Emission bands of phosphorus and calculation of band structure of rare earth phosphides
International Nuclear Information System (INIS)
Al'perovich, G.I.; Gusatinskij, A.N.; Geguzin, I.I.; Blokhin, M.A.; Torbov, V.I.; Chukalin, V.I.; AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem)
1977-01-01
The method of x-ray emission spectroscopy has been used to investigate the electronic structure of monophosphides of rare-earth metals (REM). The fluorescence K bands of phosphorus have been obtained in LaP, PrP, SmP, GdP, TbP, DyP, HoP, ErP, TmP, YbP, and LuP and also the Lsub(2,3) bands of phosphorus in ErP, TmP, YbP, and LuP. Using the Green function technique involving the muffin-tin potential, the energy spectrum for ErP has been calculated in the single-electron approximation. The hystogram of electronic state distribution N(E) is compared with the experimental K and Lsub(2,3) bands of phosphorus in ErP. The agreement between the main details of N(E) and that of x-ray spectra allows to state that the model used provides a good description of the electron density distribution in crystals of REM monophosphides. In accordance with the character of the N(E) distribution the compounds under study are classified as semimetals or semiconductors with a very narrow forbidden band
The LDA+U calculation of electronic band structure of GaAs
Energy Technology Data Exchange (ETDEWEB)
Bahuguna, B. P., E-mail: pk.svnit@gmail.com; Sharma, R. O.; Saini, L. K. [Applied Physics Department, Sardar Vallabhbhai National Institute of Technology, Surat-395007 (India)
2016-05-06
We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.
Dielectric band structure of crystals: General properties, and calculations for silicon
International Nuclear Information System (INIS)
Car, R.; Baroni, S.; Tosatti, E.; Leelaprute, S.
1981-02-01
We shift the dielectric band structure method, orginially proposed by Baldereschi and Tosatti for the description of microscopic electronic screening in crystals. Some general properties are examined first, including the requirements of causality and stability. The specific test case of silicon is then considered. Dielectric bands are calculated, according to several different prescriptions for the construction of the dielectric matrix. It is shown that the results allow a very direct appraisal of the screening properties of the system, as well as of the quality of the dielectric model adopted. The electronic charge displacement induced by γsub(25') and X 3 phonon-like displacements of the atoms is also calculated and compared with the results of existent full self-consistent calculations. Conclusions are drawn on the relative accuracies of the dielectric band structures. (author)
Band structure calculations for dilute nitride quantum wells under compressive or tensile strain
International Nuclear Information System (INIS)
Carrere, H; Marie, X; Barrau, J; Amand, T; Bouzid, S Ben; Sallet, V; Harmand, J-C
2004-01-01
We have calculated the band structure of InGaAsN/GaAs(N)/GaAs compressively strained quantum wells (QW) emitting at 1.3 μm using the band anticrossing model and an eight-band kp Hamiltonian. The calculated interband optical transition energies have been compared to the experimental ones deduced from photocurrent, photoluminescence and excitation of photoluminescence spectroscopy experiments and measured laser characteristics extracted from the recent literature. Because of the high compressive strain in the QW, strain-compensated structures may be required in order to grow stable multiple QWs; in view of this we have studied the band structure of InGaAsN/GaAsP/GaAs QWs emitting at 1.3 μm. Dilute nitride structures also offer the possibility of growing tensile strained QW lasers on InP substrate emitting in the 1.55 μm emission wavelength range. In order to evaluate the potentialities of such structures we have determined the band characteristics of InGaAsN/InGaAsP/InP heterostructures with a TM polarized fundamental transition
Energy Technology Data Exchange (ETDEWEB)
Kokabi, Alireza; Zandi, Hesam; Khorasani, Sina [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of); Fardmanesh, Mehdi [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of)], E-mail: fardmanesh@sharif.edu
2007-09-01
We have performed a numerical solution for band structure of an Abrikosov vortex lattice in type-II superconductors forming a periodic array in two dimensions for applications of incorporating the photonic crystals concept into superconducting materials with possibilities for optical electronics. The implemented numerical method is based on the extensive numerical solution of the Ginzburg-Landau equation for calculating the parameters of the two-fluid model and obtaining the band structure from the permittivity, which depends on the above parameters and the frequency. This is while the characteristics of such crystals highly vary with an externally applied static normal magnetic field, leading to nonlinear behavior of the band structure, which also has nonlinear dependence on the temperature. The similar analysis for every arbitrary lattice structure is also possible to be developed by this approach as presented in this work. We also present some examples and discuss the results.
