and analysis method of photonic crystals and band gaps are introduced into one-dimensional(1D) ordered mesoporous materials. MCM-41 type of materials are treated theoretically as photonic crystals. The formation of band gaps is exhibited and confirmed by a calculation of transfer matrix technique. PBG was found around 9-42 nm in soft X-ray region. The photonic band-gap was predicted to be dependent on incident direction, pore size and lattice constant. The mesoporous materials with different pore sizes and different lattice constants have different band-gap widths.
Gutzwiller theory of band magnetism in LaOFeAs
Energy Technology Data Exchange (ETDEWEB)
Schickling, Tobias; Gebhard, Florian [Fachbereich Physik, Philipps Universitaet, D-35037 Marburg (Germany); Buenemann, Joerg [Institut fuer Physik, BTU Cottbus, D-03013 Cottbus (Germany); Boeri, Lilia; Andersen, Ole K. [Max Planck Institute for Solid State Research, D-70569 Stuttgart (Germany); Weber, Werner [Fakultaet Physik, TU Dortmund, D-44221 Dortmund (Germany)
2012-07-01
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.
Serre, J.; Ghazali, A.; Gold, A.
1989-04-01
We have investigated in quantum wells (QW's) and heterostructures (HS's) the modification of the electronic structure near the band edge, which is induced by selective doping. The density of states has been calculated as a function of the relevant parameters, namely, carrier and impurity concentrations (and depletion concentrations for HS's), QW width, and impurity position. Using a multiple-scattering method which includes a finite-range screened potential and impurity concentration to all orders, we have succeeded in obtaining ground-state and excited-state impurity bands (IB's). We observed these bands merging gradually with the lowest conduction subband as the impurity concentration is increased, leading to the formation of a band tail into the energy gap. Other main results obtained for different values of the parameters are the binding energy for a single impurity, the widths and energy shifts of ground- and excited-state IB's, and the contribution of the electron-impurity interaction to the gap shrinkage in the band-tail regime. Our results are compared with experiments and other theories.
Quasiparticle band structure of antiferromagnetic Eu Te
Energy Technology Data Exchange (ETDEWEB)
Mathi Jaya, S.; Nolting, W. [Humboldt-Universitaet zu Berlin, Institut fuer Physik, Lehrstuhl Festkoerpertheorie, Invalidenstrasse 110, D-10115 Berlin (Germany)
1997-11-24
The temperature-dependent electronic quasiparticle spectrum of the antiferromagnetic semiconductor Eu Te is derived by use of a combination of a many-body model procedure with a tight-binding-'linear muffin tin orbital' (TB - LMTO) band structure calculation. The central part is the d-f model for a single band electron ('test electron') being exchange coupled to the anti ferromagnetically ordered localized moments of the Eu ions. The single-electron Bloch energies of the d-f model are taken from a TB-LMTO calculation for paramagnetic Eu Te. The d-f model is evaluated by a recently proposed moment conserving Green function technique to get the temperature-dependent sublattice-quasiparticle band structure (S-QBS) and sublattice-quasiparticle density of states (S-QDOS) of the unoccupied 5 d-6 s energy bands. Unconventional correlation effects and the appearance of characteristic quasiparticles ('magnetic polarons') are worked out in detail. The temperature dependence of the S-QDOS and S-QBS is mainly provoked by the spectral weights of the energy dispersions. Minority- and majority-spin spectra coincide for all temperatures but with different densities of states. Upon cooling from T{sub N} to T = 0 K the lower conduction band edge exhibits a small blue shift of -0.025 eV in accordance with the experiment. Quasiparticle damping manifesting itself in a temperature-dependent broadening of the spectral density peaks arises from spin exchange processes between (5 d-6 s) conduction band electrons and localized 4 f moments. (author)
Configuration interaction effects in rotational bands of superdeformed nuclei
Chasman, R. R.
1993-12-01
A study of rotational bands in superdeformed minima is made within the context of cranking Hamiltonian with pairing. The calculations are carried out using many-body wave functions having good particle number. The wave functions are described in detail. The approach is applied to the strongly populated superdeformed band in 192Hg. It is found that the number projected cranking solutions give too large transition energies in this rotational band starting at moderate angular momenta. This deficiency is alleviated considerably with a configuration interaction calculation.
DUAL MODE WIDEBAND BAND-PASS FILTER WITH NOTCHED BAND FOR COMMUNICATION SYSTEM
Institute of Scientific and Technical Information of China (English)
Wang Hui; Yang Guo; Wu Wen; Ge Sheng
2011-01-01
This paper presents a planar microstrip wideband dual mode Band-Pass Filter (BPF) from 2 GHz to 3.4 GHz with a notched band at 2.62 GHz.The dual mode band-pass filter consists of a ring resonator with two quarter-wavelength open-circuited stubs at φ -90° and φ =0°,respectively.A square perturbation stub has been put at the corner of the ring resonator to increase the narrow stopbands and improve the performance of selectivity.By using a parallel-coupled feed line,a narrow notched band is introduced at the required frequency and its Fractional BandWidth (FBW) is about 5％.The proposed filter has a narrow notched band and a wide pass-band with a sharp cutoff frequency characteristic,the attenuation rate for the sharp cutoff frequency responses is 297.17 dB/GHz (calculated from 1.959 GHz with -34.43 dB to 2.065 GHz with -2.93 dB) and 228.10 dB/GHz (calculated from 3.395 GHz with -2.873 dB to 3.507 GHz with -28.42 dB).This filter has the advantages of good insertion loss in both operating bands and two rejections of greater than 16 dB in the range of 1.59 GHz to 1.99 GHz and 3.49 GHz to 3.98 GHz.Having been presented in this article,the measurement results agree well with the simulation results,which validates our idea.
Diffuse interstellar absorption bands
Institute of Scientific and Technical Information of China (English)
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.
Diffuse interstellar absorption bands
Institute of Scientific and Technical Information of China (English)
无
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 detections 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.
De Michielis, L.; Daǧtekin, N.; Biswas, A.; Lattanzio, L.; Selmi, L.; Luisier, M.; Riel, H.; Ionescu, A. M.
2013-09-01
In this paper, an analytical band-to-band tunneling model is proposed, validated by means of drift-diffusion simulation and comparison with experimental data, implemented in Verilog-A, and finally proven with SPICE simulator through simulation of circuits featuring tunneling diodes. The p-n junction current calculation starts from a non-local Band-to-Band tunneling theory including the electron-phonon interaction and therefore it is particularly suited for indirect semiconductor materials such as silicon- or germanium-based interband tunneling devices.
Band Gap Narrowing in Heavily Doped Silicon.
Gupta, Tapan Kumar
Two analytic models for transport and band gap narrowing in heavily doped (N_{rm D} > 10^{20} cm^ {-3}) silicon have been set up and verified through measurements on n^{+} -p junction devices. The first model is based on calculation of the ratio of the charge present in the emitter of the n^{+} region of the junction to that of the charge present in the absence of band gap shrinkage. Fermi-Dirac statistics are employed and are found to have a significant effect at this doping level. The second model is based on current transport of minority carriers in the n^{+} region. In this model only two parameters need to be known, the diffusion coefficient and the diffusion length for minority carriers, to calculate the band gap narrowing. An empirical relation between band gap narrowing and donor concentration has also been established based on experimental values of diffusion coefficient and mobility. These models have been verified by several different experimental techniques including surface photovoltage, open circuit voltage decay, photoconductivity decay and modulation reflection spectroscopy. The results indicate that, in the impurity range above about 10^{20} cm^{-3}, Fermi-Dirac statistics must be invoked in order to achieve a satisfactory fit with experimental data.
Micromechanics of shear banding
Energy Technology Data Exchange (ETDEWEB)
Gilman, J.J.
1992-08-01
Shear-banding is one of many instabilities observed during the plastic flow of solids. It is a consequence of the dislocation mechanism which makes plastic flow fundamentally inhomogeneous, and is exacerbated by local adiabatic heating. Dislocation lines tend to be clustered on sets of neighboring glide planes because they are heterogeneously generated; especially through the Koehler multiple-cross-glide mechanism. Factors that influence their mobilities also play a role. Strain-hardening decreases the mobilities within shear bands thereby tending to spread (delocalize) them. Strain-softening has the inverse effect. This paper reviews the micro-mechanisms of these phenomena. It will be shown that heat production is also a consequence of the heterogeneous nature of the microscopic flow, and that dislocation dipoles play an important role. They are often not directly observable, but their presence may be inferred from changes in thermal conductivity. It is argued that after deformation at low temperatures dipoles are distributed a la Pareto so there are many more small than large ones. Instability at upper yield point, the shapes of shear-band fronts, and mechanism of heat generation are also considered. It is shown that strain-rate acceleration plays a more important role than strain-rate itself in adiabatic instability.
Institute of Scientific and Technical Information of China (English)
许铭坚; 徐志广; 丘仕标; 何家贤
2011-01-01
二氯-4,5-二氮芴-9-酮合钯(Ⅱ)配合物(PddafoCl2)是一类大环间呈现π-π堆积层状的晶体.其结构中的羰基官能团,可与含氮的亲核试剂伯胺(RNH2)生成含碳氮席夫碱的衍生物.在共轭环间的π-π堆积下其有序的堆积结构可能产生具半导体性质,但对标题体系的席夫碱衍生物的导电性理论研究还未有见相关报道.基于局域密度(LDA)泛函理论,第一原理赝势平面波法,采用Materials Studio 4.0软件中的CASTEP程序包中的LDA/CA-PZ法研究二氯-4,5-二氮芴-9-酮合钯配合物及其席夫碱衍生物(其中R'=-CN、-COOH、-NO2、-CHO、-CH3、-CH2CH3)共7个体系的能带结构,结果表明该系列体系的能隙在(1.082 6～1.622 2)eV之间,Fermi能级上截距在(7.5147～8.4538)electrch s.eV-1之间.与二氯-4,5-二氮芴-9-酮合钯配合物相比,连接吸电子取代基后的席夫碱衍生物,能隙明显缩少,导电性增强,其中以连接氰基的化合物2的能隙最小.构建不同的席夫碱衍生物,配合物呈现不同的导电性.随R'取代基团电负性增强,体系的导电性能增强,这一规律在实际应用中有理论指导和预测作用.二氯-4,5-二氮芴-9-酮合钯(Ⅱ)及它的席夫碱衍生物有望在不同的领域获得广泛的应用.%Dichlorido(4, 5-diazafluoren-9-one-N, N) Palladium(Ⅱ) complex (PddafoCl2) is a macro cyclic crystal with π-π stacking interaction.The structure of carbonyl functional groups could come into the Schiff base formation after reacting to a nitrogen-containing nucleophiles primary amine (RNH2).With the π-π stacking interaction the crystal structure may has the semiconductor properties, but their electric property has few relevant theoretical calculation reports.Dichloride-(4,5-diazafluoren-9-one)-palladium(Ⅱ) complex and its Schiff's base derivatives(R'=-CN, -COOH, -NO2,-CHO, -CH3, -CH2CH3) were calculated to investigate energy band structure by using LDA/CA-PZ of CASTEP method program of
Graphene Nanoribbon Conductance Model in Parabolic Band Structure
Directory of Open Access Journals (Sweden)
Mohammad Taghi Ahmadi
2010-01-01
Full Text Available Many experimental measurements have been done on GNR conductance. In this paper, analytical model of GNR conductance is presented. Moreover, comparison with published data which illustrates good agreement between them is studied. Conductance of GNR as a one-dimensional device channel with parabolic band structures near the charge neutrality point is improved. Based on quantum confinement effect, the conductance of GNR in parabolic part of the band structure, also the temperature-dependent conductance which displays minimum conductance near the charge neutrality point are calculated. Graphene nanoribbon (GNR with parabolic band structure near the minimum band energy terminates Fermi-Dirac integral base method on band structure study. While band structure is parabola, semiconducting GNRs conductance is a function of Fermi-Dirac integral which is based on Maxwell approximation in nondegenerate limit especially for a long channel.
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...
Subcutaneous fascial bands--a qualitative and morphometric analysis.
Directory of Open Access Journals (Sweden)
Weihui Li
Full Text Available BACKGROUND: Although fascial bands within the subcutaneous (SQ layer are commonly seen in ultrasound images, little is known about their functional role, much less their structural characteristics. This study's objective is to describe the morphological features of SQ fascial bands and to systematically evaluate the bands using image analyses tools and morphometric measures. METHODS: In 28 healthy volunteers, ultrasound images were obtained at three body locations: the lateral aspect of the upper arm, medial aspect of the thigh and posterior aspect of lower leg. Using image analytical techniques, the total SQ band area, fascial band number, fascial band thickness, and SQ zone (layer thickness were determined. In addition, the SQ spatial coherence was calculated based on the eigenvalues associated with the largest and smallest eigenvectors of the images. RESULTS: Fascial bands at these sites were contiguous with the dermis and the epimysium forming an interconnected network within the subcutaneous tissue. Subcutaneous blood vessels were also frequently encased by these fascial bands. The total SQ fascial band area was greater at the thigh and calf compared to the arm and was unrelated to SQ layer (zone thickness. The thigh was associated with highest average number of fascial bands while calf was associated with the greatest average fascial band thickness. Across body regions, greater SQ zone thickness was associated with thinner fascial bands. SQ coherence was significantly associated with SQ zone thickness and body location (calf with statistically greater coherence compared to arm. CONCLUSION: Fascial bands are structural bridges that mechanically link the skin, subcutaneous layer, and deeper muscle layers. This cohesive network also encases subcutaneous vessels and may indirectly mediate blood flow. The quantity and morphological characteristics of the SQ fascial band may reflect the composite mechanical forces experienced by the body part.
Bernath, Peter; Carleer, Michel; Fally, Sophie; Jenouvrier, Alain; Vandaele, Ann Carine; Hermans, Christian; Mérienne, Marie-France; Colin, Reginald
1998-11-01
The Wulf bands of oxygen in the 240-290 nm spectral region are caused by collision-induced absorption of the Herzberg III ( A' 3Δu- X3Σ-g) system. These bands had been previously attributed to the oxygen dimer, (O 2) 2. Under atmospheric conditions the Wulf bands are thus the long-wavelength extension of the Herzberg continuum. Absorption of solar radiation by the Wulf bands may be an additional source of NO in the stratosphere.
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.
Density of states in a two-dimensional electron gas: Impurity bands and band tails
Gold, A.; Serre, J.; Ghazali, A.
1988-03-01
We calculate the density of states of a two-dimensional electron gas in the presence of charged impurities within Klauder's best multiple-scattering approach. The silicon metal-oxide-semiconductor (MOS) system with impurities at the interface is studied in detail. The finite extension of the electron wave function into the bulk is included as well as various dependences of the density of states on the electron, the depletion, and the impurity densities. The transition from an impurity band at low impurity concentration to a band tail at high impurity concentration is found to take place at a certain impurity concentration. If the screening parameter of the electron gas is decreased, the impurity band shifts to lower energy. For low impurity density we find excited impurity bands. Our theory at least qualitatively explains conductivity and infrared-absorption experiments on impurity bands in sodium-doped MOS systems and deep band tails in the gap observed for high doping levels in these systems.
LDA+DCA calculations of cuprate superconductors
Kent, Paul; Macridin, Alexandru; Schulthess, Thomas; Krogh Andersen, Ole
2005-03-01
We present calculations of the properties of realistic models of single-layer cuprate superconductors. A multi-band Hubbard model is obtained from downfolded material specific local density approximation (LDA) density functional theory (DFT) calculations. The on-site U is obtained from constrained DFT calculations. The resulting model is solved using the dynamic cluster approximation (DCA) and quantum Monte Carlo, for small clusters. Some of us have previously shown that DCA calculations of the single band Hubbard model, with empirical parameters, reproduce key features of the experimental phase diagram, including the d-wave superconducting region and pseudogap. In the multi-band model, we find a superconducting region, and discuss how the computed transition temperature depends on the downfolded band structure. In model calculations, we test the sensitivity of the transition temperature to changes in the individual hopping terms, including the copper-oxygen and oxygen-oxygen hybridization. Work supported by the Division of Materials Science and Engineering, U.S. Department of Energy, under Contract DE-AC05-00OR22725 with UT-Battelle LLC.
Analysis of compressive failure of layered materials by kink band broadening
DEFF Research Database (Denmark)
Jensen, Henrik Myhre
1999-01-01
Failure by steady state kink band broadening in uni-directional fibre composites or layered materials is analysed. An incremental scheme for calculation of kink band broadening stresses and lock-up conditions in the band for arbitrary material behaviour is presented. The method is illustrated...
Dose banding as an alternative to body surface area-based dosing of chemotherapeutic agents
E. Chatelut (Etienne); M.L. White-Koning (M.); A.H.J. Mathijssen (Ron); F. Puisset (F.); S.D. Baker (Sharyn); A. Sparreboom (Alex)
2012-01-01
textabstractBackground: Dose banding is a recently suggested dosing method that uses predefined ranges (bands) of body surface area (BSA) to calculate each patients dose by using a single BSA-value per band. Thus, drugs with sufficient long-term stability can be prepared in advance. The main advanta
Morphologies of omega band auroras
Sato, Natsuo; Yukimatu, Akira Sessai; Tanaka, Yoshimasa; Hori, Tomoaki
2017-08-01
We examined the morphological signatures of 315 omega band aurora events observed using the Time History of Events and Macroscale Interactions during Substorm ground-based all-sky imager network over a period of 8 years. We find that omega bands can be classified into the following three subtypes: (1) classical (O-type) omega bands, (2) torch or tongue (T-type) omega bands, and (3) combinations of classical and torch or tongue (O/T-type) omega bands. The statistical results show that T-type bands occur the most frequently (45%), followed by O/T-type bands (35%) and O-type bands (18%). We also examined the morphologies of the omega bands during their formation, from the growth period to the declining period through the maximum period. Interestingly, the omega bands are not stable, but rather exhibit dynamic changes in shape, intensity, and motion. They grow from small-scale bumps (seeds) at the poleward boundary of preexisting east-west-aligned auroras, rather than via the rotation or shear motion of preexisting east-west-aligned auroras, and do not exhibit any shear motion during the periods of auroral activity growth. Furthermore, the auroral luminosity is observed to increase during the declining period, and the total time from the start of the growth period to the end of the declining period is found to be about 20 min. Such dynamical signatures may be important in determining the mechanism responsible for omega band formation.
Parsons, Zackary
2017-01-01
The Wide Band Artificial Pulsar (WBAP) is an instrument verification device designed and built by the National Radio Astronomy Observatory (NRAO) in Green Bank, West Virgina. The site currently operates the Green Bank Ultimate Pulsar Processing Instrument (GUPPI) and the Versatile Green Bank Astronomical Spectrometer (VEGAS) digital backends for their radio telescopes. The commissioning and continued support for these sophisticated backends has demonstrated a need for a device capable of producing an accurate artificial pulsar signal. The WBAP is designed to provide a very close approximation to an actual pulsar signal. This presentation is intended to provide an overview of the current hardware and software implementations and to also share the current results from testing using the WBAP.
Relativistic Band Structure and Fermi Surface of PdTe2 by the LMTO Method
DEFF Research Database (Denmark)
Jan, J. P.; Skriver, Hans Lomholt
1977-01-01
The energy bands of the trigonal layer compound PdTe2 have been calculated, using the relativistic linear muffin-tin orbitals method. The bandstructure is separated into three distinct regions with low-lying Te 5s bands, conduction bands formed by Pd 4d and Te 5p states, and high-lying bands formed...... by Pd 5p, Te 6s and Te 5d states. Density of states and joint density of states have been calculated from the bands determined over the appropriate irreducible zone. The Fermi surface consists of two closed sheets in band 11 and band 13, and sheets in band 12 connected to one another by tubes...
Superfluidity in topologically nontrivial flat bands.
Peotta, Sebastiano; Törmä, Päivi
2015-11-20
Topological invariants built from the periodic Bloch functions characterize new phases of matter, such as topological insulators and topological superconductors. The most important topological invariant is the Chern number that explains the quantized conductance of the quantum Hall effect. Here we provide a general result for the superfluid weight Ds of a multiband superconductor that is applicable to topologically nontrivial bands with nonzero Chern number C. We find that the integral over the Brillouin-zone of the quantum metric, an invariant calculated from the Bloch functions, gives the superfluid weight in a flat band, with the bound Ds⩾|C|. Thus, even a flat band can carry finite superfluid current, provided the Chern number is nonzero. As an example, we provide Ds for the time-reversal invariant attractive Harper-Hubbard model that can be experimentally tested in ultracold gases. In general, our results establish that a topologically nontrivial flat band is a promising concept for increasing the critical temperature of the superconducting transition.
High frequency band crossings in ^168Lu.
Roux, D. G.; Li, Y.; Ma, W. C.; Amro, H.; Thompson, J.; Winger, J.; Hagemann, G.; Herskind, B.; Jensen, D.; Sletten, G.; Wilson, J.; Fallon, P.; Diamond, R.; Goergen, A.; Machiavelli, A.; Ward, D.; Hübel, H.; Domscheit, J.
2003-10-01
High spin states in ^168Lu were populated using the ^123Sb(^48Ca,3n) reaction at 203 MeV. The beam was provided by the 88" cyclotron at LBNL, and coincident gamma rays were detected with the Gammasphere spectrometer array. An analysis of the data which had been sorted into three- and four- dimensional histograms confirmed the four previously known (J.H.Ha et al. J. Phys. Soc. Japan 71 (2002) 1663-1671) pairs of signature partner bands and extended them to considerably higher spins (in one case up to a tentative 50 hbar). In addition, a new pair of signature partners, as well as a new doubly decoupled band were found. On the basis of the present data, the configuration of one of the known bands, previously assigned π d_3/2 øtimes ν i_13/2 was reassigned as π d_5/2 øtimes ν i_13/2. High frequency band crossings, beyond the first ν i_13/2 alignment, were observed for the first time. These results will be discussed with reference to Cranking Shell Model calculations.
Theoretical calculation of ozone vibrational infrared intensities
Adler-Golden, S. M.; Langhoff, S. R.; Bauschlicher, C. W., Jr.; Carney, G. D.
1985-01-01
An ab initio dipole moment function for ozone has been computed using the CASSCF (complete active space self-consistent field) method, and forms the basis for a calculation of ozone infrared band intensities. Vibrational wave functions were generated using the variational method with potential energy surfaces derived from experimental force constants. Computed values of the permanent dipole moment, dipole moment derivatives, and infrared band strengths are all found to be in remarkably good agreement with experiment. Intensities are predicted for hot bands for which experimental values are unavailable, and implications for atmospheric ozone spectroscopy are discussed. As the dipole moment matrix element signs are now established for nearly all of the observed bands, further refinement of the dipole moment function is possible.
Band Structure and Optical Properties of Ordered AuCu3
DEFF Research Database (Denmark)
Skriver, Hans Lomholt; Lengkeek, H. P.
1979-01-01
The optical spectra of ordered AuCu3 have been measured at low temperatures by a direct ellipsometric technique. We find several structural elements above the absorption edge as well as in the infrared. The measured spectra are interpreted in terms of the interband absorption calculated from an ab...... 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...
Microscopic theoretical model study of band gap opening in AA-stacked bi-layer graphene
Sahu, Sivabrata; Parashar, S. K. S.; Rout, G. C.
2016-05-01
We address here a tight-binding theoretical model calculation for AA-stacked bi-layer graphene taking into account of a biased potential between two layers to study the density of states and the band dispersion within the total Brillouin zone. We have calculated the electronic Green's function for electron operator corresponding to A and B sub lattices by Zubarev's Green's function technique from which the electronic density of states and the electron band energy dispersion are calculated. The numerically computed density of states and band energy dispersions are investigated by tuning the biased potential to exhibit the band gap by varying the different physical parameters.