Band-structure calculations for the 3d transition metal oxides in GW
Lany, Stephan
2013-02-01
Many-body GW calculations have emerged as a standard for the prediction of band gaps, band structures, and optical properties for main-group semiconductors and insulators, but it is not well established how predictive the GW method is in general for transition metal (TM) compounds. Surveying the series of 3d oxides within a typical GW approach using the random-phase approximation reveals mixed results, including cases where the calculated band gap is either too small or too large, depending on the oxidation states of the TM (e.g., FeO/Fe2O3, Cu2O/CuO). The problem appears to originate mostly from a too high average d-orbital energy, whereas the splitting between occupied and unoccupied d symmetries seems to be reasonably accurate. It is shown that augmenting the GW self-energy by an attractive (negative) and occupation-independent on-site potential for the TM d orbitals with a single parameter per TM cation can reconcile the band gaps for different oxide stoichiometries and TM oxidation states. In Cu2O, which is considered here in more detail, standard GW based on wave functions from initial density or hybrid functional calculations yields an unphysical prediction with an incorrect ordering of the conduction bands, even when the magnitude of the band gap is in apparent agreement with experiment. The correct band ordering is restored either by applying the d-state potential or by iterating the wave functions to self-consistency, which both have the effect of lowering the Cu-d orbital energy. While it remains to be determined which improvements over standard GW implementations are needed to achieve an accurate ab initio description for a wide range of transition metal compounds, the application of the empirical on-site potential serves to mitigate the problems specifically related to d states in GW calculations.
k.p Parameters with Accuracy Control from Preexistent First-Principles Band Structure Calculations
Sipahi, Guilherme; Bastos, Carlos M. O.; Sabino, Fernando P.; Faria Junior, Paulo E.; de Campos, Tiago; da Silva, Juarez L. F.
The k.p method is a successful approach to obtain band structure, optical and transport properties of semiconductors. It overtakes the ab initio methods in confined systems due to its low computational cost since it is a continuum method that does not require all the atoms' orbital information. From an effective one-electron Hamiltonian, the k.p matrix representation can be calculated using perturbation theory and the parameters identified by symmetry arguments. The parameters determination, however, needs a complementary approach. In this paper, we developed a general method to extract the k.p parameters from preexistent band structures of bulk materials that is not limited by the crystal symmetry or by the model. To demonstrate our approach, we applied it to zinc blende GaAs band structure calculated by hybrid density functional theory within the Heyd-Scuseria-Ernzerhof functional (DFT-HSE), for the usual 8 ×8 k.p Hamiltonian. Our parameters reproduced the DFT-HSE band structure with great accuracy up to 20% of the first Brillouin zone (FBZ). Furthermore, for fitting regions ranging from 7-20% of FBZ, the parameters lie inside the range of values reported by the most reliable studies in the literature. The authors acknowledge financial support from the Brazilian agencies CNPq (Grant #246549/2012-2) and FAPESP (Grants #2011/19333-4, #2012/05618-0 and #2013/23393-8).
Ab initio electronic band structure calculation of InP in the wurtzite phase
Dacal, Luis C. O.; Cantarero, Andrés
2011-05-01
We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a=0.4150 nm, c=0.6912 nm, and an internal parameter u=0.371, showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actual wurtzite structure is compressed (-1.3%) in plane and expanded (0.7%) along the c-direction. The value of the calculated band gaps agrees well with recent optical experiments. The calculations are also consistent with the optical transitions found using polarized light.
Electronic band structure and magnetism of Fe16N2 calculated by the FLAPW method
Tanaka, Hirofumi; Harima, Hisatomo; Yamamoto, Tetsuya; Katayama-Yoshida, Hiroshi; Nakata, Yoshiyuki; Hirotsu, Yoshihiko
2000-12-01
Electronic band structure calculations based on the full-potential linear augmented plane-wave method have been performed for Fe16N2. The calculations are performed with the crystal parameters recently refined [H. Tanaka et al., Acta Mater. 45, 1401 (1997)] in addition to the previous reported structure [K. H. Jack, Proc. R. Soc. London, Ser. A 208, 200 (1951)]. Jack's model (J model) led to the model of Tanaka et al. (T model), where Fe atoms at the 8h site shift to N atoms along the [110] direction. The calculated average moment per Fe atom for the T model is slightly smaller than that for the J model. We cannot theoretically expect a large magnetic moment based on any Fe16N2 structure. The presence of another material that has a large magnetic moment must be considered to explain the large magnetic moment of the Fe-N system.
Calculation of the band structure of 2d conducting polymers using the network model
International Nuclear Information System (INIS)
Sabra, M. K.; Suman, H.