Band transport model for discotic liquid crystals
Lever, L. J.; Kelsall, R. W.; Bushby, R. J.
2005-07-01
A theoretical model is presented for charge transport in discotic liquid crystals in which a charge is delocalized over more than one lattice site. As such, charge transport is via a banded conduction process in a narrow bandwidth system and takes place over coherent lengths of a few molecules. The coherent lengths are disrupted by the geometrical disorder of the system and are treated as being terminated by quantum tunnel barriers. The transmission probabilities at these barriers have been calculated as a function of the charge carrier energy. Phononic interactions are also considered and the charge carrier scattering rates are calculated for intermolecular and intramolecular vibrations. The results of the calculations have been used to develop a Monte Carlo simulation of the charge transport model. Simulated data are presented and used to discuss the nature of the tunnel barriers required to reproduce experimental data. We find that the model successfully reproduces experimental time of flight data including temperature dependence.
Self-consistent treatment of v-groove quantum wire band structure in no parabolic approximation
Directory of Open Access Journals (Sweden)
Crnjanski Jasna V.
2004-01-01
Full Text Available The self-consistent no parabolic calculation of a V-groove-quantum-wire (VQWR band structure is presented. A comparison with the parabolic flat-band model of VQWR shows that both, the self-consistency and the nonparabolicity shift sub band edges, in some cases even in the opposite directions. These shifts indicate that for an accurate description of inter sub band absorption, both effects have to be taken into the account.
Energy Bands and Fermi Surface for beta-MgMh and beta-MgTl
DEFF Research Database (Denmark)
Skriver, Hans Lomholt
1977-01-01
The energy bands of ordered β′-MgHg and β′-MgTl have been calculated by the relativistic linear-muffintin-orbital method. We show how the gross features of the energy bands may be estimated from Wigner-Seitz rules. The densities of states are calculated and the heat capacities derived. The Fermi...
DEFF Research Database (Denmark)
Gorczyca, I.; Kamińska, A.; Staszczak, G.;
2010-01-01
The pressure-induced changes in the electronic band structures of In-containing nitride alloys, InxGa1-xN and InxAl1-xN are examined experimentally as well as by ab initio calculations. It is found that the band gap pressure coefficients, dEg/dp, exhibit very large bowing with x, and calculations...
Unfolding the band structure of GaAsBi
Maspero, R.; Sweeney, S. J.; Florescu, Marian
2017-02-01
Typical supercell approaches used to investigate the electronic properties of GaAs(1-x)Bi(x) produce highly accurate, but folded, band structures. Using a highly optimized algorithm, we unfold the band structure to an approximate E≤ft(\\mathbf{k}\\right) relation associated with an effective Brillouin zone. The dispersion relations we generate correlate strongly with experimental results, confirming that a regime of band gap energy greater than the spin-orbit-splitting energy is reached at around 10% bismuth fraction. We also demonstrate the effectiveness of the unfolding algorithm throughout the Brillouin zone (BZ), which is key to enabling transition rate calculations, such as Auger recombination rates. Finally, we show the effect of disorder on the effective masses and identify approximate values for the effective mass of the conduction band and valence bands for bismuth concentrations from 0-12%.
Simulation of radar backscattering from snowpack at X-band and Ku-band
Gay, Michel; Phan, Xuan-Vu; Ferro-Famil, Laurent
2016-04-01
This paper presents a multilayer snowpack electromagnetic backscattering model, based on Dense Media Radiative Transfer (DMRT). This model is capable of simulating the interaction of electromagnetic wave (EMW) at X-band and Ku-band frequencies with multilayer snowpack. The air-snow interface and snow-ground backscattering components are calculated using the Integral Equation Model (IEM) by [1], whereas the volume backscattering component is calculated based on the solution of Vector Radiative Transfer (VRT) equation at order 1. Case study has been carried out using measurement data from NoSREx project [2], which include SnowScat data in X-band and Ku-band, TerraSAR-X acquisitions and snowpack stratigraphic in-situ measurements. The results of model simulations show good agreement with the radar observations, and therefore allow the DMRT model to be used in various applications, such as data assimilation [3]. [1] A.K. Fung and K.S. Chen, "An update on the iem surface backscattering model," Geoscience and Remote Sensing Letters, IEEE, vol. 1, no. 2, pp. 75 - 77, april 2004. [2] J. Lemmetyinen, A. Kontu, J. Pulliainen, A. Wiesmann, C. Werner, T. Nagler, H. Rott, and M. Heidinger, "Technical assistance for the deployment of an x- to ku-band scatterometer during the nosrex ii experiment," Final Report, ESA ESTEC Contract No. 22671/09/NL/JA., 2011. [3] X. V. Phan, L. Ferro-Famil, M. Gay, Y. Durand, M. Dumont, S. Morin, S. Allain, G. D'Urso, and A. Girard, "3d-var multilayer assimilation of x-band sar data into a detailed snowpack model," The Cryosphere Discussions, vol. 7, no. 5, pp. 4881-4912, 2013.
Systematic description of superdeformed bands in the mass-190 region
Energy Technology Data Exchange (ETDEWEB)
Sun, Yang; Guidry, M. [Oak Ridge National Lab., TN (United States)]|[Univ. of Tennessee, Knoxville, TN (United States); Zhang, Jing-ye [Univ. of Tennessee, Knoxville, TN (United States)
1996-12-31
Superdeformed bands for the mass-190 region are described by the Projected Shell Model. Even-even, odd mass and odd-odd nuclei are equally well described. Good agreement with available data for all isotopes studied is obtained. The authors calculation of electromagnetic properties and pairing correlations provides an understanding of the observed gradual increase of dynamical moments of inertia with angular momentum observed in many bands in this mass region.
Band Gap Properties of Magnetoelectroelastic Grid Structures with Initial Stress
Institute of Scientific and Technical Information of China (English)
WANG Yi-Ze; LI Feng-Ming
2012-01-01
The propagation of elastic waves in magnetoelectroelastic grid structures is studied.Band gap properties are presented and the effects of the magnetoelectroelastic coupling and initial stress are considered. Numerical calculations are performed using the plane-wave expansion method.The results show that the band gap width can be tuned by the initial stress.It is hoped that our results will be helpful for designing acoustic filters with magnetoelectroelastic materials and grid structures.
Microscopic Structure of the Superdeformed Rotational Band in (132) Ce
Tanabe, K.; Sugawara-Tanabe, K.
1990-06-01
The self-consistent cranked Hartree-Fock-Bogoliubov calculation with the monopole- and quadrupole-pairing plus quadrupole-quadrupole interactions, predicts that the superdeformed band in (132) Ce becomes yrast for spins I >= 32. The result indicates that many dissociated nucleon pairs contribute to the ``rigidification'' of the superdeformed system, in contrast to the s-band in which the decoupling of nucleon pairs occurs only in specific high-j orbitals.
Unfolding the band structure of non-crystalline photonic band gap materials.
Tsitrin, Samuel; Williamson, Eric Paul; Amoah, Timothy; Nahal, Geev; Chan, Ho Leung; Florescu, Marian; Man, Weining
2015-08-20
Non-crystalline photonic band gap (PBG) materials have received increasing attention, and sizeable PBGs have been reported in quasi-crystalline structures and, more recently, in disordered structures. Band structure calculations for periodic structures produce accurate dispersion relations, which determine group velocities, dispersion, density of states and iso-frequency surfaces, and are used to predict a wide-range of optical phenomena including light propagation, excited-state decay rates, temporal broadening or compression of ultrashort pulses and complex refraction phenomena. However, band calculations for non-periodic structures employ large super-cells of hundreds to thousands building blocks, and provide little useful information other than the PBG central frequency and width. Using stereolithography, we construct cm-scale disordered PBG materials and perform microwave transmission measurements, as well as finite-difference time-domain (FDTD) simulations. The photonic dispersion relations are reconstructed from the measured and simulated phase data. Our results demonstrate the existence of sizeable PBGs in these disordered structures and provide detailed information of the effective band diagrams, dispersion relation, iso-frequency contours, and their angular dependence. Slow light phenomena are also observed in these structures near gap frequencies. This study introduces a powerful tool to investigate photonic properties of non-crystalline structures and provides important effective dispersion information, otherwise difficult to obtain.
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.
Strain modulated band gap of edge passivated armchair graphene nanoribbons
Peng, Xihong
2011-01-01
First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly periodic zigzag variation under strain. For O and OH passivation, the zigzag patterns are significantly shifted by a modified quantum confinement due to the edges. In addition, the band gap of the O-passivated AGNRs experiences a direct-to-indirect transition with sufficient tensile strain (~5%). The indirect gap reduces to zero with further increased strain.
Cluster banding heat source model
Institute of Scientific and Technical Information of China (English)
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.
Iliotibial band Z-lengthening.
Richards, David P; Alan Barber, F; Troop, Randal L
2003-03-01
Iliotibial band friction syndrome (ITBFS) is a common overuse injury reported to afflict 1.6% to 12% of runners. It results from an inflammatory response secondary to excessive friction that occurs between the lateral femoral epicondyle and the iliotibial band. Initial treatments include rest, anti-inflammatory medication, modalities (ice or heat), stretching, physical therapy, and possibly a cortisone injection. In recalcitrant cases of ITBFS, surgery has been advocated. This report describes a surgical technique of Z-lengthening of the iliotibial band in patients presenting with lateral knee pain localized to the iliotibial band at the lateral femoral epicondyle and Gerdy's tubercle who failed all nonoperative efforts.
Scarless platysmaplasty for platysmal bands
Directory of Open Access Journals (Sweden)
Shiffman Melvin
2004-01-01
Full Text Available Transection of plastysmal bands has required a surgical approach that leaves scars and limits patient activities for a period of time. The author has developed a simple method to transect the platysmal bands under local anesthesia without resorting to skin incisions. The transection is performed with the use of a Vicryl ® suture that is inserted through the skin, around the platysmal band, and then out through the original entry point. A back and forth motion of the suture cuts through the band.
DEFF Research Database (Denmark)
Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco
2014-01-01
The bulk band structure of Bi2Te3 has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density functional theory and the one-shot GW approximation within the 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....
High Temperature Spectrum for v3 Band of Carbon Dioxide
Institute of Scientific and Technical Information of China (English)
SONG Xiao-Shu; YANG Xiang-Dong; UO Yun-Dong; WANG Jun; CHENG Xin-Lu; LING-HU Rong Feng
2007-01-01
The total internal partition sums (TIPS) are calculated at the temperature up to 6000 K for 12C16O2. Using the calculated partition functions, we produce the line intensities of v3 band of 12C16O2 at several high temperatures.The results show that the calculated line intensities are in very good agreement with those of HITRAN database at the temperature up to 3000 K, which provides a strong support for the calculations of TIPS and line intensities at high temperature. Then the calculation is extended to further high temperature, and the simulated spectra of v3 band of 12C16O2 at 5000 and 6000 K are reported.
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…
Spectra of {gamma} rays feeding superdeformed bands
Energy Technology Data Exchange (ETDEWEB)
Lauritsen, T.; Khoo, T.L.; Henry, R.G. [and others
1995-08-01
The spectrum of {gamma}rays coincident with SD transitions contains the transitions which populate the SD band. This spectrum can provide information on the feeding mechanism and on the properties (moment of inertia, collectivity) of excited SD states. We used a model we developed to explain the feeding of SD bands, to calculate the spectrum of feeding {gamma}rays. The Monte Carlo simulations take into account the trigger conditions present in our Eurogam experiment. Both experimental and theoretical spectra contain a statistical component and a broad E2 peak (from transitions occurring between excited states in the SD well). There is good resemblance between the measured and calculated spectra although the calculated multiplicity of an E2 bump is low by {approximately}30%. Work is continuing to improve the quality of the fits, which will result in a better understanding of excited SD states. In addition, a model for the last steps, which cool the {gamma} cascade into the SD yrast line, needs to be developed. A strong M1/E2 low-energy component, which we believe is responsible for this cooling, was observed.
Guo, Yuzheng; Robertson, John
2017-09-01
We present a detailed study of the electronic structure of the layered semiconductor InSe. We calculate the band structure of the monolayer and bulk material using density functional theory, hybrid functionals, and G W . The band gap of the monolayer InSe is calculated to be 2.4 eV in screened exchange hybrid functional, close to the experimental photoluminescence gap. The electron affinities and band offsets are calculated for vertical stacked-layer heterostructures, and are found to be suitable for tunnel field effect transistors (TFETs) in combination with WS e2 or similar. The valence-band edge of InSe is calculated to lie 5.2 eV below the vacuum level, similar to that for the closed shell systems HfS e2 or SnS e2 . Hence InSe would be suitable to act as a p -type drain in the TFET. The intrinsic defects are calculated. For Se-rich layers, the Se adatom (interstitial) is found to be the most stable defect, whereas for In-rich layers, the Se vacancy is the most stable for the neutral state. Antisites tend to have energies just above those of vacancies. The Se antisite distorts towards a bond-breaking distortion as in the EL2 center of GaAs. Both substitutional donors and acceptors are calculated to be shallow, and effective dopants. They do not reconstruct to form nondoping configurations as occurs in black phosphorus. Finally, the Schottky barriers of metals on InSe are found to be strongly pinned by metal induced gap states (MIGS) at ˜0.5 eV above the valence-band edge. Any interfacial defects would lead to a stronger pinning at a similar energy. Overall, InSe is an effective semiconductor combining the good features of 2D (lack of dangling bonds, etc.) with the good features of 3D (effective doping), which few others achieve.
The utility of band theory in strongly correlated electron systems.
Zwicknagl, Gertrud
2016-12-01
This article attempts to review how band structure calculations can help to better understand the intriguing behavior of materials with strongly correlated electrons. Prominent examples are heavy-fermion systems whose highly anomalous low-temperature properties result from quantum correlations not captured by standard methods of electronic structure calculations. It is shown how the band approach can be modified to incorporate the typical many-body effects which characterize the low-energy excitations. Examples underlining the predictive power of this ansatz are discussed.
The utility of band theory in strongly correlated electron systems
Zwicknagl, Gertrud
2016-12-01
This article attempts to review how band structure calculations can help to better understand the intriguing behavior of materials with strongly correlated electrons. Prominent examples are heavy-fermion systems whose highly anomalous low-temperature properties result from quantum correlations not captured by standard methods of electronic structure calculations. It is shown how the band approach can be modified to incorporate the typical many-body effects which characterize the low-energy excitations. Examples underlining the predictive power of this ansatz are discussed.
The interpretation of the Wulf absorption band of ozone
Minaev, Boris; Ågren, Hans
1994-01-01
Intensities and energies of the three lowest singlet—triplet transitions of the ozone molecule have been obtained by means of analytic response theory calculations based on multi-configuration wavefunctions. Contrary of the accepted interpretation of a 1A 2←X 1A 1 transition we find that the lowest electronic band in the ozone spectrum, the Wulf band, is due to a singlet—triplet 3A 2←X 1A 1 transition (oscillator strength 6 × 10 -7). The calculations also explain the absence of observable absorption to the lowest a 3B 2 state because of negligible oscillator strength (8 × 10 -10).
Frank-Condon factors for H2O(+) molecular bands
Shefov, N. N.
1983-11-01
The Frank-Condon factors q sub (v' v'') are calculated for the spectra of the H2O(+) molecule by the method of Volkenstein et al. (1972). The results are presented in a table for values of v' from 5 to 17 and of v'' from zero to 4, indicating which bands have been observed either in the laboratory or in comets. It is shown that the photon scattering coefficient of Chamberlain (1978) can be calculated using these data for the (8,0) band; values of about 0.060 for the earth and about 0.17 for Halley's comet (at its 1986 perihelion) are determined.
Valence-band photoemission intensities in thorium dioxide
Energy Technology Data Exchange (ETDEWEB)
Ellis, W.P.; Boring, A.M.; Cox, L.E.; Cowan, R.D.; Arko, A.J. (Los Alamos National Lab., NM (USA)); Allen, J.W. (Michigan Univ., Ann Arbor, MI (USA). Dept. of Physics); Pate, B.B.; Lindau, I. (Stanford Univ., CA (USA). Synchrotron Radiation Lab.)
1989-11-01
Resonant photoemission spectra of the O 2p-derived valence band of insulating ThO{sub 2} are compared to linear muffin-tin orbital (LMTO) density-of-state (DOS) and XPS intensity calculations. At Th 5d core-level threshold energies (85 {le} hv {le} 120 eV), resonance is greatest at the bottom of the O 2p band where calculated p/d hybrid states are greatest; p/f hybrid content is weak by comparison. We conclude that the dominant hybridization is between O 2p states and Th 6d. (author).
A model for shear-band formation and high-explosive initiation in a hydrodynamics code
Energy Technology Data Exchange (ETDEWEB)
Kerrisk, J.F.
1996-03-01
This report describes work in progress to develop a shear band model for MESA-2D. The object of this work is (1) to predict the formation of shear bands and their temperature in high explosive (HE) during a MESA-2D calculation, (2) to then assess whether the HE would initiate, and (3) to allow a detonation wave initiated from a shear band to propagate. This requires developing a model that uses average cell data to estimate the size and temperature of narrow region (generally much narrower than the cell size) that is undergoing shear within the cell. The shear band temperature (rather than the average cell temperature) can be used to calculate the flow stress of the material in the cell or to calculate heat generation from reactive materials. Modifications have been made to MESA-2D to calculate shear band size and temperature, and to initiate HE detonation when conditions warrant. Two models have been used for shear-band size and temperature calculation, one based on an independent estimate of the shear band width and a second based on the temperature distribution around the shear band. Both models have been tested for calculations in which shear band formation occurs in steel. A comparison of the measured and calculated local temperature rise in a shear band has been made. A model for estimating the time to initiation of the HE based on the type of HE and the temperature distribution in a shear band has also been added to MESA-2D. Calculations of conditions needed to initiate HE in projectile-impact tests have been done and compared with experimental data. Further work is d to test the model.
Single Band Helical Antenna in Axial Mode
Directory of Open Access Journals (Sweden)
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
National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...
Long Lake banding project, 1965
US Fish and Wildlife Service, Department of the Interior — This report summarizes the results of a banding project on Long Lake in 1965. The dates at the banding site were July 27th through August 8th. As in the past, the...
Band gap modulation in polythiophene and polypyrrole-based systems
Kaloni, Thaneshwor P.; Schreckenbach, Georg; Freund, Michael S.
2016-11-01
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest is the band gap modulation through substitutions and bilayer formation. Specifically, S has been substituted by Se and Te in polythiophene, leading to polyseleophene and polytellurophene, respectively, and N has been substituted by P and As in polypyrrole. The values obtained of the binding energy suggest that all the systems studied can be realized experimentally. Stacking (bilayer formation) of pure polythiophene, polypyrrole and their derivatives leads to linear suppression of the band gap or HOMO-LUMO gap as a function of the stacking. Mixed bilayers, including one formed from polythiophene on top of polypyrrole, have also been considered. Overall, a wide range of band gaps can be achieved through substitutions and stacking. Hybrid (B3LYP) calculations also suggest the same trend in the band gap as PBE calculations. Trends in the binding energy are similar for both periodic and molecular calculations. In addition, Γ-point phonon calculations were performed in order to check the stability of selected systems.
Parameter-Free Quasiparticle Calculations for YH3
van Gelderen, P.; Bobbert, P. A.; Kelly, P. J.; Brocks, G.
2000-10-01
Electronic structure calculations for YH3 within the local density approximation result in a metallic ground state with the bands at the Fermi energy overlapping by more than 1 eV, whereas a band gap of 2.8 eV is deduced from optical experiments. Here, we report the results of parameter-free GW calculations which predict a fundamental gap of 1 eV. When we take into account electric dipole matrix elements a large optical gap of almost 3 eV is obtained. A combination of photoemission and inverse photoemission spectroscopy could test the prediction of a small fundamental band gap.
Cluster rotational bands in 11B
Directory of Open Access Journals (Sweden)
Danilov A.N.
2016-01-01
Full Text Available Differential cross-sections of 11B+α inelastic scattering at E(α =65 MeV leading to most of the known 11B states at excitation energies up to 14 MeV were measured [1]. The data analysis was done using Modified diffraction model (MDM [2] allowing determining radii of excited states. Radii of the states with excitation energies less than ∼ 7 MeV coincide with the radius of the ground state with an accuracy not less than 0.1 - 0.15 fm. This result is consistent with traditional view on shell structure of low-lying states in 11B. Most of the observed high-energy excited states are distributed among four rotational bands. Moments of inertia of band states are close to the moment of inertia of the Hoyle state of 12C. The calculated radii, related to these bands, are 0.7 - 1.0 fm larger than the radius of the ground state, and are close to the Hoyle state radius. These results are in agreement with existing predictions about various cluster structure of 11B at high excitation energies.
Topological Nonsymmorphic Metals from Band Inversion
Muechler, Lukas; Alexandradinata, A.; Neupert, Titus; Car, Roberto
2016-10-01
We expand the phase diagram of two-dimensional, nonsymmorphic crystals at integer fillings that do not guarantee gaplessness. In addition to the trivial, gapped phase that is expected, we find that band inversion leads to a class of topological, gapless phases. These topological phases are exemplified by the monolayers of M Te2 (M =W ,Mo ) if spin-orbit coupling is neglected. We characterize the Dirac band touching of these topological metals by the Wilson loop of the non-Abelian Berry gauge field. Furthermore, we develop a criterion for the proximity of these topological metals to 2D and 3D Z2 topological insulators when spin-orbit coupling is included; our criterion is based on nonsymmorphic symmetry eigenvalues, and may be used to identify topological materials without inversion symmetry. An additional feature of the Dirac cone in monolayer M Te2 is that it tilts over in a Lifshitz transition to produce electron and hole pockets—a type-II Dirac cone. These pockets, together with the pseudospin structure of the Dirac electrons, suggest a unified, topological explanation for the recently reported, nonsaturating magnetoresistance in WTe2 , as well as its circular dichroism in photoemission. We complement our analysis and first-principles band structure calculations with an ab-initio-derived tight-binding model for the WTe2 monolayer.
Topological Nonsymmorphic Metals from Band Inversion
Directory of Open Access Journals (Sweden)
Lukas Muechler
2016-12-01
Full Text Available We expand the phase diagram of two-dimensional, nonsymmorphic crystals at integer fillings that do not guarantee gaplessness. In addition to the trivial, gapped phase that is expected, we find that band inversion leads to a class of topological, gapless phases. These topological phases are exemplified by the monolayers of MTe_{2} (M=W,Mo if spin-orbit coupling is neglected. We characterize the Dirac band touching of these topological metals by the Wilson loop of the non-Abelian Berry gauge field. Furthermore, we develop a criterion for the proximity of these topological metals to 2D and 3D Z_{2} topological insulators when spin-orbit coupling is included; our criterion is based on nonsymmorphic symmetry eigenvalues, and may be used to identify topological materials without inversion symmetry. An additional feature of the Dirac cone in monolayer MTe_{2} is that it tilts over in a Lifshitz transition to produce electron and hole pockets—a type-II Dirac cone. These pockets, together with the pseudospin structure of the Dirac electrons, suggest a unified, topological explanation for the recently reported, nonsaturating magnetoresistance in WTe_{2}, as well as its circular dichroism in photoemission. We complement our analysis and first-principles band structure calculations with an ab-initio-derived tight-binding model for the WTe_{2} monolayer.
Macroscopic optical response and photonic bands
Perez-Huerta, J S; Mendoza, Bernardo S; Mochan, W Luis
2012-01-01
We develop a formalism for the calculation of the macroscopic dielectric response of composite systems made of particles of one material embedded periodically within a matrix of another material, each of which is characterized by a well defined dielectric function. The nature of these dielectric functions is arbitrary, and could correspond to dielectric or conducting, transparent or opaque, absorptive and dispersive materials. The geometry of the particles and the Bravais lattice of the composite are also arbitrary. Our formalism goes beyond the longwavelenght approximation as it fully incorporates retardation effects. We test our formalism through the study the propagation of electromagnetic waves in 2D photonic crystals made of periodic arrays of cylindrical holes in a dispersionless dielectric host. Our macroscopic theory yields a spatially dispersive macroscopic response which allows the calculation of the full photonic band structure of the system, as well as the characterization of its normal modes, upo...
Population of rotational bands in superheavy nuclei
Directory of Open Access Journals (Sweden)
Antonenko N.V.
2012-02-01
Full Text Available Using the statistical approach, we study the population of ground-state rotational bands of superheavy nuclei produced in the fusion-evaporation reactions 208Pb(48Ca, 2n254No, 206Pb(48Ca, 2n252No, and 204Hg(48Ca, 2n250Fm. We calculate relative intensities of E2-transitions between the rotational states and entry spin distributions of the residual nuclei, evaporation residue cross sections, and excitation functions for these reactions. Fermi-gas model is used for the calculation of level density, and damping of shell effects both with excitation energy and angular momentum is taking into account. The results are in a good agreement with the experiment data.
Complex band structure of topological insulator Bi2Se3
Betancourt, J.; Li, S.; Dang, X.; Burton, J. D.; Tsymbal, E. Y.; Velev, J. P.
2016-10-01
Topological insulators are very interesting from a fundamental point of view, and their unique properties may be useful for electronic and spintronic device applications. From the point of view of applications it is important to understand the decay behavior of carriers injected in the band gap of the topological insulator, which is determined by its complex band structure (CBS). Using first-principles calculations, we investigate the dispersion and symmetry of the complex bands of Bi2Se3 family of three-dimensional topological insulators. We compare the CBS of a band insulator and a topological insulator and follow the CBS evolution in both when the spin-orbit interaction is turned on. We find significant differences in the CBS linked to the topological band structure. In particular, our results demonstrate that the evanescent states in Bi2Se3 are non-trivially complex, i.e. contain both the real and imaginary contributions. This explains quantitatively the oscillatory behavior of the band gap obtained from Bi2Se3 (0 0 0 1) slab calculations.
Exact two-component relativistic energy band theory and application
Energy Technology Data Exchange (ETDEWEB)
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.
Exact two-component relativistic energy band theory and application.
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian
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.
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.
Correlation effects in the valence bands of ferromagnetic semiconductor EuS
Sharma, A; Nolting, W.
2005-01-01
We present a many body analysis of the multi-band Kondo lattice model. The study is then combined with the first principles TB-LMTO band structure calculations, in order to investigate the temperature dependent correlation effects in the 3$\\textit{p}$ valence bands of the ferromagnetic semiconductor EuS. Some of the physical properties of interest like the quasi-particle density of states (Q-DOS), spectral density (SD) and quasi-particle band structure (Q-BS) are calculated and discussed. The...
Theoretical study on the band structure and optical properties of 4H-SiC
Institute of Scientific and Technical Information of China (English)
Xu Peng-Shou; Xie Chang-Kun; Pan Hai-Bin; Xu Fa-Qiang
2004-01-01
We have studied the band structure and optical properties of 4H-SiC by using a full potential linearized augmented plane waves (FPLAPW) method. The density of states (DOS) and band structure are presented. The imaginary part of the dielectric function has been obtained directly from the band structure calculation. With band gap correction, the real part of the dielectric function has been derived from the imaginary part by the Kramers-Kronig (KK) dispersion relationship. The values of reflectivity for normal incidence as a function of photon energy have also been calculated.We found the theoretical results are in good agreement with the experimental data.
Effect of hydrogenation on the band gap of graphene nano-flakes
Energy Technology Data Exchange (ETDEWEB)
Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp; Iyama, Tetsuji; Kawabata, Hiroshi
2014-03-03
The effects of hydrogenation on the band gap of graphene have been investigated by means of density functional theory method. It is generally considered that the band gap increases with increasing coverage of hydrogen atom on the graphene. However, the present study shows that the band gap decreases first with increasing hydrogen coverage and reaches the lowest value at finite coverage (γ = 0.3). Next, the band gap increases to that of insulator with coverage from 0.3 to 1.0. This specific feature of the band gap is reasonably explained by broken symmetry model and the decrease of pi-conjugation. The electronic states of hydrogenated graphene are discussed. - Highlights: • Density functional theory calculations were carried out for hydrogen on graphene • Effects of hydrogenation on the band gap of graphene were examined. • The band gap showed a minimum at a finite coverage. • Mechanism of specific band gap feature was discussed.
Vibrational Spectra and Quantum Calculations of Ethylbenzene
Institute of Scientific and Technical Information of China (English)
Jian Wang; Xue-jun Qiu; Yan-mei Wang; Song Zhang; Bing Zhang
2012-01-01
Normal vibrations of ethylbenzene in the first excited state have been studied using resonant two-photon ionization spectroscopy.The band origin of ethylbenzene of S1←S0 transition appeared at 37586 cm-1.A vibrational spectrum of 2000 cm-1 above the band origin in the first excited state has been obtained.Several chain torsions and normal vibrations are obtained in the spectrum.The energies of the first excited state are calculated by the time-dependent density function theory and configuration interaction singles (CIS) methods with various basis sets.The optimized structures and vibrational frequencies of the S0 and S1 states are calculated using Hartree-Fock and CIS methods with 6-311++G(2d,2p) basis set.The calculated geometric structures in the S0 and S1 states are gauche conformations that the symmetric plane of ethyl group is perpendicular to the ring plane.All the observed spectral bands have been successfully assigned with the help of our calculations.
Microstrip microwave band gap structures
Indian Academy of Sciences (India)
V Subramanian
2008-04-01
Microwave band gap structures exhibit certain stop band characteristics based on the periodicity, impedance contrast and effective refractive index contrast. These structures though formed in one-, two- and three-dimensional periodicity, are huge in size. In this paper, microstrip-based microwave band gap structures are formed by removing the substrate material in a periodic manner. This paper also demonstrates that these structures can serve as a non-destructive characterization tool for materials, a duplexor and frequency selective coupler. The paper presents both experimental results and theoretical simulation based on a commercially available finite element methodology for comparison.
Audio watermarking based on psychoacoustic model and critical band wavelet transform
Institute of Scientific and Technical Information of China (English)
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.
Identical high- K three-quasiparticle rotational bands
Kaur, Harjeet; Singh, Pardeep
2016-12-01
A comprehensive study of high- K three-quasiparticle rotational bands in odd- A nuclei indicates the similarity in γ -ray energies and dynamic moment of inertia Im^{(2)} . The extent of the identicality between the rotational bands is evaluated by using the energy factor method. For nuclei pairs exhibiting identical bands, the average relative change in the dynamic moment of inertia Im^{(2)} is also determined. The identical behaviour shown by these bands is attributed to the interplay of nuclear structure parameters: deformation and the pairing correlations. Also, experimental trend of the I(hbar) vs. hbar ω (MeV) plot for these nuclei pairs is shown to be in agreement with Tilted-Axis Cranking (TAC) model calculations.
Band Structure in the Doubly Magic Nucleus 56Ni
Institute of Scientific and Technical Information of China (English)
DONG Bao-Guo; GUO Hong-Chao
2004-01-01
@@ Band structures near yrast lines of the Z = N doubly magic nucleus 56Ni are investigated with the configurationdependent cranked Nilsson-Strutinsky approach. The observed deformed bands are confirmed as highly deformed and their properties are explained theoretically. The calculated transition quadrupole moments Qt, ～ 1.7 eb at low spin as well as the kinematic and dynamic moments of inertia J1) and J(2) for configurations of interest are found to be generally in good agreement with the observed results. Two terminating states at 20+ and 29- for the two observed bands and other terminations in 56Ni are also predicted. It is found that the configuration-dependent cranked Nilsson-Strutinsky approach is better in the description of nuclear properties and band structures at high spin than other models.
Lasing at the band edges of plasmonic lattices
Schokker, A Hinke
2014-01-01
We report room temperature lasing in two-dimensional diffractive lattices of silver and gold plasmon particle arrays embedded in a dye-doped polymer that acts both as waveguide and gain medium. As compared to conventional dielectric distributed feedback lasers, a central question is how the underlying band structure from which lasing emerges is modified by both the much stronger scattering and the disadvantageous loss of metal. We use spectrally resolved back-focal plane imaging to measure the wavelength- and angle dependence of emission below and above threshold, thereby mapping the band structure. We find that for silver particles, the band structure is strongly modified compared to dielectric reference DFB lasers, since the strong scattering gives large stop gaps. In contrast, gold particles scatter weakly and absorb strongly, so that thresholds are higher, but the band structure is not strongly modified. The experimental findings are supported by finite element and fourier modal method calculations of the...
Band gap scaling laws in group IV nanotubes
Wang, Chongze; Fu, Xiaonan; Guo, Yangyang; Guo, Zhengxiao; Xia, Congxin; Jia, Yu
2017-03-01
By using the first-principles calculations, the band gap properties of nanotubes formed by group IV elements have been investigated systemically. Our results reveal that for armchair nanotubes, the energy gaps at K points in the Brillouin zone decrease as 1/r scaling law with the radii (r) increasing, while they are scaled by ‑1/r 2 + C at Γ points, here, C is a constant. Further studies show that such scaling law of K points is independent of both the chiral vector and the type of elements. Therefore, the band gaps of nanotubes for a given radius can be determined by these scaling laws easily. Interestingly, we also predict the existence of indirect band gap for both germanium and tin nanotubes. Our new findings provide an efficient way to determine the band gaps of group IV element nanotubes by knowing the radii, as well as to facilitate the design of functional nanodevices.
Wide band polarizer with suspended germanium resonant grating
Institute of Scientific and Technical Information of China (English)
Wugang Cao; Jianyong Ma; Changhe Zhou
2012-01-01
An ultra broad band polarizer that operates in the telecommunication wavelength band is proposed.This device,which consists of a single suspended germanium resonant grating layer,is designed using the inverse mathematical method and the rigorous vector diffraction theory.Calculated results indicate that the ultra broad band polarizer exhibits extremely high reflection (R ＞ 99％) for TE polarization light and high transmission (T ＞ 99％) for TM polarization at the wavelength range greater than 300 nm,and it has an extinction ratio of approximately 1 000 at the 1 550-nm central wavelength.The results of the rigorous coupled wave analysis indicate that the extremely wide band property of the TE polarization is caused by the excitation of strong modulation guided modes in the design wavelength range.
Novel band structures in germanene on aluminium nitride substrate
Ren, Miaojuan; Li, Mingming
2017-09-01
Germanene is difficult to grow epitaxially on conventional semiconductor substrates, and to open a sizable band gap is also a hot topic. Using first-principles calculations, we investigate the structural and electronic properties of germanene/aluminium nitride heterobilayers (Ge/AlN HBLs). The results indicate that the Dirac cone with the nearly linear band dispersion of germanene is almost maintained in the band gap of the substrate. Very low effective masses and high carrier mobilities are achieved, and the band gap of germanene can be effectively tuned from 0.004 to 0.46 eV. These results suggest a possible method to design effective field effect transistors that can operate at room temperature.
Nonideal anion displacement, band gap variation, and valence band splitting in Cu-In-Se compounds
Energy Technology Data Exchange (ETDEWEB)
Reena Philip, Rachel [Solid State Physics Laboratory, Department of Physics, Cochin University of Science and Technology, Kochi-682022 Kerala (India)]. E-mail: reenatara@cusat.ac.in; Pradeep, B. [Solid State Physics Laboratory, Department of Physics, Cochin University of Science and Technology, Kochi-682022 Kerala (India)
2005-01-24
Polycrystalline thin films of ternary chalcopyrite CuInSe{sub 2} and defect compounds CuIn{sub 3}Se{sub 5} and CuIn{sub 5}Se{sub 8} are prepared in vacuum by three-source coevaporation method. Structural and optical characterizations of the films are done using X-ray diffraction (XRD), energy-dispersive X-ray analysis (EDAX), and optical absorbance spectra measurements. With variation in the composition of CuInSe{sub 2}, a change over from p-type to n-type conductivity is observed (as noted by the hot probe method). The deformation parameters and the anion displacements are calculated from the X-ray diffraction data, and the cation-anion bond lengths are deduced. The dependence of band gap variation on nonideal anion displacement in the ternary compounds and the effect of Se-p-Cu-d repulsion on band gap are studied. The threefold optical structure observed in the fundamental absorption region of the absorption spectra is analysed to extract the valence band splitting parameters. Hopfields quasi-cubic model adapted for chalcopyrites with tetragonal deformation is used to determine the crystal field splittings and spin orbit splittings, and the linear hybridization model is used to calculate the percentage of d-orbital and p-orbital contribution to hybridization in the compounds under consideration.
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.
Attenuation of the intensity within a superdeformed band
Sargeant, A J; Pato, M P; Takigawa, N; Ueda, M
2002-01-01
The attenuation of the intraband intensity of a superdeformed band, which results from mixing with normally deformed configurations, is calculated using reaction theory. It is found that the sharp increase of the attenuation is mostly due to the tunnelling through a spin dependent barrier and not to the chaotic nature of the normally deformed states.
Modeling the amide I bands of small peptides
Jansen, Thomas la Cour; Dijkstra, Arend G.; Watson, Tim M.; Hirst, Jonathan D.; Knoester, Jasper
2006-01-01
In this paper different floating oscillator models for describing the amide I band of peptides and proteins are compared with density functional theory (DFT) calculations. Models for the variation of the frequency shifts of the oscillators and the nearest-neighbor coupling between them with respect
Hubbard-U band-structure methods
DEFF Research Database (Denmark)
Albers, R.C.; Christensen, Niels Egede; Svane, Axel
2009-01-01
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many-body techniq...
Entanglement entropy of fermionic quadratic band touching model
Chen, Xiao; Cho, Gil Young; Fradkin, Eduardo
2014-03-01
The entanglement entropy has been proven to be a useful tool to diagnose and characterize strongly correlated systems such as topologically ordered phases and some critical points. Motivated by the successes, we study the entanglement entropy (EE) of a fermionic quadratic band touching model in (2 + 1) dimension. This is a fermionic ``spinor'' model with a finite DOS at k=0 and infinitesimal instabilities. The calculation on two-point correlation functions shows that a Dirac fermion model and the quadratic band touching model both have the asymptotically identical behavior in the long distance limit. This implies that EE for the quadratic band touching model also has an area law as the Dirac fermion. This is in contradiction with the expectation that dense fermi systems with a finite DOS should exhibit LlogL violations to the area law of entanglement entropy (L is the length of the boundary of the sub-region) by analogy with the Fermi surface. We performed numerical calculations of entanglement entropies on a torus of the lattice models for the quadratic band touching point and the Dirac fermion to confirm this. The numerical calculation shows that EE for both cases satisfy the area law. We further verify this result by the analytic calculation on the torus geometry. This work was supported in part by the NSF grant DMR-1064319.
Octupole Vibrations Built on Superdeformed Rotational Bands : Progress Letters
Shoujirou, MIZUTORI; Yoshifumi R., SHIMIZU; Kenichi, Matsuyanagi; Department of Physics, Kyushu University; Department of Physics, Kyoto University
1990-01-01
Strength functions for giant octupole resonances built on the superdeformed rotational bands are calculated by means of the RPA based on the cranking model. It is suggested that strongly collective octupole vibrational states appear within a few MeV from the superdeformed yrast line.
Band selection method based on spectrum difference in targets of interest in hyperspectral imagery
Zhang, Xiaohan; Yang, Guang; Yang, Yongbo; Huang, Junhua
2016-10-01
While hyperspectral data shares rich spectrum information, it has numbers of bands with high correlation coefficients, causing great data redundancy. A reasonable band selection is important for subsequent processing. Bands with large amount of information and low correlation should be selected. On this basis, according to the needs of target detection applications, the spectral characteristics of the objects of interest are taken into consideration in this paper, and a new method based on spectrum difference is proposed. Firstly, according to the spectrum differences of targets of interest, a difference matrix which represents the different spectral reflectance of different targets in different bands is structured. By setting a threshold, the bands satisfying the conditions would be left, constituting a subset of bands. Then, the correlation coefficients between bands are calculated and correlation matrix is given. According to the size of the correlation coefficient, the bands can be set into several groups. At last, the conception of normalized variance is used on behalf of the information content of each band. The bands are sorted by the value of its normalized variance. Set needing number of bands, and the optimum band combination solution can be get by these three steps. This method retains the greatest degree of difference between the target of interest and is easy to achieve by computer automatically. Besides, false color image synthesis experiment is carried out using the bands selected by this method as well as other 3 methods to show the performance of method in this paper.
Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems
Energy Technology Data Exchange (ETDEWEB)
Peterman, D.J.
1980-01-01
Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH/sub 2/ and YH/sub 2/ were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good systematic agreement is obtained for several spectral features, the origin of low-energy interband transitions in YH/sub 2/ cannot be explained by these calculated bands. A lattice-size-dependent premature occupation of octahedral sites by hydrogen atoms in the fcc metal lattice is suggested to account for this discrepancy. Various non-self-consistent calculations are used to examine the effect of such a premature occupation. Measurements of the optical absorptivity of LaH/sub x/ with 1.6 < x < 2.9 are presented which, as expected, indicate a more premature occupation of the octahedral sites in the larger LaH/sub 2/ lattice. These experimental results also suggest that, in contrast to recent calculations, LaH/sub 3/ is a small-band-gap semiconductor.
Observation of variable hybridized-band gaps in Eu-intercalated graphene.
Sung, Sijin; Kim, Sooran; Lee, Paengro; Kim, Jingul; Ryu, Mintae; Park, Heemin; Kim, Kyoo; Min, Byung Il; Chung, Jinwook
2017-05-19
We report europium (Eu)-induced changes in the π-band of graphene (G) formed on the 6H-SiC(0001) surface by a combined study of photoemission measurements and density functional theory (DFT) calculations. Our photoemission data reveal that Eu intercalates upon annealing at 120 °C into the region between the graphene and the buffer layer (BL) to form a G/Eu/BL system, where a band gap of 0.29 eV opens at room temperature. This band gap is found to increase further to 0.48 eV upon cooling down to 60 K. Our DFT calculations suggest that the increased band gap originates from the enhanced hybridization of the graphene π-band with the Eu 4f band due to the increased magnetic ordering upon cooling. These Eu atoms continue to intercalate further down below the BL to produce bilayer graphene (G/BL/Eu) upon annealing at 300 °C. The π-band stemming from the BL then exhibits another band gap of 0.37 eV, which appears to be due to the strong hybridization between the π-band of the BL and the Eu 4f band. The Eu-intercalated graphene thus illustrates an example of versatile band gaps formed under different thermal treatments, which may play a critical role for future applications in graphene-based electronics.
Threlfall, John
2002-01-01
Suggests that strategy choice is a misleading characterization of efficient mental calculation and that teaching mental calculation methods as a whole is not conducive to flexibility. Proposes an alternative in which calculation is thought of as an interaction between noticing and knowledge. Presents an associated teaching approach to promote…
Geochemical Calculations Using Spreadsheets.
Dutch, Steven Ian
1991-01-01
Spreadsheets are well suited to many geochemical calculations, especially those that are highly repetitive. Some of the kinds of problems that can be conveniently solved with spreadsheets include elemental abundance calculations, equilibrium abundances in nuclear decay chains, and isochron calculations. (Author/PR)
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…
Directory of Open Access Journals (Sweden)
F. L. Freitas
2016-08-01
Full Text Available We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal AlxGayIn1–x–yN semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.
Energy Technology Data Exchange (ETDEWEB)
Freitas, F. L., E-mail: felipelopesfreitas@gmail.com; Marques, M.; Teles, L. K. [Grupo de Materiais Semicondutores e Nanotecnologia, Instituto Tecnológico de Aeronáutica, 12228-900 São José dos Campos, SP (Brazil)
2016-08-15
We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal Al{sub x}Ga{sub y}In{sub 1–x–y}N semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.
Directory of Open Access Journals (Sweden)
LI Qijun
2016-06-01
Full Text Available Using high accuracy match points extracted between the multi-spectral images that obtained at the same time,a position model of the CCD chips of the ZY-3 multi-spectral camera was proposed. Relative interior orientation relationship parameters were calculated and accurate band-to-band automatic registration of ZY-3 multi-spectral image was achieved based on the position model. The experimental result indicates that the band-to-band automatic registration accuracy of ZY-3 multi-spectral image is better than 0.3 pixels with the proposed method.
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…
Electronic structures of N- and C-doped NiO from first-principles calculations
2010-01-01
The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and C-doped NiO to ascertain if its band gap may be narrowed theoretically. It was found that impurity bands driven by N 2p or C 2p states appear in the band gap of NiO and that some of these locate at the conduction band minimum, which leads to a significant band gap narrowing. Ou...
DFT calculations with the exact functional
Burke, Kieron
2014-03-01
I will discuss several works in which we calculate the exact exchange-correlation functional of density functional theory, mostly using the density-matrix renormalization group method invented by Steve White, our collaborator. We demonstrate that a Mott-Hubard insulator is a band metal. We also perform Kohn-Sham DFT calculations with the exact functional and prove that a simple algoritm always converges. But we find convergence becomes harder as correlations get stronger. An example from transport through molecular wires may also be discussed. Work supported by DOE grant DE-SC008696.
First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications.
Nagoya, A; Asahi, R; Kresse, G
2011-10-12
First-principles calculations of the band offsets between Cu(2)ZnSnS(4) (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.
Single-Band and Dual-Band Infrared Detectors
Ting, David Z. (Inventor); Gunapala, Sarath D. (Inventor); Soibel, Alexander (Inventor); Nguyen, Jean (Inventor); Khoshakhlagh, Arezou (Inventor)
2017-01-01
Bias-switchable dual-band infrared detectors and methods of manufacturing such detectors are provided. The infrared detectors are based on a back-to-back heterojunction diode design, where the detector structure consists of, sequentially, a top contact layer, a unipolar hole barrier layer, an absorber layer, a unipolar electron barrier, a second absorber, a second unipolar hole barrier, and a bottom contact layer. In addition, by substantially reducing the width of one of the absorber layers, a single-band infrared detector can also be formed.
Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating.
Knutson, Jeremy L; Martin, James D; Mitzi, David B
2005-06-27
Structural distortions within the extensive family of organic/inorganic hybrid tin iodide perovskite semiconductors are correlated with their experimental exciton energies and calculated band gaps. The extent of the in- and out-of-plane angular distortion of the SnI4(2-) perovskite sheets is largely determined by the relative charge density and steric requirements of the organic cations. Variation of the in-plane Sn-I-Sn bond angle was demonstrated to have the greatest impact on the tuning of the band gap, and the equatorial Sn-I bond distances have a significant secondary influence. Extended Hückel tight-binding band calculations are employed to decipher the crystal orbital origins of the structural effects that fine-tune the band structure. The calculations suggest that it may be possible to tune the band gap by as much as 1 eV using the templating influence of the organic cation.
Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice
Energy Technology Data Exchange (ETDEWEB)
Wu, Liang-Yu; Chen, Lien-Wen, E-mail: chenlw@mail.ncku.edu.t [Department of Mechanical Engineering, National Cheng Kung University, Tainan 70101, Taiwan (China)
2011-02-02
This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the {Gamma}-X and {Gamma}-X' directions are also presented. The calculated results are compared with the experimental results.
Exchange-correlation energy of a hole gas including valence band coupling
Bobbert, P. A.; Wieldraaijer, H.; van der Weide, R.; Kemerink, M.; Koenraad, P. M.; Wolter, J. H.