2007-01-01
the network model has been used to calculate the band structure the gap energy and Fermi level of conducting polymers in two dimensions. For this purpose, a geometrical classification of possible polymer chains configurations in two dimensions has been introduced leading to a classification of the unit cells based on the number of bonds in them. The model has been applied to graphite in 2D, represented by a three bonds unit cell, and, as a new case, the anti-parallel Polyacetylene chains (PA) in two dimensions, represented by a unit cell with four bons. The results are in good agreement with the first principles calculations. (author)
Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method
International Nuclear Information System (INIS)
Osadchy, A V; Obraztsova, E D; Volotovskiy, S G; Golovashkin, D L; Savin, V V
2016-01-01
In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars. (paper)
Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities
Popescu, Voicu; Zunger, Alex
2012-02-01
The supercell approach to defects and alloys has circumvented the limitations of those methods that insist on using artificially high symmetry, yet this step usually comes at the cost of abandoning the language of E versus k⃗ band dispersion. Here we describe a computational method that maps the energy eigenvalues obtained from large supercell calculations into an effective band structure (EBS) and recovers an approximate E(k⃗) for alloys. Making use of supercells allows one to model a random alloy A1-xBxC by occupying the sites A and B via a coin-toss procedure, affording many different local environments (polymorphic description) to occur. We present the formalism and implementation details of the method and apply it to study the evolution of the impurity band appearing in the dilute GaN:P alloy. We go beyond the perfectly random case, realizing that many alloys may have nonrandom microstructures, and investigate how their formation is reflected in the EBS. It turns out that the EBS is extremely sensitive in determining the critical disorder level for which delocalized states start to appear in the intermediate band. In addition, the EBS allows us to identify the role played by atomic relaxation in the positioning of the impurity levels.
Gui, Gui; Li, Jin; Zhong, Jianxin
2009-10-01
We reply to the Comment by Farjam and Rafii-Tabar [Phys. Rev. B 80, 167401 (2009)] on our paper [Phys. Rev. B 78, 075435 (2008)]. We show that the gap opening found in our paper is due to the use of a small number of k points in the calculation which prevents revealing the sharp contact of the two bands near K or R . Once a large number of k points is used, the density-functional theory (DFT) VASP codes give the same conclusion as obtained by Farjam and Rafii-Tabar by using the QUANTUM-ESPRESSO codes, namely, there is no gap opening in the band structure of graphene under small planar strain. We also point out that all other results in our paper remain correct, except for the conclusion of the gap opening. The results demonstrate the importance of using a large number of k points for determining the gap width of the band structure of graphene under strain as well as the validity of the DFT VASP codes for the system.
International Nuclear Information System (INIS)
Hanke, M.; Hennig, D.; Kaschte, A.; Koeppen, M.
1988-01-01
The energy band structure of cadmium telluride and mercury telluride materials is investigated by means of the tight-binding (TB) method considering relativistic effects and the spin-orbit interaction. Taking into account relativistic effects in the method is rather simple though the size of the Hamilton matrix doubles. Such considerations are necessary for the interesting small-interstice semiconductors, and the experimental results are reflected correctly in the band structures. The transformation behaviour of the eigenvectors within the Brillouin zone gets more complicated, but is, nevertheless, theoretically controllable. If, however, the matrix elements of the Green operator are to be calculated, one has to use formula manipulation programmes in particular for non-diagonal elements. For defect calculations by the Koster-Slater theory of scattering it is necessary to know these matrix elements. Knowledge of the transformation behaviour of eigenfunctions saves frequent diagonalization of the Hamilton matrix and thus permits a numerical solution of the problem. Corresponding results for the sp 3 basis are available
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.
Tan, Chih-Shan; Huang, Michael H
2017-09-04
Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Neckel, A.; Schwarz, K.; Eibler, R.; Weinberger, P.; Rastl, P.
1975-01-01
The nature of chemical binding for some transition metal compounds (ScN, ScO, TiC, TiN, Tio, VC, VN, VO) with NaCl structure is discussed in terms of energy band structure calculations. The discussion is based on the wave functions and energy eigenvalues, as calculated by the 'Quasi self sonsistent APW method' as well as on the energy eigen values and eigen vectors resulting from the Slater-Koster LCAO-Tight binding interpolation scheme. The LCAO-TB l-like partial density of states can be used to analyse the valence bands. This analysis shows, that the deepest valence band has predominantly s-character. The following bands, which can be derived in essence from the atomic 2p states of the of the non metal are characterized not only by the partial p-like density of states but also by a substantial contribution from the d-like partial density of states, which is decreasing going from a particular Carbide to the corresponding Oxide. For the valence bands, which can be associated with the atomic 3d states of the metal, the density of states exhibits besides the partial d-density of states small contributions from the partial p-like density of states. The decomposition of the d-like partial density of states into an esub(g)-like and a tsub(2g)-like contribution is discussed. By analyzing the APW crystal wave functions the partial l-like charges inside each atomic sphere can be obtained. If the APW total charges within the atomic spheres are compared with the charges of a hypothetical crystal, which correspond to a superposition of the charge densities of the neutral atoms, a transfer of electrons from the metal to the non-metal sphere is found for all compounds under investigation. (orig.) [de
Photonic band structure computations.