1997-08-01
We have calculated an accurate exchange-correlation energy of a hole gas, including the complexities related to the valence band coupling as occurring in semiconductors like GaAs, but excluding the band warping. A parametrization for the dependence on the density and the ratio between light- and heavy-hole masses is given. We apply our results to a hole gas in an AlxGa1-xAs/GaAs/AlxGa1-xAs quantum well and calculate the two-dimensional band structure and the band-gap renormalization. The inclusion of the valence band coupling in the calculation of the exchange-correlation potentials for holes and electrons leads to a much better agreement between theoretical and experimental data than when it is omitted.
Adhesives for fixed orthodontic bands.
Millett, Declan T; Glenny, Anne-Marie; Mattick, Rye Cr; Hickman, Joy; Mandall, Nicky A
2016-10-25
Orthodontic treatment involves using fixed or removable appliances (dental braces) to correct the positions of teeth. It has been shown that the quality of treatment result obtained with fixed appliances is much better than with removable appliances. Fixed appliances are, therefore, favoured by most orthodontists for treatment. The success of a fixed orthodontic appliance depends on the metal attachments (brackets and bands) being attached securely to the teeth so that they do not become loose during treatment. Brackets are usually attached to the front and side teeth, whereas bands (metal rings that go round the teeth) are more commonly used on the back teeth (molars). A number of adhesives are available to attach bands to teeth and it is important to understand which group of adhesives bond most reliably, as well as reducing or preventing dental decay during the treatment period. To evaluate the effectiveness of the adhesives used to attach bands to teeth during fixed appliance treatment, in terms of:(1) how often the bands come off during treatment; and(2) whether they protect the banded teeth against decay during fixed appliance treatment. The following electronic databases were searched: Cochrane Oral Health's Trials Register (searched 2 June 2016), Cochrane Central Register of Controlled Trials (CENTRAL; 2016, Issue 5) in the Cochrane Library (searched 2 June 2016), MEDLINE Ovid (1946 to 2 June 2016) and EMBASE Ovid (1980 to 2 June 2016). We searched ClinicalTrials.gov and the World Health Organization International Clinical Trials Registry Platform for ongoing trials. No restrictions were placed on the language or date of publication when searching the electronic databases. Randomised and controlled clinical trials (RCTs and CCTs) (including split-mouth studies) of adhesives used to attach orthodontic bands to molar teeth were selected. Patients with full arch fixed orthodontic appliance(s) who had bands attached to molars were included. All review authors
Correlations in a Band Insulator
Sentef, Michael; Kunes, Jan; Kampf, Arno P.; Werner, Philipp
2010-03-01
Using DMFT we find a discontinuous band-to-Mott insulator transition upon an increase in the local Coulomb repulsion in a covalent band insulator [1,2], defined as a band insulator with partially filled local orbitals. The corresponding band gap is a hybridization gap arising from a particular pattern of hopping integrals. Similar characteristics apply to materials such as FeSi, FeSb2 or CoTiSb [3], some of which exhibit temperature dependent magnetic and transport properties reminiscent of Kondo insulators. Both charge and spin gaps in the covalent band insulator shrink with increasing Coulomb repulsion. At moderate interaction strengths the gap renormalization is well described by a renormalization factor analogous to the quasiparticle weight in a Fermi liquid. [4pt] [1] M. Sentef, J. Kunes, P. Werner, and A.P. Kampf, Phys. Rev. B 80, 155116 (2009) [0pt] [2] A.P. Kampf, M. Kollar, J. Kunes, M. Sentef, and D. Vollhardt, arXiv:0910.5126
William Band at Yenching University
Hu, Danian
2008-04-01
William Band (1906-1993) has been widely remembered by his American colleagues and students as ``a fine physicist and teacher,'' who taught at Washington State University in Pullman between 1949 and 1971 and authored Introduction to Quantum Statistics (1954) and Introduction to Mathematical Physics (1959). Not many, however, knew much about Band's early career, which was very ``uncommon and eventful.'' Born in England, Band graduated from University of Liverpool in 1927 with an MsSc degree in physics. Instead of pursuing his Ph.D. at Cambridge, he chose to teach physics at Yenching University, a prestigious Christian university in Beijing, China. Arriving in 1929, Band established his career at Yenching, where he taught and researched the theory of relativity and quantum mechanics, pioneered the study on low-temperature superconductivity in China, founded the country's first graduate program in physics, and chaired the Physics Department for 10 years until he fled from Yenching upon hearing of the attack on Pearl Harbor. It took him two years to cross Japanese occupied areas under the escort of the Communist force; he left China in early 1945. This presentation will explore Band's motivation to work in China and his contributions to the Chinese physics research and education.
Mixed state of a dirty two-band superconductor: application to MgB2.
Koshelev, A E; Golubov, A A
2003-05-01
We investigate the vortex state in a two-band superconductor with strong intraband and weak interband electronic scattering rates. Coupled Usadel equations are solved numerically, and the distributions of the pair potentials and local densities of states are calculated for two bands at different values of magnetic fields. The existence of two distinct length scales corresponding to different bands is demonstrated. The results provide qualitative interpretation of recent scanning tunneling microscopy experiments on vortex structure imaging in MgB2.
Tolmachev, V; Perova, T; Moore, R
2005-10-17
A method of photonic band gap extension using mixing of periodic structures with two or more consecutively placed photonic crystals with different lattice constants is proposed. For the design of the structures with maximal photonic band gap extension the gap map imposition method is utilised. Optimal structures have been established and the gap map of photonic band gaps has been calculated at normal incidence of light for both small and large optical contrast and at oblique incidence of light for small optical contrast.
Effects of impurity location on the impurity bands and their spectral densities in quantum wells
Gold, A.; Ghazali, A.; Serre, J.
1989-09-01
The electronic density of states and the spectral density of quantum wells are calculated as functions of the impurity position zi. A multiple-scattering method which accounts for the formation of impurity bands is used. The study of the spectral densities provides us with the behavior of the averaged wave functions of the ground- and excited-state impurity bands in the k space. We demonstrate that our approach can be used to study hybridization effects between different bands.
Structure of dipole bands in doubly odd 102Ag
Singh, V.; Sihotra, S.; Malik, S. S.; Bhat, G. H.; Palit, R.; Sheikh, J. A.; Kumar, S.; Singh, N.; Singh, K.; Goswamy, J.; Sethi, J.; Saha, S.; Trivedi, T.; Mehta, D.
2016-10-01
Excited states in the transitional doubly odd 102Ag nucleus were populated in the 75As(31P,p 3 n ) fusion-evaporation reaction using the 125 MeV incident 31P beam. The subsequent deexcitations were investigated through in-beam γ -ray spectroscopic techniques using the Indian National Gamma Array spectrometer equipped with 21 clover Ge detectors. The level scheme in 102Ag has been established up to excitation energy ˜6.5 MeV and angular momentum 19 ℏ . The earlier reported level scheme is considerably extended and modified to result in a pair of nearly degenerate negative-parity dipole bands. Lifetime measurements for the states of these two dipole bands have been performed by using the Doppler-shift attenuation method. The two nearly degenerate bands exhibit different features with regard to kinetic moment of inertia, and the reduced transition probabilities B (M 1 ) and B (E 2 ) , which do not favor these to be chiral partners. These bands are discussed in the framework of the hybrid version of tilted-axis cranking (tac) model calculations and assigned the π g9 /2⊗ν h11 /2 and π g9 /2⊗ν h11 /2(d5/2/g7 /2) 2 configurations. The tac model calculations are extended to the nearly degenerate bands observed in the heavier doubly odd Ag-108104 isotopes.
Band structure of absorptive two-dimensional photonic crystals
van der Lem, Han; Tip, Adriaan; Moroz, Alexander
2003-06-01
The band structure for an absorptive two-dimensional photonic crystal made from cylinders consisting of a Drude material is calculated. Absorption causes the spectrum to become complex and form islands in the negative complex half-plane. The boundaries of these islands are not always formed by the eigenvalues calculated for Bloch vectors on the characteristic path, and we find a hole in the spectrum. For realistic parameter values, the real part of the spectrum is hardly influenced by absorption, typically less than 0.25%. The employed method uses a Korringa-Kohn-Rostoker procedure together with analytical continuation. This results in an efficient approach that allows these band-structure calculations to be done on a Pentium III personal computer.
Energy Technology Data Exchange (ETDEWEB)
Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment
1998-03-01
In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)
Directory of Open Access Journals (Sweden)
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.
Comparing C- and L-band SAR images for sea ice motion estimation
Lehtiranta, J.; Siiriä, S.; Karvonen, J.
2015-02-01
Pairs of consecutive C-band synthetic-aperture radar (SAR) images are routinely used for sea ice motion estimation. The L-band radar has a fundamentally different character, as its longer wavelength penetrates deeper into sea ice. L-band SAR provides information on the seasonal sea ice inner structure in addition to the surface roughness that dominates C-band images. This is especially useful in the Baltic Sea, which lacks multiyear ice and icebergs, known to be confusing targets for L-band sea ice classification. In this work, L-band SAR images are investigated for sea ice motion estimation using the well-established maximal cross-correlation (MCC) approach. This work provides the first comparison of L-band and C-band SAR images for the purpose of motion estimation. The cross-correlation calculations are hardware accelerated using new OpenCL-based source code, which is made available through the author's web site. It is found that L-band images are preferable for motion estimation over C-band images. It is also shown that motion estimation is possible between a C-band and an L-band image using the maximal cross-correlation technique.
2015-03-20
successfully to realise the full applications of graphene? What is the current status of the graphene based devices or Electronics ? How the graphene...gap value has increased to 1.5eV. It is reflected in the density of states (Fig.20c). The nitrogen atoms are at a distance of 5Ȧ. And there is a...completely modified.The calculation of surface doping of graphene with S is repeated with 96 atom simulation cell. The band gap value is 0.7 eV. The value of
Model of the Interplay of Band J-T Effect with Magnetic Order Mediated by Exchange Interaction
Reddy, G. Gangadhar; Ramakanth, A.; Ghatak, S. K.; Behera, S. N.; Nolting, W.; Rao, T. Venkatappa
2006-01-01
A model calculation is presented with the aim to study the interplay between magnetic and structural transitions. The model consists of an orbitally doubly degenerate conduction band and a periodic array of local moments. The band electrons interact with the local spins via the s-f interaction. The interaction of the band electrons with phonons is introduced by including band Jahn-Teller (J-T) interaction. The model Hamiltonian, including the above terms, is solved for the single particle Gre...
Analysis of Gas Radiative Transfer Using Box Model and Its Comparison with Gray Band Approximation
Institute of Scientific and Technical Information of China (English)
Yuying Liu; Xinxin Zhang
2003-01-01
On the basis of a wide range survey of various models or treatment methods for the calculation of radiative properties of gases, box model, which is similar to the gray band approximation of spectral band model, was applied to evaluate the gas properties in this paper. In order to compare the accuracy of box model with that of gray band approximation of spectral band models, a typical one-dimensional gas radiation problem was analyzed using discrete ordinate method. Comparing with the widely used gray band approximation of narrow band model or exponential wide band model, box model can well evaluate the radiation source term of the radiative problem.It also has the advantages of simplicity and easy to code, so it is practicable and useful for some complex engineering problems.
Acoustic band gaps due to diffraction modes in two-dimensional phononic crystals
Kang, Hwi Suk; Lee, Kang Il; Yoon, Suk Wang
2017-06-01
In this study, we experimentally and theoretically investigated acoustic band gap control with diffraction modes in two-dimensional (2D) phononic crystals (PCs) consisting of periodic arrays of stainless steel (SS) rods immersed in water. We could classify the acoustic band gaps into two types with diffraction modes in the reflection region, and control the center frequencies of the band gaps by varying the vertical lattice constants. Pressure transmission coefficients and acoustic pressure fields were calculated using the finite element method (FEM), to classify and control the acoustic band gaps. As the vertical lattice constants were varied, the center frequencies of the band gaps, where only normal reflection occurred, were almost constant while those of the band gaps, where additional reflected waves with different propagation directions occurred, decreased with increasing the vertical lattice constants. This work can be used to manipulate acoustic band gap adding, splitting, and shifting.
Multicolor emission from intermediate band semiconductor ZnO1‑xSex
Welna, M.; Baranowski, M.; Linhart, W. M.; Kudrawiec, R.; Yu, K. M.; Mayer, M.; Walukiewicz, W.
2017-03-01
Photoluminescence and photomodulated reflectivity measurements of ZnOSe alloys are used to demonstrate a splitting of the valence band due to the band anticrossing interaction between localized Se states and the extended valence band states of the host ZnO matrix. A strong multiband emission associated with optical transitions from the conduction band to lower E‑ and upper E+ valence subbands has been observed at room temperature. The composition dependence of the optical transition energies is well explained by the electronic band structure calculated using the kp method combined with the band anticrossing model. The observation of the multiband emission is possible because of relatively long recombination lifetimes. Longer than 1 ns lifetimes for holes photoexcited to the lower valence subband offer a potential of using the alloy as an intermediate band semiconductor for solar power conversion applications.
Search for superdeformed bands in {sup 154}Dy
Energy Technology Data Exchange (ETDEWEB)
Nisius, D.; Janssens, R.V.F.; Khoo, T.L. [and others
1995-08-01
The island of superdeformation in the vicinity of the doubly magic {sup 152}Dy yrast superdeformed (SD) band is thought to be well understood in the framework of cranked mean field calculations. In particular, the calculations suggested that in {sup 154}Dy there should be no yrast or near yrast SD minimum in the 40-60 h spin range, where SD bands in this mass region are thought to be {sup 153}Dy nucleus, it is populated. However, with the presence of five SD bands in the neighboring necessary to ascertain if the addition of one single neutron diminishes the importance of shell effects to the extent that superdeformation can no longer be sustained. In an experiment utilizing the increased resolving power of the early implementation phase of Gammasphere, the reaction {sup 122}Sn({sup 36}S,4n) at 165 MeV was employed to populate high spin states in {sup 154}Dy. In a four-day run with 36 detectors, over one billion triple and higher fold coincidence events were recorded. One new SD band was identified and was assigned to {sup 154}Dy. From comparisons with the Im{sup (2)} moments of inertia of the SD bands in {sup 152}Dy and {sup 153}Dy, a configuration based on (514)9/2{sup 2} neutrons coupled to the {sup 152}Dy SD core was proposed. One unexpected and as yet unexplained feature of this new SD band is that the transition energies are almost identical to those of an excited SD band in {sup 153}Dy. It is also worth noting that the feeding of the yrast states is similar to that achieved by the deexcitation from the ensemble of all entry states in the reaction. This observation emphasizes the statistical nature of the decay-out process. A paper reporting these results was accepted for publication.
Spins of superdeformed band in {sup 192}Hg
Energy Technology Data Exchange (ETDEWEB)
Lauritsen, T.; Khoo, T.L.; Henry, R.G. [and others
1995-08-01
Determination of the spins of SD states is the most important challenge in the study of superdeformation. Knowledge of the spin will provide crucial information on SD bands, in particular on the fascinating phenomenon of bands with identical energies and moments of inertia. Angular distribution coefficients of the {gamma}rays decaying out of the {sup 192}Hg SD band were determined using Eurogam data. These coefficients, as well as the spectral shape and multiplicity of the spectrum, are compared with the results of calculations, thereby providing a check on these calculations. From the measured decay multiplicity and the calculated average spin removed per photon (0.3 h), we deduce the average spin {bar I}{sub decay} removed by the {gamma} rays connecting SD and normal states. The spin I{sub SD} of the SD band from which the decay occurs is given by I{sub SD} = {bar I} decay + {bar I} ND, where {bar I} ND is the average spin removed by the normal yrast states. The state from which the major decay out of the SD band occurs is found to have spin 9.5 {plus_minus} 0.8 h. Since angular momentum is (quantized), this leads to a spin assignment of 9 or 10 h. The latter value is favored since the yrast band in the SD well must have only even spin values. This constitutes the first deduction of spin from data in the mass 150 and 190 regions. The spin of 10 h agrees with the spin which is inferred from a model, using the observed moment of inertia (Im){sup (2)}{omega}.
Composition dependent band offsets of ZnO and its ternary alloys.
Yin, Haitao; Chen, Junli; Wang, Yin; Wang, Jian; Guo, Hong
2017-01-30
We report the calculated fundamental band gaps of wurtzite ternary alloys Zn1-xMxO (M = Mg, Cd) and the band offsets of the ZnO/Zn1-xMxO heterojunctions, these II-VI materials are important for electronics and optoelectronics. Our calculation is based on density functional theory within the linear muffin-tin orbital (LMTO) approach where the modified Becke-Johnson (MBJ) semi-local exchange is used to accurately produce the band gaps, and the coherent potential approximation (CPA) is applied to deal with configurational average for the ternary alloys. The combined LMTO-MBJ-CPA approach allows one to simultaneously determine both the conduction band and valence band offsets of the heterojunctions. The calculated band gap data of the ZnO alloys scale as Eg = 3.35 + 2.33x and Eg = 3.36 - 2.33x + 1.77x(2) for Zn1-xMgxO and Zn1-xCdxO, respectively, where x being the impurity concentration. These scaling as well as the composition dependent band offsets are quantitatively compared to the available experimental data. The capability of predicting the band parameters and band alignments of ZnO and its ternary alloys with the LMTO-CPA-MBJ approach indicate the promising application of this method in the design of emerging electronics and optoelectronics.
Acoustic band pinning in the phononic crystal plates of anti-symmetric structure
Institute of Scientific and Technical Information of China (English)
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.
Relaxation and cross section effects in valence band photoemission spectroscopy
Energy Technology Data Exchange (ETDEWEB)
McFeely, F.R.
1976-09-01
Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h ..omega.. less than or equal 175 is discussed.
Nontrivial topological states on a Möbius band
Beugeling, W.; Quelle, A.; Morais Smith, C.
2014-06-01
In the field of topological insulators, the topological properties of quantum states in samples with simple geometries, such as a cylinder or a ribbon, have been classified and understood during the past decade. Here we extend these studies to a Möbius band and argue that its lack of orientability prevents a smooth global definition of parity-odd quantities such as pseudovectors. In particular, the Chern number, the topological invariant for the quantum Hall effect, lies in this class. The definition of spin on the Möbius band translates into the idea of the orientable double cover, an analogy used to explain the possibility of having the quantum spin Hall effect on the Möbius band. We also provide symmetry arguments to show the possible lattice structures and Hamiltonian terms for which topological states may exist in a Möbius band, and we locate our systems in the classification of topological states. Then, we propose a method to calculate Möbius dispersions from those of the cylinder, and we show the results for a honeycomb and a kagome Möbius band with different types of edge termination. Although the quantum spin Hall effect may occur in these systems when intrinsic spin-orbit coupling is present, the quantum Hall effect is more intricate and requires the presence of a domain wall in the sample. We propose an experimental setup which could allow for the realization of the elusive quantum Hall effect in a Möbius band.
Holographic Multi-Band Superconductor
Huang, Ching-Yu; Maity, Debaprasad
2011-01-01
We propose a gravity dual for the holographic superconductor with multi-band carriers. Moreover, the currents of these carriers are unified under a global non-Abelian symmetry, which is dual to the bulk non-Abelian gauge symmetry. We study the phase diagram of our model, and find it qualitatively agrees with the one for the realistic 2-band superconductor, such as MgB2. We also evaluate the holographic conductivities and find the expected mean-field like behaviors in some cases. However, for a wide range of the parameter space, we also find the non-mean-field like behavior with negative conductivities.
Analysis of superdeformed rotational bands
Lalazissis, G. A.; Hara, K.
1998-07-01
Available experimental data for the ΔI=2 transition energies in superdeformed bands are analyzed by using an extended one-point formula. The existence of deviations from the smooth behavior is confirmed in many bands. However, we stress that one cannot necessarily speak about regular staggering patterns as they are mostly irregular. We present a simulation of the experimental data in terms of a simple model, which suggests that the irregularities may stem from the presence of irregular kinks in the rotational spectrum. However, at present, where such kinks may come from is an open question.
P. Kutin; Vagner, P.
2006-01-01
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 ...
Mixed State of a Dirty Two-Band Superconductor: Application to MgB2
Koshelev, A.E.; Golubov, A.A.
2003-01-01
We investigate the vortex state in a two-band superconductor with strong intraband and weak interband electronic scattering rates. Coupled Usadel equations are solved numerically, and the distributions of the pair potentials and local densities of states are calculated for two bands at different val
Gorelik, V. S.; Voinov, Yu. P.; Shchavlev, V. V.; Bi, Dongxue; Shang, Guo Liang; Fei, Guang Tao
2016-12-01
Mesoporous one-dimensional photonic crystals based on aluminum oxide have been synthesized by electrochemical etching method. Reflection spectra of the obtained mesoporous samples in a wide spectral range that covers several band gaps are presented. Microscopic parameters of photonic crystals are calculated and corresponding reflection spectra for the first six band gaps are presented.
Pressure variation of the valence band width in Ge: A self-consistent GW study
DEFF Research Database (Denmark)
Modak, Paritosh; Svane, Axel; Christensen, Niels Egede
2009-01-01
. 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 diamond Ge...
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
Theoretical study of relative width of photonic band gap for the 3-D dielectric structure
Indian Academy of Sciences (India)
G K Johri; Akhilesh Tiwari; Saumya Saxena; Rajesh Sharma; Kuldeep Srivastava; Manoj Johri
2002-03-01
Calculations for the relative width (/0) as a function of refractive index and relative radius of the photonic band gap for the fcc closed packed 3-D dielectric microstructure are reported and comparison of experimental observations and theoretical predictions are given. This work is useful for the understanding of photonic crystals and occurrence of the photonic band gap.
The upper critical field in two-band layered superconductors
Institute of Scientific and Technical Information of China (English)
Liu Min-Xia; Gan Zi-Zhao
2007-01-01
The upper critical field of clean MgB2 is investigated using the two-band layered Ginzburg-Landau (GL) theory.The calculated results are fitted to the experimental data of clean MgB2 crystal very well in a broad temperature range.Based on the GL theory for clean superconductors,a phenomenOlogical theory for dirty superconductor is proposed.Selecting appropriate parameters,two-band layered GL theory is successfully applied to the crystal of Mg(B1-xCx)2 and the neutron irradiation samples of MgB2.
Microstructure evolution mechanism in adiabatic shear band in TA2
Institute of Scientific and Technical Information of China (English)
杨扬; 熊俊; 杨续跃
2004-01-01
The micro structure evolution mechanism in adiabatic shear band in commercial pure titanium (TA2) at high strain rates(γ≈105 - 106/s) were studied. The nanosized recrystallized grains (about 50 nm in diameter) within the center of adiabatic shear band (ASB) were observed by means of transmission electronic microscope (TEM). A Rotational Dynamic Recrystallization (RDR) mechanism can explain the microstructure evolution (i. e. nanosized grains were formed within 5 - 10μs) in ASB. Kinetics calculations indicate that the recrystallized small grains are formed during the deformation and don't undergo significant growth by grain boundary migration after deformation.
Photonic crystal digital alloys and their band structure properties.
Lee, Jeongkug; Kim, Dong-Uk; Jeon, Heonsu
2011-09-26
We investigated semi-disordered photonic crystals (PCs), digital alloys, and made thorough comparisons with their counterparts, random alloys. A set of diamond lattice PC digital alloys operating in a microwave regime were prepared by alternately stacking two kinds of sub-PC systems composed of alumina and silica spheres of the same size. Measured transmission spectra as well as calculated band structures revealed that when the digital alloy period is short, band-gaps of the digital alloys are practically the same as those of the random alloys. This study indicates that the concept of digital alloys holds for photons in PCs as well.