Hermann, D; Frank, M; Busch, K; Wolfle, P
2001-01-29
We introduce a novel algorithm for band structure computations based on multigrid methods. In addition, we demonstrate how the results of these band structure calculations may be used to compute group velocities and effective photon masses. The results are of direct relevance to studies of pulse propagation in such materials.
Electronic band structure of a type-II ‘W’ quantum well calculated by an eight-band k · p model
International Nuclear Information System (INIS)
Yu Xiu; Wang Qing; Wei Xin; Chen Liang-Hui; Gu Yong-Xian
2011-01-01
In this paper, we present an investigation of type-II ‘W’ quantum wells for the InAs/Ga 1−x In x Sb/AlSb family, where ‘W’ denotes the conduction profile of the material. We focus our attention on using the eight-band k · p model to calculate the band structures within the framework of finite element method. For the sake of clarity, the simulation in this paper is simplified and based on only one period—AlSb/InAs/Ga 1−x In x Sb/InAs/AlSb. The obtained numerical results include the energy levels and wavefunctions of carriers. We discuss the variations of the electronic properties by changing several important parameters, such as the thickness of either InAs or Ga 1−x In x Sb layer and the alloy composition in Ga 1−x In x Sb separately. In the last part, in order to compare the eight-band k · p model, we recalculate the conduction bands of the ‘W’ structure using the one-band k · p model and then discuss the difference between the two results, showing that conduction bands are strongly coupled with valence bands in the narrow band gap structure. The in-plane energy dispersions, which illustrate the suppression of the Auger recombination process, are also obtained. (general)
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.
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.
First-principles energy band calculation for CaBi{sub 2}O{sub 4} with monoclinic structure
Energy Technology Data Exchange (ETDEWEB)
Nakamura, Hiroyuki; Ishii, Shin' ichirou [Integrated Arts and Science, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985 (Japan); Yamada, Kenji [Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985 (Japan); Matsushima, Shigenori, E-mail: smatsu@kct.ac.jp [Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985 (Japan); Arai, Masao [Computational Materials Science Center (CMSC), National Institute of Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044 (Japan); Kobayashi, Kenkichiro [Department of Materials Science, Shizuoka University, 3-5-1 Johoku, Hamamatsu 432-8011 (Japan)
2010-05-15
The electronic structure of CaBi{sub 2}O{sub 4} is calculated by a GGA approach. The valence band maximum is approximately located at the {Gamma}-point or the Y-point and the conduction band minimum at the V-point. This means that CaBi{sub 2}O{sub 4} is an indirect energy gap material. The conduction band is composed of Bi 6p-O 2p interaction. On the other hand, the valence band can be divided into two energy regions ranging from -9.92 to -7.40 eV (lower valence band) and -4.69 to 0 eV (upper valence band). The former is mainly constructed from Bi 6s states interacting slightly with O 2s and 2p states, and the latter consists of O 2p states hybridizing with Bi 6s and 6p states. The states near the valence band maximum are strongly localized and the mobility of holes generated by band gap excitation is predicted to be fairly low.
Application of the new LDA+GTB method for the band structure calculation of n-type cuprates
International Nuclear Information System (INIS)
Korshunov, M.M.; Ovchinnikov, S.G.; Gavrichkov, V.A.; Nekrasov, I.A.; Pchelkina, Z.V.; Anisimov, V.I.
2006-01-01
A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd 2 CuO 4 . The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd 2 CuO 4 , this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data
Electron momentum density and band structure calculations of {alpha}- and {beta}-GeTe
Energy Technology Data Exchange (ETDEWEB)
Vadkhiya, Laxman [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Arora, Gunjan [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313002, Rajasthan (India); Rathor, Ashish [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)
2011-12-15
We have measured isotropic experimental Compton profile of {alpha}-GeTe by employing high energy (662 keV) {gamma}-radiation from a {sup 137}Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of {alpha}- and {beta}-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT. - Highlights: > Compton profile of {alpha}-GeTe using a 20 Ci {sup 137}Cs Compton spectrometer. > Compared experimental Compton data with density functional theory. > Reported energy bands and density of states of {alpha}- and {beta}-GeTe. > EVED profiles analysed to check the covalent character.
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
DEFF Research Database (Denmark)
Christensen, N. Egede; Feuerbacher, B.