Absolute band gaps in two-dimensional graphite photonic crystal
Institute of Scientific and Technical Information of China (English)
Gaoxin Qiu(仇高新); Fanglei Lin(林芳蕾); Hua Wang(王华); Yongping Li(李永平)
2003-01-01
The off-plane propagation of electromagnetic (EM) waves in a two-dimensional (2D) graphite photoniccrystal structure was studied using transfer matrix method. Transmission spectra calculations indicatethat such a 2D structure has a common band gap from 0.202 to 0.2035 c/a for both H and E polarizationsand for all off-plane angles form 0° up to 90°. The presence of such an absolute band gap implies that 2Dgraphite photonic crystal, which is much easier and more feasible to fabricate, can exhibit some propertiesof a three-dimensional (3D) photonic crystal.
Wide band gap carbon allotropes: Inspired by zeolite-nets
Wei, Zhi-Jing; Zhao, Hui-Yan; Wang, Jing; Liu, Ying
2016-10-01
Based on the topologies proposed for zeolites, six metastable semiconductor carbon allotropes with band gaps of 2.72-3.89 eV are predicted using ab initio density functional calculations. The hardnesses of these allotropes are about 90%-94% that of diamond, indicating that they may be superhard materials. We also present simulated X-ray diffraction spectra of these new carbon allotropes to provide a basis for possible experimental observations and synthesis. These new carbon structures with a range of band gaps and with hardnesses comparable to diamond could be potential targets for the synthesis of hard and transparent materials.
Photonic band gap of 2D complex lattice photonic crystal
Institute of Scientific and Technical Information of China (English)
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%.
DEFF Research Database (Denmark)
Bahr, Patrick; Hutton, Graham
2015-01-01
In this article, we present a new approach to the problem of calculating compilers. In particular, we develop a simple but general technique that allows us to derive correct compilers from high-level semantics by systematic calculation, with all details of the implementation of the compilers...... falling naturally out of the calculation process. Our approach is based upon the use of standard equational reasoning techniques, and has been applied to calculate compilers for a wide range of language features and their combination, including arithmetic expressions, exceptions, state, various forms...
Radar Signature Calculation Facility
Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...
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
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,...
Electromagnetic transitions in multiple chiral doublet bands
Jia, Hui; Wang, Shou-Yu; Wang, Shuo; Liu, Chen
2016-01-01
Multiple chiral doublet bands (M$\\chi$D) in the $80$, 130 and $190$ mass regions are studied by the model of $\\gamma$=90$^{\\circ}$ triaxial rotor coupled with identical symmetric proton-neutron configurations. By selecting the suitable basis, the calculated wave functions are explicitly exhibited to be symmetric under the operator $\\hat{A}$, which is defined as rotation by $90^{\\circ}$ about 3-axis with the exchange of valance proton and neutron. We found that both $M1$ and $E2$ transitions are allowed between the levels with different values of $A$, while are forbidden between the levels with same values of $A$. Such a selection rule holds true for M$\\chi$D in different mass regions.
Band gap opening in graphene: a short theoretical study
Sahu, Sivabrata; Rout, G. C.
2017-03-01
Graphene, being a gapless semiconductor, cannot be used in pristine form for nano-electronic applications. Therefore, it is essential to generate a finite gap in the energy dispersion at Dirac point. We present here the tight-binding model Hamiltonian taking into account of various interactions for tuning band gap in graphene. The model Hamiltonian describes the hopping of the π-electrons up to third nearest-neighbours, substrate effects, Coulomb interaction at two sub-lattices, electron-phonon interaction in graphene-on-substrates and high phonon frequency vibrations, besides the bi-layer graphene. We have solved the Hamiltonian using Zubarev's double time single particle Green's function technique. The quasi-particle energies, electron band dispersions, the expression for effective band gap and the density of states (DOS) are calculated numerically. The results are discussed by varying different model parameters of the system. It is observed that the electron DOS and band dispersion exhibit linear energy dependence near Dirac point for nearest-neighbour hopping integral. However, the second and third nearest-neighbour hoppings provide asymmetry in DOS. The band dispersions exhibit wider band gaps with stronger substrate effect. The modified gap in graphene-on-substrate attains its maximum value for Coulomb interaction energy U_{C} = 1.7 t1 . The critical Coulomb interaction is enhanced to U_{C} = 2.5 t1 to produce maximum band gap in the presence of electron-phonon interaction and phonon vibration. The bi-layer graphene exhibits Mexican hat type band gap near Dirac point for transverse gating potential. The other conclusions for the present work are described in the text.
Familial band-shaped keratopathy.
Ticho, U; Lahav, M; Ivry, M
1979-01-01
A brother and sister out of a consanguinous family of four siblings are presented as prototypes of primary band-shaped keratopathy. The disease manifested sever progressive changes of secondary nature over two years of follow-up. Histology and treatment are described.
DEFF Research Database (Denmark)
1999-01-01
An optical fibre having a periodicidal cladding structure provididing a photonic band gap structure with superior qualities. The periodical structure being one wherein high index areas are defined and wherein these are separated using a number of methods. One such method is the introduction...
Metaphyseal bands in osteogenesis imperfecta
Directory of Open Access Journals (Sweden)
Suresh S
2010-01-01
Full Text Available An increasing number of patients with osteogenesis imperfecta are undergoing pamidronate therapy to prevent the incidence of fragility fractures. The authors herein report a child aged 3 years who received five cycles of pamidronate, resulting in metaphyseal bands, known as "zebra lines."
Institute of Scientific and Technical Information of China (English)
王为成
2001-01-01
Like many people, you may be dreaming of a career(职业) as rock and roll stars. There are two ways to go about getting one. First is the traditional way. Find some friends and form a group. Learn to play the guitar or the drums. Write your own songs. Spend hours arguing about the band name. Then go out on the road.
Piotrowski, W. S.; Raue, J. E.
1984-01-01
Design, development, and tests are described for two single-pole-double-throw latching waveguide ferrite switches: a K-band switch in WR-42 waveguide and a Ka-band switch in WR-28 waveguide. Both switches have structurally simple junctions, mechanically interlocked without the use of bonding materials; they are impervious to the effects of thermal, shock, and vibration stresses. Ferrite material for the Ka-band switch with a proper combination of magnetic and dielectric properties was available and resulted in excellent low loss, wideband performance. The high power handling requirement of the K-band switch limited the choice of ferrite to nickel-zinc compositions with adequate magnetic properties, but with too low relative dielectric constant. The relative dielectric constant determines the junction dimensions for given frequency responses. In this case the too low value unavoidably leads to a larger than optimum junction volume, increasing the insertion loss and restricting the operating bandwidth. Efforts to overcome the materials-related difficulties through the design of a composite junction with increased effective dielectric properties efforts to modify the relative dielectric constant of nickel-zinc ferrite are examined.
Piotrowski, W. S.; Raue, J. E.
1984-05-01
Design, development, and tests are described for two single-pole-double-throw latching waveguide ferrite switches: a K-band switch in WR-42 waveguide and a Ka-band switch in WR-28 waveguide. Both switches have structurally simple junctions, mechanically interlocked without the use of bonding materials; they are impervious to the effects of thermal, shock, and vibration stresses. Ferrite material for the Ka-band switch with a proper combination of magnetic and dielectric properties was available and resulted in excellent low loss, wideband performance. The high power handling requirement of the K-band switch limited the choice of ferrite to nickel-zinc compositions with adequate magnetic properties, but with too low relative dielectric constant. The relative dielectric constant determines the junction dimensions for given frequency responses. In this case the too low value unavoidably leads to a larger than optimum junction volume, increasing the insertion loss and restricting the operating bandwidth. Efforts to overcome the materials-related difficulties through the design of a composite junction with increased effective dielectric properties efforts to modify the relative dielectric constant of nickel-zinc ferrite are examined.
Electronic band structures of binary skutterudites
Energy Technology Data Exchange (ETDEWEB)
Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)
2015-10-25
The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.
Microscopic insight in the study of yrast bands in selenium isotopes
Indian Academy of Sciences (India)
Parvaiz Ahmad Dar; Sonia Verma; Rani Devi; S K Khosa
2008-05-01
The yrast bands of even-even selenium isotopes with = 68-78 are studied in the framework of projected shell model, by employing quadrupole plus monopole and quadrupole pairing force in the Hamiltonian. The oblate and prolate structures of the bands have been investigated. The yrast energies, backbending plots and reduced 2 transition probabilities and -factors are calculated and compared with the experimental data. The calculated results are in reasonably good agreement with the experiments.
Institute of Scientific and Technical Information of China (English)
MA Hai-Liang; YAN Yu-Liang; ZHANG Xi-Zhen; ZHOU Dong-Mei; DONG Bao-Guo
2009-01-01
The negative parity high spin states in 45Ti have been investigated with the interacting shell model including the full fp shell and the configuration dependent cranked Nilsson-Strutinsky approach. Generally,the shell model has successfully reproduced the energy levels of negative parity bands, especially has a good description of the signature inversion at 17/2-. The reduced electric quadrupole transition probabilities of high spin states are calculated by the two models and compared with the experimental results. Reasonable agreement between theories and experiment are obtained, while the shell model can give more fine structures.The large differences of elctromagnetic moments between the shell model calculation and observation call for more elaborate effective interaction and more active shells.
Calculators and Polynomial Evaluation.
Weaver, J. F.
The intent of this paper is to suggest and illustrate how electronic hand-held calculators, especially non-programmable ones with limited data-storage capacity, can be used to advantage by students in one particular aspect of work with polynomial functions. The basic mathematical background upon which calculator application is built is summarized.…
Valence band energy spectrum of HgTe quantum wells with an inverted band structure
Minkov, G. M.; Aleshkin, V. Ya.; Rut, O. E.; Sherstobitov, A. A.; Germanenko, A. V.; Dvoretski, S. A.; Mikhailov, N. N.
2017-07-01
The energy spectrum of the valence band in HgTe /CdxHg1 -xTe quantum wells of a width (8 -20 ) nm has been studied experimentally by magnetotransport effects and theoretically in the framework of a four-band k P method. Comparison of the Hall density with the density found from a period of the Shubnikov-de Haas (SdH) oscillations clearly shows that the degeneracy of states of the top of the valence band is equal to 2 at the hole density p top of the valence band consists of four spin-degenerate extremes located at k ≠0 (valleys) which gives the total degeneracy K =8 . It is shown that taking into account the "mixing of states" at the interfaces leads to the removal of the spin degeneracy that reduces the degeneracy to K =4 . Accounting for any additional asymmetry, for example, due to the difference in the mixing parameters at the interfaces, the different broadening of the boundaries of the well, etc., leads to reduction of the valleys degeneracy, making K =2 . It is noteworthy that for our case twofold degeneracy occurs due to degeneracy of two single-spin valleys. The hole effective mass (mh) determined from analysis of the temperature dependence of the amplitude of the SdH oscillations shows that mh is equal to (0.25 ±0.02 ) m0 and weakly increases with the hole density. Such a value of mh and its dependence on the hole density are in a good agreement with the calculated effective mass.
Search for excited superdeformed bands in {sup 151}Dy
Energy Technology Data Exchange (ETDEWEB)
Nisius, D.; Janssens, R.V.F.; Crowell, B. [and others
1995-08-01
Following the first report of superdeformed (SD) bands with identical transition energies in the pairs ({sup 151}Tb*,{sup 152}Dy), ({sup 150}Gd*, {sup 151}Tb) and ({sup 153}Dy*, {sup 152}Dy) (where * denotes an excited SD band), it was proposed by Nazarewicz et al. that the observations could be understood in a strong-coupling approach if pseudo SU(3) symmetry were invoked. In this model there are three limiting values of the decoupling parameter; i.e. a = 0, {plus_minus}1. In the first two cases mentioned above the pairs of bands have nearly identical transition energies and are interpreted as proton excitations involving the [200]1/2 pseudospin orbital coupled to the {sup 152}Dy core, for which the value of the decoupling parameter is calculated to be a =+1.
Automated effective band structures for defective and mismatched supercells
Brommer, Peter; Quigley, David
2014-12-01
In plane-wave density functional theory codes, defects and incommensurate structures are usually represented in supercells. However, interpretation of E versus k band structures is most effective within the primitive cell, where comparison to ideal structures and spectroscopy experiments are most natural. Popescu and Zunger recently described a method to derive effective band structures (EBS) from supercell calculations in the context of random alloys. In this paper, we present bs_sc2pc, an implementation of this method in the CASTEP code, which generates an EBS using the structural data of the supercell and the underlying primitive cell with symmetry considerations handled automatically. We demonstrate the functionality of our implementation in three test cases illustrating the efficacy of this scheme for capturing the effect of vacancies, substitutions and lattice mismatch on effective primitive cell band structures.
Low Loss Plastic Terahertz Photonic Band-Gap Fibres
Institute of Scientific and Technical Information of China (English)
GENG You-Fu; TAN Xiao-Ling; ZHONG Kai; WANG Peng; YAO Jian-Quan
2008-01-01
We report a numerical investigation on terahertz wave propagation in plastic photonic band-gap fibres which are characterized by a 19-unit-cell air core and hexagonal air holes with rounded corners in cladding. Using the finite element method, the leakage loss and absorption loss are calculated and the transmission properties are analysed.The lowest loss of 0.268 dB/m is obtained. Numerical results show that the fibres could liberate the constraints of background materials beyond the transparency region in terahertz wave band, and efficiently minimize the effect of absorption by background materials, which present great advantage of plastic photonic band-gap fibres in long distance terahertz delivery.
Gutzwiller theory of band magnetism in LaOFeAs.
Schickling, Tobias; Gebhard, Florian; Bünemann, Jörg; Boeri, Lilia; Andersen, Ole K; Weber, Werner
2012-01-20
We use the Gutzwiller variational theory to calculate the ground-state phase diagram and quasiparticle bands of LaOFeAs. The Fe3d-As4p Wannier-orbital basis obtained from density-functional theory defines the band part of our eight-band Hubbard model. The full atomic interaction between the electrons in the iron orbitals is parametrized by the Hubbard interaction U and an average Hund's-rule interaction J. We reproduce the experimentally observed small ordered magnetic moment over a large region of (U,J) parameter space. The magnetically ordered phase is a stripe spin-density wave of quasiparticles. © 2012 American Physical Society
Topological Magnon Bands in a Kagome Lattice Ferromagnet.
Chisnell, R; Helton, J S; Freedman, D E; Singh, D K; Bewley, R I; Nocera, D G; Lee, Y S
2015-10-02
There is great interest in finding materials possessing quasiparticles with topological properties. Such materials may have novel excitations that exist on their boundaries which are protected against disorder. We report experimental evidence that magnons in an insulating kagome ferromagnet can have a topological band structure. Our neutron scattering measurements further reveal that one of the bands is flat due to the unique geometry of the kagome lattice. Spin wave calculations show that the measured band structure follows from a simple Heisenberg Hamiltonian with a Dzyaloshinkii-Moriya interaction. This serves as the first realization of an effectively two-dimensional topological magnon insulator--a new class of magnetic material that should display both a magnon Hall effect and protected chiral edge modes.
Phonon band structures of the three dimensional latticed pentamode metamaterials
Directory of Open Access Journals (Sweden)
Guan Wang
2017-02-01
Full Text Available The artificially designed three-dimensional (3D pentamode metamaterials have such an extraordinary characteristic that the solid materials behave like liquids. Meanwhile, the ideal structure of the pentamode metamaterials arranges in the same way as that of the diamond crystals. In the present research, we regard three types of pentamode metamaterials derived from the 3D crystal lattices as research objects. The phonon band structures of the candidate pentamode structures are calculated by using the finite element method (FEM. We illustrate the relation between the ratio of the bulk modulus B and the shear modulus G of different combinations of D and d. Finally, we find out the relationship between the phonon band structure and the structure parameters. It is useful for generating the phonon band structure and controlling elastic wave propagation.
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.
Topological Magnon Bands in a Kagome Lattice Ferromagnet
Chisnell, R.; Helton, J. S.; Freedman, D. E.; Singh, D. K.; Bewley, R. I.; Nocera, D. G.; Lee, Y. S.
2015-10-01
There is great interest in finding materials possessing quasiparticles with topological properties. Such materials may have novel excitations that exist on their boundaries which are protected against disorder. We report experimental evidence that magnons in an insulating kagome ferromagnet can have a topological band structure. Our neutron scattering measurements further reveal that one of the bands is flat due to the unique geometry of the kagome lattice. Spin wave calculations show that the measured band structure follows from a simple Heisenberg Hamiltonian with a Dzyaloshinkii-Moriya interaction. This serves as the first realization of an effectively two-dimensional topological magnon insulator—a new class of magnetic material that should display both a magnon Hall effect and protected chiral edge modes.
Microscopic study of superdeformed rotational bands in {sup 151} Tb
Energy Technology Data Exchange (ETDEWEB)
El Aouad, N.; Dudek, J.; Li, X.; Luo, W.D.; Molique, H.; Bouguettoucha, A.; Byrski, TH.; Beck, F.; Finck, C.; Kharraja, B. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland); Kharraja, B. [Notre Dame Univ., IN (United States). Dept. of Physics
1996-12-31
Structure of eight superdeformed bands in the nucleus {sup 151}Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exit and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J{sup (2)}, are shown to exist. The pairing correlations taken into account by using the particle-number-projection technique are shown to increase the disagreement. Sources of these systematic discrepancies are discussed - they are most likely related to the yet not optimal parametrization of the nuclear interactions used. (authors). 60 refs.
Microscopic study of superdeformed rotational bands in {sup 151} Tb
Energy Technology Data Exchange (ETDEWEB)
El Aouad, N.; Dudek, J.; Li, X.; Luo, W.D.; Molique, H.; Bouguettoucha, A.; Byrski, TH.; Beck, F.; Finck, C.; Kharraja, B. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland); Kharraja, B. [Notre Dame Univ., IN (United States). Dept. of Physics
1996-12-31
Structure of eight superdeformed bands in the nucleus {sup 151}Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exit and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J{sup (2)}, are shown to exist. The pairing correlations taken into account by using the particle-number-projection technique are shown to increase the disagreement. Sources of these systematic discrepancies are discussed - they are most likely related to the yet not optimal parametrization of the nuclear interactions used. (authors). 60 refs.
Analysis and enhancement of flexural wave stop bands in 2D periodic plates
Energy Technology Data Exchange (ETDEWEB)
Song, Yubao [Laboratory of Science and Technology on Integrated Logistics Support, National University of Defense Technology, 410073 Changsha (China); The Marcus Wallenberg Laboratory for Sound and Vibration Research, KTH – The Royal Institute of Technology, SE-100 44 Stockholm (Sweden); Feng, Leping [The Marcus Wallenberg Laboratory for Sound and Vibration Research, KTH – The Royal Institute of Technology, SE-100 44 Stockholm (Sweden); Wen, Jihong, E-mail: wenjihong_nudt1@vip.sina.com [Laboratory of Science and Technology on Integrated Logistics Support, National University of Defense Technology, 410073 Changsha (China); Yu, Dianlong; Wen, Xisen [Laboratory of Science and Technology on Integrated Logistics Support, National University of Defense Technology, 410073 Changsha (China)
2015-07-17
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.
Nonadditivity in moments of inertia of high-K multiquasiparticle bands
Institute of Scientific and Technical Information of China (English)
ZHANG Zhen-Hua; WU Xi; LEI Yi-An; ZENG Jin-Yan
2008-01-01
The experimental high-K 2-and 3-quasiparticle bands of well deformed rare-earth nuclei are analyzed.It is found that there exists significant nonadditivity in moments of inertia(MOIs)for these bands.The microscopic mechanism of the rotatiohal bands is investigated by the particle number conserving(PNC)method in the frame of cranked shell model with pairing.in which the blocking effects are taken care of exactly.The experimental rotational frequency dependenEe of these bands is well reproduced in PNC calculations.The nonadditivity in MOIs originates from the destructive interference between Pauli blocking effects.
Grain size dependent optical band gap of CdI2 films
Indian Academy of Sciences (India)
Pankaj Tyagi; A G Vedeshwar
2001-06-01
The thermally evaporated stoichiometric CdI2 films show good -axis alignment normal to substrate plane for film thickness up to 200 nm. The optical absorption data indicate an allowed direct interband transition across a gap of 3.6 eV in confirmation with earlier band structure calculations. However, part of the absorption data near band edge can be fitted to an indirect band gap of 3 eV. The dependence of band gap on film thickness (> 200 nm) can be explained qualitatively in terms of decreasing grain boundary barrier height with grain size.
Analysis of the Yrast Bands with q-Deformed Moment of Inertia
Institute of Scientific and Technical Information of China (English)
FANG Xiang-Zheng; RUAN Tu-Nan
2001-01-01
The rigid-rotor with a q-deformed moment of inertia is introduced to describe the nuclear rotational spectra. With the representations of quantum algebra, the normal deformed and superdeformed bands are naturally differentiated by softness. The yrast normal deformed bands in rare earth and actinium regions, as well as the yrast superdeformed bands in A-190 and 150 regions are investigated. The calculated results agree with experimental data qualitatively well, and the values of the parameters are physically reasonable. This indicates that the fixed deformation, the stretching effect and the many body statistics effect are three possible dominant factors to govern nuclear rotational bands.
Energy Technology Data Exchange (ETDEWEB)
Lebens-Higgins, Z.; Scanlon, D. O.; Paik, H.; Sallis, S.; Nie, Y.; Uchida, M.; Quackenbush, N. F.; Wahila, M. J.; Sterbinsky, G. E.; Arena, Dario A.; Woicik, J. C.; Schlom, D. G.; Piper, L. F. J.
2016-01-01
We have directly measured the band gap renormalization associated with the Moss-Burstein shift in the perovskite transparent conducting oxide (TCO), La-doped BaSnO _{3} , using hard x-ray photoelectron spectroscopy. We determine that the band gap renormalization is almost entirely associated with the evolution of the conduction band. Our experimental results are supported by hybrid density functional theory supercell calculations. We determine that unlike conventional TCOs where interactions with the dopant orbitals are important, the band gap renormalization in La - BaSnO _{3} is driven purely by electrostatic interactions.
Lebens-Higgins, Z; Scanlon, D O; Paik, H; Sallis, S; Nie, Y; Uchida, M; Quackenbush, N F; Wahila, M J; Sterbinsky, G E; Arena, Dario A; Woicik, J C; Schlom, D G; Piper, L F J
2016-01-15
We have directly measured the band gap renormalization associated with the Moss-Burstein shift in the perovskite transparent conducting oxide (TCO), La-doped BaSnO_{3}, using hard x-ray photoelectron spectroscopy. We determine that the band gap renormalization is almost entirely associated with the evolution of the conduction band. Our experimental results are supported by hybrid density functional theory supercell calculations. We determine that unlike conventional TCOs where interactions with the dopant orbitals are important, the band gap renormalization in La-BaSnO_{3} is driven purely by electrostatic interactions.
Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films
Energy Technology Data Exchange (ETDEWEB)
Miller, Elisa M.; Kroupa, Daniel M.; Zhang, Jianbing; Schulz, Philip; Marshall, Ashley R.; Kahn, Antoine; Lany, Stephan; Luther, Joseph M.; Beard, Matthew C.; Perkins, Craig L.; van de Lagemaat, Jao
2016-03-22
We use a high signal-to-noise X-ray photoelectron spectrum of bulk PbS, GW calculations, and a model assuming parabolic bands to unravel the various X-ray and ultraviolet photoelectron spectral features of bulk PbS as well as determine how to best analyze the valence band region of PbS quantum dot (QD) films. X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS) are commonly used to probe the difference between the Fermi level and valence band maximum (VBM) for crystalline and thin-film semiconductors. However, we find that when the standard XPS/UPS analysis is used for PbS, the results are often unrealistic due to the low density of states at the VBM. Instead, a parabolic band model is used to determine the VBM for the PbS QD films, which is based on the bulk PbS experimental spectrum and bulk GW calculations. Our analysis highlights the breakdown of the Brillioun zone representation of the band diagram for large band gap, highly quantum confined PbS QDs. We have also determined that in 1,2-ethanedithiol-treated PbS QD films the Fermi level position is dependent on the QD size; specifically, the smallest band gap QD films have the Fermi level near the conduction band minimum and the Fermi level moves away from the conduction band for larger band gap PbS QD films. This change in the Fermi level within the QD band gap could be due to changes in the Pb:S ratio. In addition, we use inverse photoelectron spectroscopy to measure the conduction band region, which has similar challenges in the analysis of PbS QD films due to a low density of states near the conduction band minimum.
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.
Photonic band structures of two-dimensional photonic crystals with deformed lattices
Institute of Scientific and Technical Information of China (English)
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.
Decays of the superdeformed rotational bands in the A approx equal 150 region
Energy Technology Data Exchange (ETDEWEB)
Shimizu, Y.R.; Doessing, T.; Broglia, R.A. (Niels Bohr Inst., Copenhagen (Denmark)); Vigezzi, E.
1991-02-01
The mechanism of decays of the superdeformed rotational bands is studied as a barrier penetration problem by making use of microscopically calculated potential energy surfaces in the ({epsilon}{sub 2}, {gamma})-plane. The transmission coefficients extracted by a recently proposed model of the decay out of superdeformed bands are compared with the results of calculation which are obtained by the semiclassical method of an 'invariant adiabatic path'. It is found that the effect of pairing correlations on the potential energy and/or the mass tensor is essential in order to account for the rapid depopulation of superdeformed rotational bands. (author).
Decays of the superdeformed rotational bands in the A≊150 region
Shimizu, Y. R.; Barranco, F.; Døssing, T.; Vigezzi, E.; Broglia, R. A.
1992-07-01
The mechanism of decays of the superdeformed rotational bands is studied as a barrier penetration problem by making use of microscopically calculated potential energy surfaces in the (ɛ2, γ)-plane. The transmission coefficients extracted by a recently proposed model of the decay out of superdeformed bands are compared with the results of calculation which are obtained by the semiclassical method of an ``invariant adiabatic path.'' It is found that the effect of pairing correlations on the potential energy and the mass tensor is essential in order to account for the rapid depopulation of superdeformed rotational bands.
Ab initio electronic band structure study of III-VI layered semiconductors
Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés
2013-08-01
We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.
Interval arithmetic in calculations
Bairbekova, Gaziza; Mazakov, Talgat; Djomartova, Sholpan; Nugmanova, Salima
2016-10-01
Interval arithmetic is the mathematical structure, which for real intervals defines operations analogous to ordinary arithmetic ones. This field of mathematics is also called interval analysis or interval calculations. The given math model is convenient for investigating various applied objects: the quantities, the approximate values of which are known; the quantities obtained during calculations, the values of which are not exact because of rounding errors; random quantities. As a whole, the idea of interval calculations is the use of intervals as basic data objects. In this paper, we considered the definition of interval mathematics, investigated its properties, proved a theorem, and showed the efficiency of the new interval arithmetic. Besides, we briefly reviewed the works devoted to interval analysis and observed basic tendencies of development of integral analysis and interval calculations.
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...
EFFECTIVE DISCHARGE CALCULATION GUIDE
Institute of Scientific and Technical Information of China (English)
D.S.BIEDENHARN; C.R.THORNE; P.J.SOAR; R.D.HEY; C.C.WATSON
2001-01-01
This paper presents a procedure for calculating the effective discharge for rivers with alluvial channels.An alluvial river adjusts the bankfull shape and dimensions of its channel to the wide range of flows that mobilize the boundary sediments. It has been shown that time-averaged river morphology is adjusted to the flow that, over a prolonged period, transports most sediment. This is termed the effective discharge.The effective discharge may be calculated provided that the necessary data are available or can be synthesized. The procedure for effective discharge calculation presented here is designed to have general applicability, have the capability to be applied consistently, and represent the effects of physical processes responsible for determining the channel, dimensions. An example of the calculations necessary and applications of the effective discharge concept are presented.
DEFF Research Database (Denmark)
Frederiksen, Morten
2014-01-01
Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... 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...
Magnetic Field Grid Calculator
National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Properties Calculator will computes the estimated values of Earth's magnetic field(declination, inclination, vertical component, northerly...
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
Electronic Band Structures of TiO2 with Heavy Nitrogen Doping
Institute of Scientific and Technical Information of China (English)
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.
Residual stress dependant anisotropic band gap of various (hkl) oriented BaI2 films
Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G.
2013-11-01
The thermally evaporated layer structured BaI2 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 me*=0.66m0 and the hole effective mass mh*=0.53m0 have been determined from the calculated band structure.
Scientific calculating peripheral
Energy Technology Data Exchange (ETDEWEB)
Ethridge, C.D.; Nickell, J.D. Jr.; Hanna, W.H.
1979-09-01
A scientific calculating peripheral for small intelligent data acquisition and instrumentation systems and for distributed-task processing systems is established with a number-oriented microprocessor controlled by a single component universal peripheral interface microcontroller. A MOS/LSI number-oriented microprocessor provides the scientific calculating capability with Reverse Polish Notation data format. Master processor task definition storage, input data sequencing, computation processing, result reporting, and interface protocol is managed by a single component universal peripheral interface microcontroller.
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,
Shielding calculations for SSC
Energy Technology Data Exchange (ETDEWEB)
Van Ginneken, A.
1990-03-01
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.
Geometric unsharpness calculations
Energy Technology Data Exchange (ETDEWEB)
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)
Source and replica calculations
Energy Technology Data Exchange (ETDEWEB)
Whalen, P.P.
1994-02-01
The starting point of the Hiroshima-Nagasaki Dose Reevaluation Program is the energy and directional distributions of the prompt neutron and gamma-ray radiation emitted from the exploding bombs. A brief introduction to the neutron source calculations is presented. The development of our current understanding of the source problem is outlined. It is recommended that adjoint calculations be used to modify source spectra to resolve the neutron discrepancy problem.
INVAP's Nuclear Calculation System
Ignacio Mochi
2011-01-01
Since its origins in 1976, INVAP has been on continuous development of the calculation system used for design and optimization of nuclear reactors. The calculation codes have been polished and enhanced with new capabilities as they were needed or useful for the new challenges that the market imposed. The actual state of the code packages enables INVAP to design nuclear installations with complex geometries using a set of easy-to-use input files that minimize user errors due to confusion or mi...
Band gap engineering in silicene: A theoretical study of density functional tight-binding theory
Zaminpayma, Esmaeil; Nayebi, Payman
2016-10-01
In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH3 and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases.
Photovoltaic properties of low band gap ferroelectric perovskite oxides
Huang, Xin; Paudel, Tula; Dong, Shuai; Tsymbal, Evgeny
2015-03-01
Low band gap ferroelectric perovskite oxides are promising for photovoltaic applications due to their high absorption in the visible optical spectrum and a possibility of having large open circuit voltage. Additionally, an intrinsic electric field present in these materials provides a bias for electron-hole separation without requiring p-n junctions as in conventional solar cells. High quality thin films of these compounds can be grown with atomic layer precision allowing control over surface and defect properties. Initial screening based on the electronic band gap and the energy dependent absorption coefficient calculated within density functional theory shows that hexagonal rare-earth manganites and ferrites are promising as photovoltaic absorbers. As a model, we consider hexagonal TbMnO3. This compound has almost ideal band gap of about 1.4 eV, very high ferroelectric Curie temperature, and can be grown epitaxially. Additionally hexagonal TbMnO3 offers possibility of coherent structure with transparent conductor ZnO. We find that the absorption is sufficiently high and dominated by interband transitions between the Mn d-bands. We will present the theoretically calculated photovoltaic efficiency of hexagonal TbMnO3 and explore other ferroelectric perovskite oxides.
Sony, Priya
2009-01-01
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\\pi$-conjugated systems successfully. In spite of tremendous successes of \\emph{ab initio} theory of electronic structure of large systems, the P-P-P model continues to be a popular one because of a recent resurgence in interest in the physics of $\\pi$-conjugated polymers, fullerenes and other carbon based materials. In this paper, we describe a Fortran 90 computer program developed by us, which uses P-P-P model Hamiltonian to not only solve Hartree-Fock (HF) equation for closed- and open-shell systems, but also for performing correlation calculations at the level of single configuration interactions (SCI) for molecular systems. Moreover, the code is capable of computing linear optical absorption spectrum at various levels, such as, tight binding (TB) Hueckel model, HF, SCI, and also of calculating the band structure using the Hueckel model. The code ...
[Gastric band erosion: Alternative management].
Echaverry-Navarrete, Denis José; Maldonado-Vázquez, Angélica; Cortes-Romano, Pablo; Cabrera-Jardines, Ricardo; Mondragón-Pinzón, Erwin Eduardo; Castillo-González, Federico Armando
2015-01-01
Obesity is a public health problem, for which the prevalence has increased worldwide at an alarming rate, affecting 1.7 billion people in the world. To describe the technique employed in incomplete penetration of gastric band where endoscopic management and/or primary closure is not feasible. Laparoscopic removal of gastric band was performed in five patients with incomplete penetrance using Foley catheterization in the perforation site that could lead to the development of a gastro-cutaneous fistula. The cases presented include a leak that required surgical lavage with satisfactory outcome, and one patient developed stenosis 3 years after surgical management, which was resolved endoscopically. In all cases, the penetration site closed spontaneously. Gastric band erosion has been reported in 3.4% of cases. The reason for inserting a catheter is to create a controlled gastro-cutaneous fistula, allowing spontaneous closure. Various techniques have been described: the totally endoscopic, hybrid techniques (endoscopic/laparoscopic) and completely laparoscopic. A technique is described here that is useful and successful in cases where the above-described treatments are not viable. Copyright © 2015. Published by Masson Doyma México S.A.
S-Band propagation measurements
Briskman, Robert D.
1994-08-01
A geosynchronous satellite system capable of providing many channels of digital audio radio service (DARS) to mobile platforms within the contiguous United States using S-band radio frequencies is being implemented. The system is designed uniquely to mitigate both multipath fading and outages from physical blockage in the transmission path by use of satellite spatial diversity in combination with radio frequency and time diversity. The system also employs a satellite orbital geometry wherein all mobile platforms in the contiguous United States have elevation angles greater than 20 deg to both of the diversity satellites. Since implementation of the satellite system will require three years, an emulation has been performed using terrestrial facilities in order to allow evaluation of DARS capabilities in advance of satellite system operations. The major objective of the emulation was to prove the feasibility of broadcasting from satellites 30 channels of CD quality programming using S-band frequencies to an automobile equipped with a small disk antenna and to obtain quantitative performance data on S-band propagation in a satellite spatial diversity system.
Band structure of fcc-C60 solid state crystal study
Directory of Open Access Journals (Sweden)
S Javanbakht
2009-09-01
Full Text Available We studied the architecture of the C60 cluster to drive its atomic positions which can be seen at room temperature. We then used the obtained carbon positions as a basis set for the fcc structure to construct the fcc-C60 compound. Self consistent calculations were performed based on the density functional theory (DFT utilizing the accurate WIEN2K code to solve the single-particle Kohen-Sham equation within the augmented plane waves plus local orbital (APW+lo method. The cohesive energy has been found to be 1.537 eV for the fcc-C60 . The calculated small cohesive energy that results from the weak Van der Waals-London interactions among a C60 cluster with its nearest neighbors is in good agreement with experiment. The electron densities of states (DOSs were calculated for a C60 macromolecule as well as the fcc-C60 compound and the results were compared with each other. The band gap from DOS calculations has been found to be 0.7 eV. Band structures were also calculated within the generalized gradient approximation (GGA. The band structure calculation results in 1.04 eV for the direct band gap. Two kinds of σ and π bonds were determined in the band structure. Our results are in good agreement with experiment and pseudopotential calculations.
Investigation of group IVA elements combined with HAXPES and first-principles calculations
Cui, Y.-T.; Li, G.-L.; Oji, H.; Son, J.-Y.
2014-04-01
The core level and valence band spectra of group IVA elements were investigated with hard x-ray photoemission spectroscopy (HAXPES) photon energy of 7.939 keV by bulk sensitive manner. The survey and valance band spectra were presented, relative peaks intensity are discussed by thinking about inelastic mean free path (IMFP) and photoionization cross section of photoelectrons (PICS). In order to understand bulk band structures, valence bands are compared with the calculated ones by considering PICS, IMFP and total energy resolution. The calculated results by GGA, HSE06 and GW0 methods are simply discussed by comparing with experiment spectra.
Herrmann, W M; Fichte, K; Kubicki, S
1978-09-01
In order to determine whether the clinically used frequency bands of the EEG can also be obtained by a mathematical system we did a factor analysis with 480 EEG recordings, 5 minutes each, in 60 healthy male volunteers. A power spectrum analysis was done and 57 frequency bands between 1.5 and 30.0 Hz in a half Hz steps were calculated. The factor structure obtained made the following frequency bands (Hz) reasonable: deltaF = 1.5 - 6.0, thetaF = 6.0 - 8.5, alpha1F = 8.5 - 10.5, alpha2F = 10.5 - 12.5, beta1F = 12.5 - 18.5, beta2F = 18.2 - 21.0, beta3F = 21.0 - 30.0. Except for alpha1F all other 6 frequency bands were represented by one general factor with the complexity 1. The variance of the alpha1F band is explained by several of the 6 factors. The clinically known and the by factor analysis obtained frequency bands in the beta-range are similar. The clinically alpha-band is subdivided into two frequency bands alpha1F and alpha2F by the factor analysis. The clinically known border line between delta- and theta-band of 3.5 Hz cannot be found by factor analysis.
Molecular doping and band-gap opening of bilayer graphene.
Samuels, Alexander J; Carey, J David
2013-03-26
The ability to induce an energy band gap in bilayer graphene is an important development in graphene science and opens up potential applications in electronics and photonics. Here we report the emergence of permanent electronic and optical band gaps in bilayer graphene upon adsorption of π electron containing molecules. Adsorption of n- or p-type dopant molecules on one layer results in an asymmetric charge distribution between the top and bottom layers and in the formation of an energy gap. The resultant band gap scales linearly with induced carrier density though a slight asymmetry is found between n-type dopants, where the band gap varies as 47 meV/10(13) cm(-2), and p-type dopants where it varies as 40 meV/10(13) cm(-2). Decamethylcobaltocene (DMC, n-type) and 3,6-difluoro-2,5,7,7,8,8-hexacyano-quinodimethane (F2-HCNQ, p-type) are found to be the best molecules at inducing the largest electronic band gaps up to 0.15 eV. Optical adsorption transitions in the 2.8-4 μm region of the spectrum can result between states that are not Pauli blocked. Comparison is made between the band gaps calculated from adsorbate-induced electric fields and from average displacement fields found in dual gate bilayer graphene devices. A key advantage of using molecular adsorption with π electron containing molecules is that the high binding energy can induce a permanent band gap and open up possible uses of bilayer graphene in mid-infrared photonic or electronic device applications.
Table of superdeformed nuclear bands and fission isomers
Energy Technology Data Exchange (ETDEWEB)
Firestone, R.B. [Lawrence Berkeley Lab., CA (United States); Singh, B. [McMaster Univ., Hamilton, ON (Canada)
1994-06-01
A minimum in the second potential well of deformed nuclei was predicted and the associated shell gaps are illustrated in the harmonic oscillator potential shell energy surface calculations shown in this report. A strong superdeformed minimum in {sup 152}Dy was predicted for {beta}{sub 2}-0.65. Subsequently, a discrete set of {gamma}-ray transitions in {sup 152}DY was observed and, assigned to the predicted superdeformed band. Extensive research at several laboratories has since focused on searching for other mass regions of large deformation. A new generation of {gamma}-ray detector arrays is already producing a wealth of information about the mechanisms for feeding and deexciting superdeformed bands. These bands have been found in three distinct regions near A=l30, 150, and 190. This research extends upon previous work in the actinide region near A=240 where fission isomers were identified and also associated with the second potential well. Quadrupole moment measurements for selected cases in each mass region are consistent with assigning the bands to excitations in the second local minimum. As part of our committment to maintain nuclear structure data as current as possible in the Evaluated Nuclear Structure Reference File (ENSDF) and the Table of Isotopes, we have updated the information on superdeformed nuclear bands. As of April 1994, we have complied data from 86 superdeformed bands and 46 fission isomers identified in 73 nuclides for this report. For each nuclide there is a complete level table listing both normal and superdeformed band assignments; level energy, spin, parity, half-life, magneto moments, decay branchings; and the energies, final levels, relative intensities, multipolarities, and mixing ratios for transitions deexciting each level. Mass excess, decay energies, and proton and neutron separation energies are also provided from the evaluation of Audi and Wapstra.
Flat-Band Potentials of Molecularly Thin Metal Oxide Nanosheets.
Xu, Pengtao; Milstein, Tyler J; Mallouk, Thomas E
2016-05-11
Exfoliated nanosheets derived from Dion-Jacobson phase layer perovskites (TBAxH1-xA2B3O10, A = Sr, Ca, B = Nb, Ta) were grown layer-by-layer on fluorine-doped tin oxide and gold electrode surfaces. Electrochemical impedance spectra (EIS) of the five-layer nanosheet films in contact with aqueous electrolyte solutions were analyzed by the Mott-Schottky method to obtain flat-band potentials (VFB) of the oxide semiconductors as a function of pH. Despite capacitive contributions from the electrode-solution interface, reliable values could be obtained from capacitance measurements over a limited potential range near VFB. The measured values of VFB shifted -59 mV/pH over the pH range of 4-8 and were in close agreement with the empirical correlation between conduction band-edge potentials and optical band gaps proposed by Matsumoto ( J. Solid State Chem. 1996, 126 (2), 227-234 ). Density functional theory calculations showed that A-site substitution influenced band energies by modulating the strength of A-O bonding, and that subsitution of Ta for Nb on B-sites resulted in a negative shift of the conduction band-edge potential.
From lattice Hamiltonians to tunable band structures by lithographic design
Tadjine, Athmane; Allan, Guy; Delerue, Christophe
2016-08-01
Recently, new materials exhibiting exotic band structures characterized by Dirac cones, nontrivial flat bands, and band crossing points have been proposed on the basis of effective two-dimensional lattice Hamiltonians. Here, we show using atomistic tight-binding calculations that these theoretical predictions could be experimentally realized in the conduction band of superlattices nanolithographed in III-V and II-VI semiconductor ultrathin films. The lithographed patterns consist of periodic lattices of etched cylindrical holes that form potential barriers for the electrons in the quantum well. In the case of honeycomb lattices, the conduction minibands of the resulting artificial graphene host several Dirac cones and nontrivial flat bands. Similar features, but organized in different ways, in energy or in k -space are found in kagome, distorted honeycomb, and Lieb superlattices. Dirac cones extending over tens of meV could be obtained in superlattices with reasonable sizes of the lithographic patterns, for instance in InAs/AlSb heterostructures. Bilayer artificial graphene could be also realized by lithography of a double quantum-well heterostructure. These new materials should be interesting for the experimental exploration of Dirac-based quantum systems, for both fundamental and applied physics.
Extended Ginzburg-Landau formalism for two-band superconductors.
Shanenko, A A; Milošević, M V; Peeters, F M; Vagov, A V
2011-01-28
Recent observation of unusual vortex patterns in MgB(2) single crystals raised speculations about possible "type-1.5" superconductivity in two-band materials, mixing the properties of both type-I and type-II superconductors. However, the strict application of the standard two-band Ginzburg-Landau (GL) theory results in simply proportional order parameters of the two bands-and does not support the "type-1.5" behavior. Here we derive the extended GL formalism (accounting all terms of the next order over the small τ=1-T/T(c) parameter) for a two-band clean s-wave superconductor and show that the two condensates generally have different spatial scales, with the difference disappearing only in the limit T→T(c). The extended version of the two-band GL formalism improves the validity of GL theory below T(c) and suggests revisiting the earlier calculations based on the standard model.
Evidence for shears bands in {sup 108}Cd
Energy Technology Data Exchange (ETDEWEB)
Kelsall, N. S. [Department of Physics, York University, Heslington, York Y010 5DD, (United Kingdom); Wadsworth, R. [Department of Physics, York University, Heslington, York Y010 5DD, (United Kingdom); Asztalos, S. J. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Busse, B. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Chiara, C. J. [Department of Physics and Astronomy, State University of New York, Stony Brook, New York 11794 (United States); Clark, R. M. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Deleplanque, M. A. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Diamond, R. M. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Fallon, P. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Fossan, D. B. [Department of Physics and Astronomy, State University of New York, Stony Brook, New York 11794 (United States)] (and others)
2000-01-01
High-spin states were populated in {sup 108}Cd using the {sup 96}Zr({sup 16}O,4n) reaction at a beam energy of 72 MeV. Two magnetic dipole bands have been observed, both of which contain weak E2 crossover transitions. Lifetimes for the stronger of the two bands were measured via the Doppler shift attenuation method. The configuration assignment for this band has been determined from comparison with tilted axis cranking model calculations to be {pi}[g{sub 9/2}{sup -3}g{sub 7/2}](multiply-in-circle sign){nu}[h{sub 11/2}(g{sub 7/2}d{sub 5/2}){sup 1}] and {pi}[g{sub 9/2}{sup -3}g{sub 7/2}](multiply-in-circle sign){nu}[h{sub 11/2}{sup 3}(g{sub 7/2}d{sub 5/2}){sup 1}], before and after the {nu}h{sub 11/2}{sup 2} band crossing, respectively. The deduced B(M1) strengths decrease rapidly with increasing spin after the {nu}h{sub 11/2}{sup 2} alignment, which is a characteristic behavior of a shears band. (c) 2000 The American Physical Society.
Characterization of the valence and conduction bands in Si nanocrystals
van Buuren, T.; Terminello, L.; Chase, L.; Callcott, T.; Grush, M.
1998-03-01
Silicon nanocrystals with a mean diameter between 1 and 4 nm were produced by thermal evaporation of Si in Ar buffer gas and deposited on a substrate. The size-distribution and diameter of the clusters were characterized by atomic force microscopy. The valence and conduction band edges of the Si nanocrystals were measured in-situ using soft x-ray emission (SXE) and absorption (XAS) spectroscopies. The valence band of the smallest Si nanocrystals is shifted by much as 0.7 eV relative to bulk Si. Significant changes in the shape of the spectra are also observed between the Si nanocrytals and bulk Si. We interpret the shift and changes in the spectra of the valence band as resulting from an altered electronic band structure in the confined Si structures. A smaller but proportional shift of the conduction band to higher energy is also observed in the XAS spectra of the silicon nanostructures. We compare the experimentally measured bandgap to recent electronic structure calculations and find, that the experimentally measured bandgap is smaller than that predicted by theory. Work supported by the U.S. Department of Energy, BES-Materials Sciences, under Contract W-7405-ENG-48.
An extension to flat band ferromagnetism
Gulacsi, M.; Kovacs, G.; Gulacsi, Z.
2014-11-01
From flat band ferromagnetism, we learned that the lowest energy half-filled flat band gives always ferromagnetism if the localized Wannier states on the flat band satisfy the connectivity condition. If the connectivity conditions are not satisfied, ferromagnetism does not appear. We show that this is not always the case namely, we show that ferromagnetism due to flat bands can appear even if the connectivity condition does not hold due to a peculiar behavior of the band situated just above the flat band.
Type II band alignment in InAs zinc-blende/wurtzite heterostructured nanowires.