1974-01-01
of photoemission spectra from W single crystals. The nondirect as well as the direct models for bulk photoemission processes are investigated. The emission from the three low-index surfaces (100), (110), and (111) exhibits strong dependence on direction and acceptance cone. According to the present band model...... there should essentially be no emission normal to the (110) face for photon energies between 9.4 and 10.6 eV. Experimental observation of emission in this gap, however, implies effects not included in the simple bulk models. In particular, effects arising from surface emission have been considered, i.......e., emission of those electrons which are excited in a single-step process from initial states near the surface to final states outside the crystal. The electrons that are emitted from the surface in directions perpendicular to the crystal planes carry information on the one-dimensional surface density...
Calculation of wakefields in a 17 GHz beam-driven photonic band-gap accelerator structure
Directory of Open Access Journals (Sweden)
Min Hu
2013-02-01
Full Text Available We present the theoretical analysis and computer simulation of the wakefields in a 17 GHz photonic band-gap (PBG structure for accelerator applications. Using the commercial code CST Particle Studio, the fundamental accelerating mode and dipole modes are excited by passing an 18 MeV electron beam through a seven-cell traveling-wave PBG structure. The characteristics of the longitudinal and transverse wakefields, wake potential spectrum, dipole mode distribution, and their quality factors are calculated and analyzed theoretically. Unlike in conventional disk-loaded waveguide (DLW structures, three dipole modes (TM_{11}-like, TM_{12}-like, and TM_{13}-like are excited in the PBG structure with comparable initial amplitudes. These modes are separated by less than 4 GHz in frequency and are damped quickly due to low radiative Q factors. Simulations verify that a PBG structure provides wakefield damping relative to a DLW structure. Simulations were done with both single-bunch excitation to determine the frequency spectrum of the wakefields and multibunch excitation to compare to wakefield measurements taken at MIT using a 17 GHz bunch train. These simulation results will guide the design of next-generation high-gradient accelerator PBG structures.
Directory of Open Access Journals (Sweden)
D. P. Samajdar
2014-01-01
Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.
Calculation of the band structure of GdCo2, GdRh2 e GdIr2 by the APW method
International Nuclear Information System (INIS)
Carvalho, J.A.B. de.
1974-03-01
The band structure of GdCo 2 , GdRh 2 , GdIr 2 has been calculated by the APW method. A histogram of the density of states is presented for each compound. The bands are transition-metal-like, with s-d hybridization near the Fermi level. The 5d character near the Fermi level increases as one goes from Co to Ir
DEFF Research Database (Denmark)
Svane, Axel; Christensen, Niels Egede; Cardona,, M.
2010-01-01
The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW...... approximation provides a correct description of the electronic structure around the gap, in contrast to the local-density approximation, which leads to inverted gaps in the lead chalcogenides. The QSGW calculations are in good quantitative agreement with experimental values of the gaps and masses. At moderate...... hole doping a complex filamental Fermi-surface structure develops with ensuing large density of states. The pressure-induced gap closure leads to linear (Dirac-type) band dispersions around the L point....
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...
International Nuclear Information System (INIS)
Zhukov, V.P.; Yarlborg, T.; Gubanov, V.A.; Shvejkin, G.P.
1985-01-01
Self-consistent band structure calculations of V, Nb, VC, NbC, WC are carried out by the methods of LMTO and canonical Anderson zones with account for hybridization. The presence of an abnormally wide the 2pC-5dW-band and band of the 5d-states of tungsten below the Fermi level, predominantly, is found for WC. The crystal lattice constants, moduli of volume elasticity and sound velocities, Debye temperatures and melting temperatures are calculated. The results mainly correspond to the trends observed in the experiements. It is shown that a high VC elasticity is, basically, determined by hybridization of the metal s- and p-states with the carbon 2s- and 2p-states, while hybridization of the 5d-W- and 2pC-, 2sC-states makes the greatest contribution to the extreme elasticity
International Nuclear Information System (INIS)
Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.
1991-01-01
The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP
Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.
2017-05-01
This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.
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.
Shimazaki, Tomomi; Nakajima, Takahito
2014-09-21
We previously reported a screened Hartree-Fock (HF) exchange potential for energy band structure calculations [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009); T. Shimazaki and Y. Asai, J. Chem. Phys. 132, 224105 (2010)]. In this paper, we discuss the Coulomb-hole (COH) interaction and screened Slater-formula and determine the energy band diagrams of several semiconductors, such as diamond, silicon, AlAs, AlP, GaAs, GaP, and InP, based on the screened HF exchange potential and Slater-formula with COH interaction, to demonstrate the adequacy of those theoretical concepts. The screened HF exchange potential and Slater-formula are derived from a simplified dielectric function and, therefore, include the dielectric constant in their expressions. We also present a self-consistent calculation technique to automatically determine the dielectric constant, which is incorporated into each self-consistent field step.