Panda, Jaya Kumar; Chakraborty, Arup; Ercolani, Daniele; Gemmi, Mauro; Sorba, Lucia; Roy, Anushree
2016-10-14
In this article we demonstrate type-II band alignment at the wurtzite/zinc-blende hetero-interface in InAs polytype nanowires using resonance Raman measurements. Nanowires were grown with an optimum ratio of the above mentioned phases, so that in the electronic band alignment of such NWs the effect of the difference in the crystal structure dominates over other perturbing effects (e.g. interfacial strain, confinement of charge carriers and band bending due to space charge). Experimental results are compared with the band alignment obtained from density functional theory calculations. In resonance Raman measurements, the excitation energies in the visible range probe the band alignment formed by the E 1 gap of wurtzite and zinc-blende phases. However, we expect our claim to be valid also for band alignment near the fundamental gap at the heterointerface.
Broad-Band Spectral Indices Variability of BL Lacertae by Wavelet Method
Indian Academy of Sciences (India)
Hao-Jing Zhang; Jing-Ming Bai; Yu-Ying Bao; Xiong Zhang
2014-09-01
BL Lacertae is one of the famous AGN that shows convincing evidence to support periodic variability. We compile R-band data and radio 22 GHz database from the available literature to build the light curves and to calculate broad-band spectral indices. This paper employs the wavelet periodic estimation method. The analysis results indicate that the most possible period is 7.02–7.36 yr in the selected wave-bands. The broad-band spectral indices have a possible period of 4.11 yr as a half value in selected wave-bands. The results confirm that the variability period in the radio 22 GHz is in agreement with the optical R band of about 7.01 yr, as also mentioned in other literatures.
Wang, Zefang; Zhao, Liang; Mak, Kin Fai; Shan, Jie
2017-02-01
We study the electronic band structure in the K/K' valleys of the Brillouin zone of monolayer WSe2 and MoSe2 by optical reflection and photoluminescence spectroscopy on dual-gated field-effect devices. Our experiment reveals the distinct spin polarization in the conduction bands of these compounds by a systematic study of the doping dependence of the A and B excitonic resonances. Electrons in the highest-energy valence band and the lowest-energy conduction band have antiparallel spins in monolayer WSe2, and parallel spins in monolayer MoSe2. The spin splitting is determined to be hundreds of meV for the valence bands and tens of meV for the conduction bands, which are in good agreement with first principles calculations. These values also suggest that both n- and p-type WSe2 and MoSe2 can be relevant for spin- and valley-based applications
Type II band alignment in InAs zinc-blende/wurtzite heterostructured nanowires
Panda, Jaya Kumar; Chakraborty, Arup; Ercolani, Daniele; Gemmi, Mauro; Sorba, Lucia; Roy, Anushree
2016-10-01
In this article we demonstrate type-II band alignment at the wurtzite/zinc-blende hetero-interface in InAs polytype nanowires using resonance Raman measurements. Nanowires were grown with an optimum ratio of the above mentioned phases, so that in the electronic band alignment of such NWs the effect of the difference in the crystal structure dominates over other perturbing effects (e.g. interfacial strain, confinement of charge carriers and band bending due to space charge). Experimental results are compared with the band alignment obtained from density functional theory calculations. In resonance Raman measurements, the excitation energies in the visible range probe the band alignment formed by the E 1 gap of wurtzite and zinc-blende phases. However, we expect our claim to be valid also for band alignment near the fundamental gap at the heterointerface.
Research on the elastic wave band gaps of curved beam of phononic crystals
Energy Technology Data Exchange (ETDEWEB)
Shaogang, Liu; Shidan, Li; Haisheng, Shu, E-mail: shuhaisheng@hrbeu.edu.cn; Weiyuan, Wang; Dongyan, Shi; Liqiang, Dong; Hang, Lin; Wei, Liu
2015-01-15
Based on wave equations of Timoshenko curved beam, the theoretical derivation and numerical calculation of the behavior of in-plane and out-of-plane wave propagating in curved beam of phononic crystals (CBPC) are carried out using transfer matrix method combined with the Bloch theorem. Finite CBPC is also simulated by FEM method. It is shown that both in-plane and out-of-plane elastic waves band gaps exist in CBPC. Compared with equivalent straight beam of phononic crystals (SBPC), CBPC has some unique characteristics, such as the first complete in-plane band gap, special in-plane coupling band gap, and out-of-plane coupling band gap. In those band gaps, CBPC has a better property of vibration reduction than the equivalent SBPC in some ways. Furthermore, effects of curvature of CBPC on the in-plane and out-of-plane band gaps are discussed.
Lindsey, J. F.
1976-01-01
The isolation between the upper S-band quad antenna and the S-band payload antenna on the shuttle orbiter is calculated using a combination of plane surface and curved surface theories along with worst case values. A minimum value of 60 db isolation is predicted based on recent antenna pattern data, antenna locations on the orbiter, curvature effects, dielectric covering effects and edge effects of the payload bay. The calculated value of 60 db is significantly greater than the baseline value of 40 db. Use of the new value will result in the design of smaller, lighter weight and less expensive filters for S-band transponder and the S-band payload interrogator.
Intruder bands and configuration mixing in the lead isotopes
Fossion, R.; Heyde, K.; Thiamova, G.; Van Isacker, P.(GANIL, CEA/DSM–CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5, France)
2003-01-01
A three-configuration mixing calculation is performed in the context of the interacting boson model with the aim to describe recently observed collective bands built on low-lying $0^+$ states in neutron-deficient lead isotopes. The configurations that are included correspond to the regular, spherical states as well as two-particle two-hole and four-particle four-hole excitations across the Z=82 shell gap.
Ultra-wide-band NRD-guide Antenna
Institute of Scientific and Technical Information of China (English)
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.
Jain, S. C.; Nathan, A.; Briglio, D. R.; Roulston, D. J.; Selvakumar, C. R.; Yang, T.
1991-03-01
Using the raw experimental data of Schmid and the known values of band-gap narrowing and Fermi energies for different doping concentrations, the band-to-band and free-carrier absorption coefficients in heavily doped Si are calculated. The behavior of boron-doped Si is different from that of arsenic doped Si. Near threshold, our values of the absorption coefficients are significantly different from those derived by Schmid from the same data. The enhancement of band-to-band transitions due to impurity or free-carrier scattering is not as important in heavily doped Si as in heavily doped Ge. Numerically fitted empirical expressions for the absorption coefficients, suitable for computer simulation studies of opto-electronic devices are given.
Institute of Scientific and Technical Information of China (English)
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.
First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding
Tan, Yaohua; Chen, Fan W.; Ghosh, Avik W.
2016-09-01
We explore the band structure and ballistic electron transport in twisted bilayer MoS2 using the density functional theory. The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the original 2H MoS2 bilayer and projected onto the original bands of an individual layer. The corresponding twist angle dependent 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 ΓV and ΛC valleys is created and parametrized by fitting to the unfolded band structures. With the two band effective mass model, we calculate transport properties—specifically, the ballistic transmission in arbitrarily twisted bilayer MoS2 .
Indian Academy of Sciences (India)
V S Uma; Alpana Goel; Archana Yadav; A K Jain
2016-01-01
The band-head spin (0) of superdeformed (SD) rotational bands in ∼ 190 mass region is predicted using the variable moment of inertia (VMI) model for 66 SD rotational bands. The superdeformed rotational bands exhibited considerably good rotational property and rigid behaviour. The transition energies were dependent on the prescribed band-head spins. The ratio of transition energies over spin /2 (RTEOS) vs. angular momentum ( ) have confirmed the rigid behaviour, provided the band-head spin value is assigned correctly. There is a good agreement between the calculated and the observed transition energies. This method gives a very comprehensive interpretation for spin assignment of SD rotational bands which could help in designing future experiments for SD bands.
Neyrinck, Marleen M; Vrielink, Hans
2015-02-01
It's important to work smoothly with your apheresis equipment when you are an apheresis nurse. Attention should be paid to your donor/patient and the product you're collecting. It gives additional value to your work when you are able to calculate the efficiency of your procedures. You must be capable to obtain an optimal product without putting your donor/patient at risk. Not only the total blood volume (TBV) of the donor/patient plays an important role, but also specific blood values influence the apheresis procedure. Therefore, not all donors/patients should be addressed in the same way. Calculation of TBV, extracorporeal volume, and total plasma volume is needed. Many issues determine your procedure time. By knowing the collection efficiency (CE) of your apheresis machine, you can calculate the number of blood volumes to be processed to obtain specific results. You can calculate whether you need one procedure to obtain specific results or more. It's not always needed to process 3× the TBV. In this way, it can be avoided that the donor/patient is needless long connected to the apheresis device. By calculating the CE of each device, you can also compare the various devices for quality control reasons, but also nurses/operators.
OFTIFEL PERSONALIZED NUTRITIONAL CALCULATOR
Directory of Open Access Journals (Sweden)
Malte BETHKE
2016-11-01
Full Text Available A food calculator for elderly people was elaborated by Centiv GmbH, an active partner in the European FP7 OPTIFEL Project, based on the functional requirement specifications and the existing recommendations for daily allowances across Europe, data which were synthetized and used to give aims in amounts per portion. The OPTIFEL Personalised Nutritional Calculator is the only available online tool which allows to determine on a personalised level the required nutrients for elderly people (65+. It has been developed mainly to support nursing homes providing best possible (personalised nutrient enriched food to their patients. The European FP7 OPTIFEL project “Optimised Food Products for Elderly Populations” aims to develop innovative products based on vegetables and fruits for elderly populations to increase length of independence. The OPTIFEL Personalised Nutritional Calculator is recommended to be used by nursing homes.
INVAP's Nuclear Calculation System
Directory of Open Access Journals (Sweden)
Ignacio Mochi
2011-01-01
Full Text Available Since its origins in 1976, INVAP has been on continuous development of the calculation system used for design and optimization of nuclear reactors. The calculation codes have been polished and enhanced with new capabilities as they were needed or useful for the new challenges that the market imposed. The actual state of the code packages enables INVAP to design nuclear installations with complex geometries using a set of easy-to-use input files that minimize user errors due to confusion or misinterpretation. A set of intuitive graphic postprocessors have also been developed providing a fast and complete visualization tool for the parameters obtained in the calculations. The capabilities and general characteristics of this deterministic software package are presented throughout the paper including several examples of its recent application.
Salgado, C A; Salgado, Carlos A.; Wiedemann, Urs Achim
2003-01-01
We calculate the probability (``quenching weight'') that a hard parton radiates an additional energy fraction due to scattering in spatially extended QCD matter. This study is based on an exact treatment of finite in-medium path length, it includes the case of a dynamically expanding medium, and it extends to the angular dependence of the medium-induced gluon radiation pattern. All calculations are done in the multiple soft scattering approximation (Baier-Dokshitzer-Mueller-Peign\\'e-Schiff--Zakharov ``BDMPS-Z''-formalism) and in the single hard scattering approximation (N=1 opacity approximation). By comparison, we establish a simple relation between transport coefficient, Debye screening mass and opacity, for which both approximations lead to comparable results. Together with this paper, a CPU-inexpensive numerical subroutine for calculating quenching weights is provided electronically. To illustrate its applications, we discuss the suppression of hadronic transverse momentum spectra in nucleus-nucleus colli...
Multi-band Eilenberger Theory of Superconductivity: Systematic Low-Energy Projection
Nagai, Yuki; Nakamura, Hiroki
2016-07-01
We propose the general multi-band quasiclassical Eilenberger theory of superconductivity to describe quasiparticle excitations in inhomogeneous systems. With the use of low-energy projection matrix, the M-band quasiclassical Eilenberger equations are systematically obtained from N-band Gor'kov equations. Here M is the internal degrees of freedom in the bands crossing the Fermi energy and N is the degree of freedom in a model. Our framework naturally includes inter-band off-diagonal elements of Green's functions, which have usually been neglected in previous multi-band quasiclassical frameworks. The resultant multi-band Eilenberger and Andreev equations are similar to the single-band ones, except for multi-band effects. The multi-band effects can exhibit the non-locality and the anisotropy in the mapped systems. Our framework can be applied to an arbitrary Hamiltonian (e.g., a tight-binding Hamiltonian derived by the first-principle calculation). As examples, we use our framework in various kinds of systems, such as noncentrosymmetric superconductor CePt3Si, three-orbital model for Sr2RuO4, heavy fermion CeCoIn5/YbCoIn5 superlattice, a topological superconductor with the strong spin-orbit coupling CuxBi2Se3, and a surface system on a topological insulator.
Rowan, D. R.
1989-01-01
The development and implementation of a C-band exciter for use with the Block IV Receiver-Exciter Subsystem at Deep Space Station 14 (DSS-14) has been completed. The exciter supplements the standard capabilities of the Block IV system by providing a drive signal for the C-band transmitter while generating coherent translation frequencies for C-band (5-GHz) to S-band (2.2- to 2.3-GHz) Doppler extraction, C-band to L-band (1.6-GHz) zero delay measurements, and a level calibrated L-band test signal. Exciter functions are described, and a general explanation and description of the C-band uplink controller is presented.
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.
Spin Resonance Strength Calculations
Courant, E. D.
2009-08-01
In calculating the strengths of depolarizing resonances it may be convenient to reformulate the equations of spin motion in a coordinate system based on the actual trajectory of the particle, as introduced by Kondratenko, rather than the conventional one based on a reference orbit. It is shown that resonance strengths calculated by the conventional and the revised formalisms are identical. Resonances induced by radiofrequency dipoles or solenoids are also treated; with rf dipoles it is essential to consider not only the direct effect of the dipole but also the contribution from oscillations induced by it.
Spin resonance strength calculations
Energy Technology Data Exchange (ETDEWEB)
Courant,E.D.
2008-10-06
In calculating the strengths of depolarizing resonances it may be convenient to reformulate the equations of spin motion in a coordinate system based on the actual trajectory of the particle, as introduced by Kondratenko, rather than the conventional one based on a reference orbit. It is shown that resonance strengths calculated by the conventional and the revised formalisms are identical. Resonances induced by radiofrequency dipoles or solenoids are also treated; with rf dipoles it is essential to consider not only the direct effect of the dipole but also the contribution from oscillations induced by it.
Deformation bands in porous sandstones their microstructure and petrophysical properties
Energy Technology Data Exchange (ETDEWEB)
Torabi, Anita
2007-12-15
deformation bands are characterized by strain hardening, these new bands feature a central slip surface, which indicates late strain softening. They lack the characteristic compaction envelop, and are typified by higher porosity and lower permeability than previously-described cataclastic deformation bands. Intense background fracturing of the host rock and significant initial porosity are considered to be important in creating these newly-discovered deformation bands. In a related study, we investigate, for millimeter- wide deformation bands, the scale limitation inherent in laboratory measurements of porosity and permeability. The scale limitations imposed by the deformation band relative to the physical sample size motivated us to develop a new method for determining porosity and permeability based on image processing. While plug measurements measure the effective permeability across a 25.4 mm (1 inch) long sample, which includes both host rock and deformation band, the method presented here provides a means to estimate porosity and permeability of deformation band on microscale. This method utilizes low-order (one- and two orders) spatial correlation functions to analyze high-resolution, high-magnification backscatter images, to estimate the porosity and specific surface area of the pore-grain interface in the deformed sandstones. Further, this work demonstrates the use of a modified version of the Kozeny-Carmen relation to calculate permeability by using porosity and specific surface area obtained through the image processing. The result shows that permeability difference between the band and the host rock is up to four orders of magnitude. Moreover, the porosities and permeabilities estimated from image processing are lower than those obtained from their plug measurements; hence the traditional laboratory measurements have been overestimating permeability because of the previously-unrecognized scale problem. In addition, the image processing results clearly show that
Deformation bands in porous sandstones their microstructure and petrophysical properties
Energy Technology Data Exchange (ETDEWEB)
Torabi, Anita
2007-12-15
deformation bands are characterized by strain hardening, these new bands feature a central slip surface, which indicates late strain softening. They lack the characteristic compaction envelop, and are typified by higher porosity and lower permeability than previously-described cataclastic deformation bands. Intense background fracturing of the host rock and significant initial porosity are considered to be important in creating these newly-discovered deformation bands. In a related study, we investigate, for millimeter- wide deformation bands, the scale limitation inherent in laboratory measurements of porosity and permeability. The scale limitations imposed by the deformation band relative to the physical sample size motivated us to develop a new method for determining porosity and permeability based on image processing. While plug measurements measure the effective permeability across a 25.4 mm (1 inch) long sample, which includes both host rock and deformation band, the method presented here provides a means to estimate porosity and permeability of deformation band on microscale. This method utilizes low-order (one- and two orders) spatial correlation functions to analyze high-resolution, high-magnification backscatter images, to estimate the porosity and specific surface area of the pore-grain interface in the deformed sandstones. Further, this work demonstrates the use of a modified version of the Kozeny-Carmen relation to calculate permeability by using porosity and specific surface area obtained through the image processing. The result shows that permeability difference between the band and the host rock is up to four orders of magnitude. Moreover, the porosities and permeabilities estimated from image processing are lower than those obtained from their plug measurements; hence the traditional laboratory measurements have been overestimating permeability because of the previously-unrecognized scale problem. In addition, the image processing results clearly show that
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
Metamaterial Absorbers in Terahertz Band
Institute of Scientific and Technical Information of China (English)
Qi-Ye Wen; Huai-Wu Zhang; Qing-Hui Yang; Man-Man Mo
2013-01-01
In recent years, a great deal of effort has been made to a create terahertz (THz) wave absorber based on metamaterials (MM). Metamaterials absorbers have a variety of potential applications including thermal emitters, detector, stealth technology, phase imaging, etc. In this paper, we firstly introduce the basic structure and work principle of the THz MM absorbers, and a transmission line model is developed for devices analysis. To expand the application of THz absorbers, dual-band and broadband THz MM absorbers are designed, fabricated, and measured. At the end of this article, the future development trends of MM absorbers are discussed.
Signature Splitting in 7/2 [633]v band of 175Hf
Directory of Open Access Journals (Sweden)
Singh Jagjit
2014-03-01
Full Text Available In this paper, we present an explanation of signature splitting observed in the one quasiparticle rotational band (7/2[633]ν of 175Hf in terms of one particle plus rotor model (PRM calculations. The role of angular momentum dependence of the inertia parameter and rotational correction term appearing in Coriolis mixing calculations to explain signature effects is discussed.
Tap Teens' Curiosity with Lab Band.
Saunders, Jane
2002-01-01
Describes the Lab Band project used with 12th grade students at the Westgate Collegiate and Vocational Institute in Thunder Bay, Ontario (Canada). Explains that each band student taught a peer how to play their instrument which created versatility in the band. States that all students kept a reflective journal. (CMK)
Institute of Scientific and Technical Information of China (English)
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
Haida Numbers and Calculation.
Cogo, Robert
Experienced traders in furs, blankets, and other goods, the Haidas of the 1700's had a well-developed decimal system for counting and calculating. Their units of linear measure included the foot, yard, and fathom, or six feet. This booklet lists the numbers from 1 to 20 in English and Haida; explains the Haida use of ten, hundred, and thousand…
Curvature calculations with GEOCALC
Energy Technology Data Exchange (ETDEWEB)
Moussiaux, A.; Tombal, P.
1987-04-01
A new method for calculating the curvature tensor has been recently proposed by D. Hestenes. This method is a particular application of geometric calculus, which has been implemented in an algebraic programming language on the form of a package called GEOCALC. They show how to apply this package to the Schwarzchild case and they discuss the different results.
Daylight calculations in practice
DEFF Research Database (Denmark)
Iversen, Anne; Roy, Nicolas; Hvass, Mette;
programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities...
Directory of Open Access Journals (Sweden)
E. Kalesaki
2014-01-01
Full Text Available We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has S-orbital character and is equivalent to the π-π^{⋆} band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their P-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.
Sensitivity of aerosol radiative forcing calculations to spectral resolution
Energy Technology Data Exchange (ETDEWEB)
Grant, K.E.
1996-10-01
Potential impacts of aerosol radiative forcing on climate have generated considerable recent interest. An important consideration in estimating the forcing from various aerosol components is the spectral resolution used for the solar radiative transfer calculations. This paper examines the spectral resolution required from the viewpoint of overlapping spectrally varying aerosol properties with other cross sections. A diagnostic is developed for comparing different band choices, and the impact of these choices on the radiative forcing calculated for typical sulfate and biomass aerosols was investigated.
Pressure dependence of the band-gap energy in BiTeI
Güler-Kılıç, Sümeyra; Kılıç, Çetin
2016-01-01
The evolution of the electronic structure of BiTeI, a layered semiconductor with a van der Waals gap, under compression is studied by employing semilocal and dispersion-corrected density-functional calculations. Comparative analysis of the results of these calculations shows that the band-gap energy of BiTeI decreases till it attains a minimum value of zero at a critical pressure, after which it increases again. The critical pressure corresponding to the closure of the band gap is calculated,...
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.
SYSTEM MODELLING OF DTH BROADCASTING AT KA BAND MULTIBEAM SATELLITE SYSTEM OVER INDIA
Directory of Open Access Journals (Sweden)
Swastik Sahoo
2015-12-01
Full Text Available A major application of satellite is broadcasting and in India this is done at Ku band. But with the increase of demand of number of channels Ku band is getting saturated. So, to satisfy this requirement an approach is to go to higher frequency band, i.e. Ka band. As India is allocated with seven fixed GEO locations, so the purpose is to calculate what is the suitable satellite position for India at Ka band, what is the best EIRP available at that position and what will be the smallest ground antenna diameter and satellite antenna diameter at Ka band. Broadcasting is done at 20GHz Ka band downlink frequency. At this frequency, as the signal will face lots of impairments during propagation, so the attenuation caused by variety of factors are discussed here. To overcome the attenuation maximum EIRP is given. The link equation is taken as a reference to calculate quality of the signal, G/T ratio and EIRP of the satellite. The extreme west region of India is being taken as earth station and after some brief calculations all the results are discussed. Out of seven allocated GEO locations, 74⁰E gives best output in terms of minimum loss & small antenna diameters.
Origin of wide-band IP type II bursts
Pohjolainen, S.; Allawi, H.; Valtonen, E.
2013-10-01
. Conclusions: We conclude that in most cases (in 18 out of 25 events) the wide-band IP type II bursts can be plasma emission, formed at or just above the CME leading edge. The results for the remaining seven events might suggest the possibility of a synchrotron source. These events, however, occurred during periods of high solar activity, and coronal conditions affecting the results of the burst height calculations cannot be ruled out. The observed wide and diffuse emission bands may also indicate specific CME leading edge structures and special shock conditions. Figures 2-26 and Table 4 are available in electronic form at http://www.aanda.org
Institute of Scientific and Technical Information of China (English)
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.
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.
Band gap of β-PtO2 from first-principles
Directory of Open Access Journals (Sweden)
Yong Yang
2012-06-01
Full Text Available We studied the band gap of β-PtO2 using first-principles calculations based on density functional theory (DFT. The results are obtained within the framework of the generalized gradient approximation (GGA, GGA+U, GW, and the hybrid functional methods. For the different types of calculations, the calculated band gap increases from ∼0.46 eV to 1.80 eV. In particular, the band gap by GW (conventional and self-consistent calculation shows a tendency of converging to ∼1.25 ± 0.05 eV. The effect of on-site Coulomb interaction on the bonding characteristics is also analyzed.
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.
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
k.p theory of freestanding narrow band gap semiconductor nanowires
Luo, Ning; Liao, Gaohua; Xu, H. Q.