Microstrip microwave band gap structures
Indian Academy of Sciences (India)
Microwave band gap structures exhibit certain stop band characteristics based on the periodicity, impedance contrast and effective refractive index contrast. These structures though formed in one-, two- and three-dimensional periodicity, are huge in size. In this paper, microstrip-based microwave band gap structures are ...
International Nuclear Information System (INIS)
Qian, Denghui; Shi, Zhiyu
2017-01-01
This paper couples the plane wave expansion (PWE) and finite element (FE) methods to calculate the band structures of the semi-infinite beam-like phononic crystals (PCs) with the infinite periodicity in z-direction and finiteness in x–y plane. Explicit matrix formulations are developed for the calculation of band structures. In order to illustrate the applicability and accuracy of the proposed coupled plane wave expansion and finite element (PWE/FE) method to beam-like PCs, several examples are displayed. At first, PWE/FE method is applied to calculate the band structures of the Pb/rubber beam-like PCs with circular and rectangular cross sections, respectively. Then, it is used to calculate the band structures of steel/epoxy and steel/aluminum beam-like PCs with the same geometric parameters. Last, the band structure of the three-component beam-like PC is also calculated by the proposed method. Moreover, all the results calculated by PWE/FE method are compared with those calculated by finite element (FE) method, and the corresponding results are in good agreement. - Highlights: • The concept of the semi-infinite beam-like phononic crystals (PCs) is proposed. • The PWE/FE method is proposed and formulized to calculate the band structures of the semi-infinite beam-like PCs. • The strong applicability and high accuracy of PWE/FE method are verified.
Electronic band structure calculations for GaxIn1−xASyP1−y alloys lattice matched to InP
International Nuclear Information System (INIS)
Bechiri, A; Benmakhlouf, F; Allouache, H; Bacha, S; Bouarissa, N
2012-01-01
A pseudopotential formalism coupled with the virtual crystal approximation are applied to study the effect of compositional disorder upon electronic band structure of cubic Ga x In 1−x As y P 1−y quarternary alloys lattice matched to InP. The effects of compositional variations are properly included in the calculations. Very good agreement is obtained between the calculated values and the available experimental data for the lattice–matched alloy to InP. The absorption at the fundamental optical gaps is found to be direct within a whole range of the y composition whatever the lattice-matching to the substrate of interest. The alloy system Ga x In 1−x As y P 1−y lattice matched to InP is suggested to be suitable for an efficient light emitting device (ELED) material.
Photonic band gap structure simulator
Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.
2006-10-03
A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.
Shimazaki, Tomomi; Asai, Yoshihiro
2010-06-14
The screening effect on the Hartree-Fock (HF) exchange term plays a key role in the investigation of solid-state materials by first-principles electronic structure calculations. We recently proposed a novel screened HF exchange potential, in which the inverse of the dielectric constant represents the fraction of the HF exchange term incorporated into the potential. We demonstrated that this approach can be used to reproduce the energy band structure of diamond well [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009)]. In the present paper, we report that the screened HF exchange method is applicable to other semiconductors such as silicon, AlP, AlAs, GaP, and GaAs.
International Nuclear Information System (INIS)
Veiros, L.F.; Canadell, E.
1994-01-01
Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl is somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13% of the first Brillouin zone. (orig.)
International Nuclear Information System (INIS)
Imai, Yoji; Watanabe, Akio
2007-01-01
The electronic structures and total energies of BaSi 2 -SrSi 2 and BaSi 2 -CaSi 2 systems have been calculated using the first-principle pseudopotential method to clarify the band gap tunability of BaSi 2 by alloying with Sr or Ca. From an energetic consideration of the compounds where all the Ba I sites or all the Ba II sites of the BaSi 2 lattice are preferentially replaced by Sr or Ca, it is expected that the Ba I site will be preferentially replaced by Sr rather than the Ba II sites. Compounds where all the Ba II sites are replaced by Sr or all the Ba II or all the Ba I sites are replaced by Ca are energetically unfavorable compared to the undissolved system of BaSi 2 and SrSi 2 or CaSi 2 . The effect of the addition of Sr or Ca into the BaSi 2 lattice on the gap value is different depending on the replaced sites of Ba. The replacement of Ba I site by Sr will broaden the band gap of BaSi 2 , which is consistent with the observed results
Energy Technology Data Exchange (ETDEWEB)
Manghi, F., E-mail: franca.manghi@unimore.it [Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via Campi 213/A, I-41125 Modena (Italy); CNR – Institute of NanoSciences – S3 (Italy); Boni, V. [Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via Campi 213/A, I-41125 Modena (Italy)
2015-04-15
Highlights: • We review many body techniques for quasiparticle calculations. • We focus on transition metals and transition metal oxides. • We discuss spin dependent energy renormalization and quasiparticle quenching. • We present a detailed comparison between two methods (DMFT and 3BS).
International Nuclear Information System (INIS)
Manghi, F.; Boni, V.
2015-01-01
Highlights: • We review many body techniques for quasiparticle calculations. • We focus on transition metals and transition metal oxides. • We discuss spin dependent energy renormalization and quasiparticle quenching. • We present a detailed comparison between two methods (DMFT and 3BS).
Ivády, Viktor; Gali, Adam; Abrikosov, Igor A.
2017-11-01
Hybrid functionals’ non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT + V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT + V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA + U, and therefore allowing for a demonstration of the advantages of the proposed scheme.
Ivády, Viktor; Gali, Adam; Abrikosov, Igor A
2017-11-15
Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT + V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT + V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA + U, and therefore allowing for a demonstration of the advantages of the proposed scheme.
Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; Bowers, C. R.
2014-10-01
A combined experimental-theoretical study of optically pumped nuclear magnetic resonance (OPNMR) has been performed in a GaAs /A l0.1G a0.9As quantum well film epoxy bonded to a Si substrate with thermally induced biaxial strain. The photon energy dependence of the Ga OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from the electronic structure and differential absorption to spin-up and spin-down states of the electron conduction band using a modified k .p model based on the Pidgeon-Brown model. Comparison of theory with experiment facilitated the assignment of features in the OPNMR energy dependence to specific interband Landau level transitions. The results provide insight into how effects of strain and quantum confinement are manifested in optical nuclear polarization in semiconductors.
Relativistic Band Calculation and the Optical Properties of Gold
DEFF Research Database (Denmark)
Christensen, N Egede; Seraphin, B. O.
1971-01-01
. It is shown that the photoemission results are extremely well described in terms of a model assuming all transitions to be direct whereas a nondirect model fails. The ε2 profile calculated in a crude model assuming constant matrix elements matches well the corresponding experimental results. The calculated......The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order...... of magnitude as the gaps (approximately 1 eV). Various integrated functions, density of states, joint density of states, and energy distributions of joint density of states are derived from the RAPW calculation. These functions are used in an interpretation of photoemission and static reflectance measurements...
Languages for structural calculations
International Nuclear Information System (INIS)
Thomas, J.B.; Chambon, M.R.
1988-01-01
The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr
2010-08-03
structure for the Fe-pnictide superconductors is still rather rudimentary, with several conflicting reports of either nodes, deep gap minima, or fully...2. PACS numbers: 74.25.nd,74.70.Xa,74.20.Pq,71.15.Mb Since the discovery of high temperature superconductivity in the iron pnictides, identifying the...a substantial interband contribution deriving largely from these same bands. These results support the conjecture based on symmetry in Ref. 6 that
Band-Structure of Thallium by the LMTO Method
DEFF Research Database (Denmark)
Holtham, P. M.; Jan, J. P.; Skriver, Hans Lomholt
1977-01-01
The relativistic band structure of thallium has been calculated using the linear muffin-tin orbital (LMTO) method. The positions and extents of the bands were found to follow the Wigner-Seitz rule approximately, and the origin of the dispersion of the bands was established from the canonical s...... and p bands for the HCP structure. Energy bands have been evaluated both with and without spin-orbit coupling which is particularly large in thallium. Energy bands close to the Fermi level were found to be mainly 6p like in character. The 6s states lay below the 6p bands and were separated from them...
ARPES measurements of SnAs electronic band structure
Bezotosnyi, P. I.; Dmitrieva, K. A.; Gavrilkin, S. Yu.; Pervakov, K. S.; Tsvetkov, A. Yu.; Martovitski, V. P.; Rybkin, A. G.; Vilkov, O. Yu.; Pudalov, V. M.
2017-10-01
We report experimental study of the electronic band structure of SnAs superconductor with the NaCl type lattice structure by angular resolved photoelectron spectroscopy (ARPES). The determined band structure, in general, is in a good agreement with the calculated one. However, at odd with the calculated band structure, the experimental data reveals splitting of one of the upper valence bands into three branches along the \\bar K - \\bar Γ - \\bar K and \\bar M - \\bar Γ - \\bar M' symmetry directions. We assume this splitting can be caused by the spin orbit coupling of electrons or a mixed valence of Sn atoms in the compound.
Self-consistent Hartree energy band calculation for manganese oxide (MnO)
International Nuclear Information System (INIS)
Bakhshai, A.