2016-12-01
We report on a theoretical study of the electronic structures of freestanding nanowires made from narrow band gap semiconductors GaSb, InSb and InAs. The nanowires are described by the eight-band k.p Hamiltonians and the band structures are computed by means of the finite element method in a mixture basis consisting of linear triangular elements inside the nanowires and constrained Hermite triangular elements near the boundaries. The nanowires with two crystallographic orientations, namely the [001] and [111] orientations, and with different cross-sectional shapes are considered. For each orientation, the nanowires of the three narrow band gap semiconductors are found to show qualitatively similar characteristics in the band structures. However, the nanowires oriented along the two different crystallographic directions are found to show different characteristics in the valence bands. In particular, it is found that all the conduction bands show simple, good parabolic dispersions in both the [001]- and [111]-oriented nanowires, while the top valence bands show double-maximum structures in the [001]-oriented nanowires, but single-maximum structures in the [111]-oriented nanowires. The wave functions and spinor distributions of the band states in these nanowires are also calculated. It is found that significant mixtures of electron and hole states appear in the bands of these narrow band gap semiconductor nanowires. The wave functions exhibit very different distribution patterns in the nanowires oriented along the [001] direction and the nanowires oriented along the [111] direction. It is also shown that single-band effective mass theory could not reproduce all the band state wave functions presented in this work.
On the origin of the shallow and "replica" bands in FeSe monolayer superconductors
Nekrasov, I. A.; Pavlov, N. S.; Sadovskii, M. V.
2017-03-01
We compare the electronic structures of single FeSe layer films on SrTiO3 substrate (FeSe/STO) and K x Fe2- y Se2 superconductors obtained from extensive LDA and LDA + DMFT calculations with the results of ARPES experiments. It is demonstrated that correlation effects on Fe-3d states are sufficient in principle to explain the formation of the shallow electron-like bands at the M(X)-point. However, in FeSe/STO these effects alone are apparently insufficient for the simultaneous elimination of the hole-like Fermi surface around the Γ-point which is not observed in ARPES experiments. Detailed comparison of ARPES detected and calculated quasiparticle bands shows reasonable agreement between theory and experiment. Analysis of the bands with respect to their origin and orbital composition shows, that for FeSe/STO system the experimentally observed "replica" quasiparticle band at the M-point (usually attributed to forward scattering interactions with optical phonons in SrTiO3 substrate) can be reasonably understood just as the LDA calculated Fe-3d xy band, renormalized by electronic correlations. The only manifestation of the substrate reduces to lifting the degeneracy between Fe-3d xz and Fe-3d yz bands near M-point. For the case of K x Fe2- y Se2 most bands observed in ARPES can also be understood as correlation renormalized Fe-3d LDA calculated bands, with overall semi-quantitative agreement with LDA + DMFT calculations.
Iliotibial band syndrome: evaluation and management.
Strauss, Eric J; Kim, Suezie; Calcei, Jacob G; Park, Daniel
2011-12-01
Iliotibial band syndrome is a common overuse injury typically seen in runners, cyclists, and military recruits. Affected patients report lateral knee pain associated with repetitive motion activities. The diagnosis is usually made based on a characteristic history and physical examination, with imaging studies reserved for cases of recalcitrant disease to rule out other pathologic entities. Several etiologies have been proposed for iliotibial band syndrome, including friction of the iliotibial band against the lateral femoral epicondyle, compression of the fat and connective tissue deep to the iliotibial band, and chronic inflammation of the iliotibial band bursa. The mainstay of treatment is nonsurgical; however, in persistent or chronic cases, surgical management is indicated.
Evolutions of Compaction Bands of Saturated Soils
Institute of Scientific and Technical Information of China (English)
鲁晓兵; 王义华; 崔鹏
2004-01-01
The development of compaction bands in saturated soils, which is coupling-rate, inertial and pore-pressure-dependent, under axisymmetric loading was discussed, using a simple model and a matching technique at the moving boundary of a band. It is shown that the development of compaction bands is dominated by the coupling-rate and pore-pressure effects of material. The soil strength makes the band shrinking, whilst pore pressure diffusion makes the band expand. Numerical simulations were carried out in this paper.
Institute of Scientific and Technical Information of China (English)
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.
Normal mode calculations of trigonal selenium
DEFF Research Database (Denmark)
Hansen, Flemming Yssing; McMurry, H. L.
1980-01-01
symmetry. The intrachain force field is projected from a valence type field including a bond stretch, angle bend, and dihedral torsion. With these coordinates we obtain the strong dispersion of the upper optic modes as observed by neutron scattering, where other models have failed and give flat bands......The phonon dispersion relations for trigonal selenium have been calculated on the basis of a short range potential field model. Electrostatic long range forces have not been included. The force field is defined in terms of symmetrized coordinates which reflect partly the symmetry of the space group....... In this way we have eliminated the ambiguity in the choice of valence coordinates, which has been a problem in previous models which used valence type interactions. Calculated sound velocities and elastic moduli are also given. The Journal of Chemical Physics is copyrighted by The American Institute...
Radioprotection calculations for MEGAPIE.
Zanini, L
2005-01-01
The MEGAwatt PIlot Experiment (MEGAPIE) liquid lead-bismuth spallation neutron source will commence operation in 2006 at the SINQ facility of the Paul Scherrer Institut. Such an innovative system presents radioprotection concerns peculiar to a liquid spallation target. Several radioprotection issues have been addressed and studied by means of the Monte Carlo transport code, FLUKA. The dose rates in the room above the target, where personnel access may be needed at times, from the activated lead-bismuth and from the volatile species produced were calculated. Results indicate that the dose rate level is of the order of 40 mSv h(-1) 2 h after shutdown, but it can be reduced below the mSv h(-1) level with slight modifications to the shielding. Neutron spectra and dose rates from neutron transport, of interest for possible damage to radiation sensitive components, have also been calculated.
Inter-Band Radiometric Comparison and Calibration of ASTER Visible and Near-Infrared Bands
Directory of Open Access Journals (Sweden)
Kenta Obata
2015-11-01
Full Text Available The present study evaluates inter-band radiometric consistency across the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER visible and near-infrared (VNIR bands and develops an inter-band calibration algorithm to improve radiometric consistency. Inter-band radiometric comparison of current ASTER data shows a root mean square error (RMSE of 3.8%–5.7% among radiance outputs of spectral bands due primarily to differences between calibration strategies of the NIR band for nadir-looking (Band 3N and the other two bands (green and red bands, corresponding to Bands 1 and 2. An algorithm for radiometric calibration of Bands 2 and 3N with reference to Band 1 is developed based on the band translation technique and is used to obtain new radiometric calibration coefficients (RCCs for sensor sensitivity degradation. The systematic errors between radiance outputs are decreased by applying the derived RCCs, which result in reducing the RMSE from 3.8%–5.7% to 2.2%–2.9%. The remaining errors are approximately equal to or smaller than the intrinsic uncertainties of inter-band calibration derived by sensitivity analysis. Improvement of the radiometric consistency would increase the accuracy of band algebra (e.g., vegetation indices and its application. The algorithm can be used to evaluate inter-band radiometric consistency, as well as for the calibration of other sensors.
Knot strength of nylon-band cerclage.
Kirby, B M; Wilson, J W
1989-12-01
Nylon bands of five sizes were tested to failure using a splint circular jaw mounted on a tensile testing machine. Four treatment groups of each of the five sizes were tested: as supplied by the manufacturer, ethylene oxide sterilized, autoclave sterilized, and saline-soaked. Comparisons were made between groups and to previously reported results of similar testing of stainless steel wire of three sizes. All the bands failed at the lock mechanism. Knot strength increased with increased size of nylon band. There was no difference between untreated and ethylene oxide sterilized bands, whereas bands subjected to autoclaving or saline soaking failed at less force. The knot strength of all the treatment groups in the three smaller sizes of bands was less than twist-knotted 0.8-mm wire cerclage; and when soaked in saline for 24 hours, the knot strength of the two largest size bands dropped to less than 1.2-mm twist-knotted wire.
Wintucky, Edwin G.; Simons, Rainee N.
2015-01-01
This paper presents the design, fabrication and test results for a novel waveguide multimode directional coupler (MDC). The coupler, fabricated from two dissimilar frequency band waveguides, is capable of isolating power at the second harmonic frequency from the fundamental power at the output port of a traveling-wave tube (TWT) amplifier. Test results from proof-of-concept demonstrations are presented for a Ku-band/Ka-band MDC and a Ka-band/E-band MDC. In addition to power measurements at harmonic frequencies, a potential application of the MDC is in the design of a satellite borne beacon source for atmospheric propagation studies at millimeter-wave (mm-wave) frequencies (Ka-band and E-band).
PIC: Protein Interactions Calculator.
Tina, K G; Bhadra, R; Srinivasan, N
2007-07-01
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 bonds, interactions between hydrophobic residues, ionic interactions, hydrogen bonds, aromatic-aromatic interactions, aromatic-sulphur interactions and cation-pi interactions within a protein or between proteins in a complex. Interactions are calculated on the basis of standard, published criteria. The identified interactions between residues can be visualized using a RasMol and Jmol interface. The advantage with PIC server is the easy availability of inter-residue interaction calculations in a single site. It also determines the accessible surface area and residue-depth, which is the distance of a residue from the surface of the protein. User can also recognize specific kind of interactions, such as apolar-apolar residue interactions or ionic interactions, that are formed between buried or exposed residues or near the surface or deep inside.
Usui, Hidetomo; Kuroki, Kazuhiko
2017-04-01
We study the relationship between the shape of the electronic band structure and the thermoelectric properties. In order to study the band shape dependence of the thermoelectric properties generally, we first adopt models with band structures having the dispersion E ( k ) ˜ | k | n with n = 2, 4, and 6. We consider one-, two-, and three-dimensional systems and calculate the thermoelectric properties using the Boltzmann equation approach within the constant quasi-particle lifetime approximation. n = 2 corresponds to the usual parabolic band structure, while the band shape for n = 4 and 6 has a flat portion at the band edge, so that the density of states diverges at the bottom of the band. We call this kind of band structure the "pudding mold type band". n ≥ 4 belong to the pudding mold type band, but since the density of states diverges even for n = 2 in the one dimensional system, this is also categorized as the pudding mold type. Due to the large density of states and the rapid change of the group velocity around the band edge, the spectral conductivity of the pudding mold type band structures becomes larger than that of the usual parabolic band structures. It is found that the pudding mold type band has a coexistence of a large Seebeck coefficient and a large electric conductivity and a small Lorenz number in the Wiedemann-Franz law due to the specific band shape. We also find that the low dimensionality of the band structure can contribute to large electronic conductivity and hence a small Lorenz number. We conclude that the pudding mold type band, especially in low dimensional systems, can enhance not only the power factor but also the dimensionless figure of merit due to stronger reduction of the Lorenz number.
Energy Technology Data Exchange (ETDEWEB)
Nagoya, A; Asahi, R [Toyota Central R and D Laboratories, Incorporated, Nagakute, Aichi 480-1192 (Japan); Kresse, G, E-mail: e1405@mosk.tytlabs.co.jp [Faculty of Physics, Universitaet Wien and Center for Computational Materials Science, Sensengasse 8/12, A-1090, Wien (Austria)
2011-10-12
First-principles calculations of the band offsets between Cu{sub 2}ZnSnS{sub 4} (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.
Energy Technology Data Exchange (ETDEWEB)
Gladysiewicz, M.; Wartak, M. S. [Faculty of Fundamental Problems of Technology, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland); Department of Physics and Computer Science, Wilfrid Laurier University, Waterloo, Ontario N2L 3C5 (Canada); Kudrawiec, R. [Faculty of Fundamental Problems of Technology, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland)
2015-08-07
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 × 10{sup 18 }cm{sup −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/Ga{sub 0.47}In{sub 0.53}As/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.
Variants of lumbosacral elastic band.
Directory of Open Access Journals (Sweden)
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.
Ireland, P J; Wagner, S; Kazmerski, L L; Hulstrom, R L
1979-05-11
SOLTRAN is a flexible computer model for the direct solar beam intensity spectrum at the earth's surface. It has been derived by combining the extra-terrestrial solar spectrum with the atmospheric transmittance spectrum. Application of SOLTRAN to the calculation of the potential efficiency of photovoltaic cells demonstrates the effect of atmospheric absorption bands. These bands prevent unequivocal assignment of optimum energy gap values.
Wavelength influence in sub-pixel temperature retrieval using the dual-band technique
Directory of Open Access Journals (Sweden)
M. F. Buongiorno
2006-06-01
Full Text Available The thermal model proposed by Crisp and Baloga (1990 for active lava flows considers thermal flux as a function of the fractional area of two thermally distinct radiant surfaces. In this model, the larger surface area corresponds to the cooler crust of the flow and the other, much smaller to fractures in the crust. These cracks temperature is much higher than the crust one and approaches the temperature of the molten or plastic interior flow. The dual-band method needs two distinct SWIR (short wave infrared bands to formulate a two equations system from the simultaneous solution of the Planck equation in each band. The system solutions consist in the crust temperature and the fractional area of the hot component. The dual band technique originally builds on data acquired by sensors (such as Landsat TM with two SWIR bands only. The use of hyperspectral imaging spectrometers allows us to test the dual-band technique using different wavelengths in the SWIR range of the spectrum. DAIS 7915 is equipped with 40 bands into the range 1.54-2.49 nm which represent potential input in dual band calculation. This study aims to compare results derived by inserting assorted couples of wavelengths into the equation system. The analysis of these data provides useful information on dual-band technique accuracy.
Symmetry-Driven Band Gap Engineering in Hydrogen Functionalized Graphene.
Jørgensen, Jakob Holm; Čabo, Antonija Grubišić; Balog, Richard; Kyhl, Line; Groves, Michael N; Cassidy, Andrew Martin; Bruix, Albert; Bianchi, Marco; Dendzik, Maciej; Arman, Mohammad Alif; Lammich, Lutz; Pascual, José Ignacio; Knudsen, Jan; Hammer, Bjørk; Hofmann, Philip; Hornekaer, Liv
2016-12-27
Band gap engineering in hydrogen functionalized graphene is demonstrated by changing the symmetry of the functionalization structures. Small differences in hydrogen adsorbate binding energies on graphene on Ir(111) allow tailoring of highly periodic functionalization structures favoring one distinct region of the moiré supercell. Scanning tunneling microscopy and X-ray photoelectron spectroscopy measurements show that a highly periodic hydrogen functionalized graphene sheet can thus be prepared by controlling the sample temperature (Ts) during hydrogen functionalization. At deposition temperatures of Ts = 645 K and above, hydrogen adsorbs exclusively on the HCP regions of the graphene/Ir(111) moiré structure. This finding is rationalized in terms of a slight preference for hydrogen clusters in the HCP regions over the FCC regions, as found by density functional theory calculations. Angle-resolved photoemission spectroscopy measurements demonstrate that the preferential functionalization of just one region of the moiré supercell results in a band gap opening with very limited associated band broadening. Thus, hydrogenation at elevated sample temperatures provides a pathway to efficient band gap engineering in graphene via the selective functionalization of specific regions of the moiré structure.
Band description of materials with localizing orbitals
Energy Technology Data Exchange (ETDEWEB)
Koelling, D.D.
1986-03-01
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 Ll/sub 2/ 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.
Giemsa C-banding of Barley Chromosomes. I: Banding Pattern Polymorphism
DEFF Research Database (Denmark)
Linde-Laursen, Ib
1978-01-01
Twenty barley (Hordeum vulgare) lines studied had a common basic chromosome banding pattern. Most bands ranged from medium to very small in size. The most conspicuous banding occurred at or near the centromeres, in the proximal, intercalary parts of most chromosome arms and beside the secondary c...... 7. Seventeen differently banded karyotypes were found. Some banding pattern polymorphisms can be used in cytological and cytogenetic studies....
Theoretical study on the two-band degenerate-gaps superconductors: Application to SrPt3P
Huang, Hai; Hou, Li-Chao; Zhao, Bin-Peng
2016-09-01
We study the magnetic properties of two-band degenerate-gaps superconductors with two-band isotropic Ginzburg-Landau theory. The exact solutions of upper critical field and London penetration depth are obtained, and the calculations reproduce the experimental data of the recently observed superconducting crystal SrPt3P in a broad temperature range. It directly underlies that SrPt3P is a multi-band superconductor with equal gaps in two Fermi surface sheets.
An experimental investigation of low-frequency noise in 8-mm-band Gunn-diode oscillators
Kravtsov, I. A.; Malyshev, V. M.; Meshcheriakov, A. V.
1989-07-01
The noise characteristics of Ka-band Gunn oscillators are studied. The dependences of the frequency fluctuations on the SWR and load phases are analyzed. A comparison of the noise characteristics of Ka- and X-band Gunn oscillators shows that their fluctuation levels are about the same if they are calculated at the same oscillation frequency. The amplitude fluctuation is 10 dB lower in Ka-band oscillators.
Microwave emulations and tight-binding calculations of transport in polyacetylene
Stegmann, Thomas; Franco-Villafañe, John A.; Ortiz, Yenni P.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.
2017-01-01
A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene.
Band structure and optical transitions in LaFeO3: theory and experiment.
Scafetta, Mark D; Cordi, Adam M; Rondinelli, James M; May, Steven J
2014-12-17
The optical absorption properties of LaFeO(3) (LFO) have been calculated using density functional theory and experimentally measured from several high quality epitaxial films using variable angle spectroscopic ellipsometry. We have analyzed the calculated absorption spectrum using different Tauc models and find the model based on a direct-forbidden transition gives the best agreement with the ab initio band gap energies and band dispersions. We have applied this model to the experimental data and determine the band gap of epitaxial LFO to be ∼2.34 eV, with a slight dependence on strain state. This approach has also been used to analyze the higher indirect transition at ∼3.4 eV. Temperature dependent ellipsometry measurements further confirm our theoretical analysis of the nature of the transitions. This works helps to provide a general approach for accurate determination of band gaps and transition energies in complex oxide materials.
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).
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
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 $\\textrm{MoS}_2$.
Zero Temperature Hope Calculations
Energy Technology Data Exchange (ETDEWEB)
Rozsnyai, B F
2002-07-26
The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task
Linewidth calculations and simulations
Strandberg, Ingrid
2016-01-01
We are currently developing a new technique to further enhance the sensitivity of collinear laser spectroscopy in order to study the most exotic nuclides available at radioactive ion beam facilities, such as ISOLDE at CERN. The overall goal is to evaluate the feasibility of the new method. This report will focus on the determination of the expected linewidth (hence resolution) of this approach. Different effects which could lead to a broadening of the linewidth, e.g. the ions' energy spread and their trajectories inside the trap, are studied with theoretical calculations as well as simulations.
Angarita, Fernando A.; University Health Network; Acuña, Sergio A.; Mount Sinai Hospital; Jimenez, Carolina; University of Toronto; Garay, Javier; Pontificia Universidad Javeriana; Gömez, David; University of Toronto; Domínguez, Luis Carlos; Pontificia Universidad Javeriana
2010-01-01
Acute calculous cholecystitis is the most important cause of cholecystectomies worldwide. We review the physiopathology of the inflammatory process in this organ secondary to biliary tract obstruction, as well as its clinical manifestations, workup, and the treatment it requires. La colecistitis calculosa aguda es la causa más importante de colecistectomías en el mundo. En esta revisión de tema se resume la fisiopatología del proceso inflamatorio de la vesículabiliar secundaria a la obstru...
Calculations in furnace technology
Davies, Clive; Hopkins, DW; Owen, WS
2013-01-01
Calculations in Furnace Technology presents the theoretical and practical aspects of furnace technology. This book provides information pertinent to the development, application, and efficiency of furnace technology. Organized into eight chapters, this book begins with an overview of the exothermic reactions that occur when carbon, hydrogen, and sulfur are burned to release the energy available in the fuel. This text then evaluates the efficiencies to measure the quantity of fuel used, of flue gases leaving the plant, of air entering, and the heat lost to the surroundings. Other chapters consi
Fourier transform Raman assignment of guaiacyl and syringyl marker bands for lignin determination
Takayama, Miyuki; Johjima, Toru; Yamanaka, Takeshi; Wariishi, Hiroyuki; Tanaka, Hiroo
1997-09-01
A near infrared fourier transform Raman (NIR-FTR) spectroscopic technique was utilized to characterize lignin in wood. The Raman bands for CC stretching derived from 4-hydroxy-3-methoxyphenyl (guaiacyl) nuclei and from 3,5-dimethoxy-4-hydroxyphenyl (syringyl) nuclei exist independently. The NIR-FTR analysis of a series of lignin model compounds indicated that a syringyl band was shifted to a lower frequency compared to a guaiacyl band. This shift was also observed in chemically synthesized lignin (DHP). Syringyl DHP, in which all the aromatic nuclei consist of syringyl type, exhibited a CC stretching band at 1594 cm -1, while guaiacyl DHP exhibited the band at 1599 cm -1. These bands were designated as syringyl and guaiacyl marker bands, respectively. Chemical and physical treatment of hardwood and softwood exhibited different characteristics. One of the reasons is the chemical structure of lignin. Softwood mainly contains only guaiacyl lignin, while hardwood contains both guaiacyl and syringyl lignin, and the syringyl/guaiacyl ( S/G) ratio varies among species. Under high-resolution conditions (1 cm -1), the NIR-FTR spectra of 10 hardwoods (wood meal samples) revealed that both syringyl and guaiacyl marker bands existed. On the other hand, the spectra of softwoods contained only a guaiacyl marker bands existed. On the other hand, the spectra of softwoods contained only a guaiacyl marker band. The S/G ratio in hardwood calculated from the peak area intensity ratio of two marker bands shows a linear relationship with the S/G ratio obtained from conventional nitrobenzene oxidation analysis with the correlation factor>0.96. Furthermore, if peak component separation analysis was combined, low-resolution spectral data gave a similar S/G ratio. Either syringyl of guaiacyl marker bands can be assigned in the NIR-FTR spectra of wood blocks (saw-cut surface). This spectral technique may provide an easy-handling and non-destructive analytical method for lignin
Shimizu, Y R; Shimizu, Yoshifumi R.; Matsuyanagi, Kenichi
2000-01-01
Diabatic description of rotational bands provides a clear-cut picture for understanding the back-bending phenomena, where the internal structure of the yrast band changes dramatically as a function of angular momentum. A microscopic framework to obtain the diabatic bands within the mean-field approximation is presented by making use of the selfconsistent collective coordinate method. Applying the framework, both the ground state rotational bands and the Stockholm bands are studied systematically for the rare-earth deformed nuclei. An overall agreement has been achieved between the calculated and observed rotational spectra. It is also shown that the inclusion of the double-stretched quadrupole-pairing interaction is crucial to obtain an overall agreement for the even-odd mass differences and the rotational spectra simultaneously.
Chen, Ping; Chen, Haijie; Qin, Mingsheng; Yang, Chongyin; Zhao, Wei; Liu, Yufeng; Zhang, Wenqing; Huang, Fuqiang
2013-06-01
The indium thiospinels In2S3 and MgIn2S4 are promising host for the intermediated band (IB) photovoltaic materials due to their ideal band gap value. Here, the optical properties and electronic structure of Fe-doped In2S3 and MgIn2S4 have been investigated. All the Fe-substituted semiconductors exhibit two additional absorption bands at about 0.7 and 1.25 eV, respectively. The results of first-principles calculations revealed that the Fe substituted at the octahedral In site would introduce a partially filled IB into the band gap. Thanks to the formation of IB, the Fe-substituted semiconductors have the ability to absorb the photons with energies below the band gap. With the wide-spectrum absorption of solar energy, these materials possess potential applications in photovoltaic domain.
Energy Technology Data Exchange (ETDEWEB)
Sedghi, Aliasghar [Islamic Azad University, Shabestar (Iran, Islamic Republic of); Valiaghaie, Soma [Islamic Azad University, Sanandaj (Iran, Islamic Republic of); Soufiani, Ahad Rounaghi [Islamic Azad University, Sufian (Iran, Islamic Republic of)
2014-10-15
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.
Sedghi, Aliasghar; Valiaghaie, Soma; Soufiani, Ahad Rounaghi
2014-10-01
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.