1982-01-01
A self-consistent Hartree energy band calculation was done for the MnO crystal using the linear combination of atomic orbitals (LCAO) method. Gaussian type atomic orbitals were used in the LCAO method. This calculation was done for paramagnetic MnO with the NaCl lattice structure. The results show that the energy bands around the Fermi level of MnO are unusually flat, meaning that the electrons in this region are strongly localized. Therefore short range correlation was added to the results of this band calculation. The short range correlation effects were added by calculating atomic type corrections to the original band structure. The results of this correlation calculation show that a large amount of energy is required to excite an electron from the Mn 3d band. Therefore the lowest excitation (the one that requires the least energy) is an excitation from the top of the O 2p band to the Fermi level. This yields a fundamental band gap of 4.8 eV which is in good agreement with optical absorption experiments. This fundamental band gap of 4.8 eV implies that MnO is an insulator, in agreement with conductivity experiments. The Hartree results for the valence bands of MnO agree very well with the results of photoemission experiments. In comparison to the photoemission data, the results of the self-consistent Hartree calculation are an order of magnitude better than the results of the only other band calculation for MnO. Comparison with band calculations for other transition metal oxides (other than MnO) imply that with a good self-consistent Hartree energy band calculation for MnO can be superior
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.
Determination of conduction and valence band electronic structure ...
Indian Academy of Sciences (India)
Abstract. Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelas- tic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti d-band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase ...
Surface band structures on Nb(001)
International Nuclear Information System (INIS)
Fang, B.; Lo, W.; Chien, T.; Leung, T.C.; Lue, C.Y.; Chan, C.T.; Ho, K.M.
1994-01-01
We report the joint studies of experimental and theoretical surface band structures of Nb(001). Angle-resolved photoelectron spectroscopy was used to determine surface-state dispersions along three high-symmetry axes bar Γ bar M, bar Γ bar X, and bar M bar X in the surface Brillouin zone. Ten surface bands have been identified. The experimental data are compared to self-consistent pseudopotential calculations for the 11-layer Nb(001) slabs that are either bulk terminated or fully relaxed (with a 12% contraction for the first interlayer spacing). The band calculations for a 12% surface-contracted slab are in better agreement with the experimental results than those for a bulk-terminated slab, except for a surface resonance near the Fermi level, which is related to the spin-orbit interaction. The charge profiles for all surface states or resonances have been calculated. Surface contraction effects on the charge-density distribution and the energy position of surface states and resonances will also be discussed
Multiple band structures in 70Ge
Haring-Kaye, R. A.; Morrow, S. I.; Döring, J.; Tabor, S. L.; Le, K. Q.; Allegro, P. R. P.; Bender, P. C.; Elder, R. M.; Medina, N. H.; Oliveira, J. R. B.; Tripathi, Vandana
2018-02-01
High-spin states in 70Ge were studied using the 55Mn(18O,p 2 n ) fusion-evaporation reaction at a beam energy of 50 MeV. Prompt γ -γ coincidences were measured using the Florida State University Compton-suppressed Ge array consisting of three Clover detectors and seven single-crystal detectors. An investigation of these coincidences resulted in the addition of 31 new transitions and the rearrangement of four others in the 70Ge level scheme, providing a more complete picture of the high-spin decay pattern involving both positive- and negative-parity states with multiple band structures. Spins were assigned based on directional correlation of oriented nuclei ratios, which many times also led to unambiguous parity determinations based on the firm assignments for low-lying states made in previous work. Total Routhian surface calculations, along with the observed trends in the experimental kinematic moment of inertia with rotational frequency, support the multiquasiparticle configurations of the various crossing bands proposed in recent studies. The high-spin excitation spectra predicted by previous shell-model calculations compare favorably with the experimental one determined from this study.
Maximizing band gaps in plate structures
DEFF Research Database (Denmark)
Halkjær, Søren; Sigmund, Ole; Jensen, Jakob Søndergaard
2006-01-01
Band gaps, i.e., frequency ranges in which waves cannot propagate, can be found in elastic structures for which there is a certain periodic modulation of the material properties or structure. In this paper, we maximize the band gap size for bending waves in a Mindlin plate. We analyze an infinite...
Complex band structure and electronic transmission eigenchannels
DEFF Research Database (Denmark)
Jensen, Anders; Strange, Mikkel; Smidstrup, Soren
2017-01-01
molecular junctions. The molecular junctions show that both the length dependence of the total transmission and the individual transmission eigenvalues can be, almost always, found through the complex band structure. The complex band structure of the semi-conducting material, however, does not predict...
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.
Electronic band structures of binary skutterudites
International Nuclear Information System (INIS)
Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar
2015-01-01
The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures
Band gap calculations with Becke-Johnson exchange potential
International Nuclear Information System (INIS)
Tran, Fabien; Blaha, Peter; Schwarz, Karlheinz
2007-01-01
Recently, a simple analytical form for the exchange potential was proposed by Becke and Johnson. This potential, which depends on the kinetic-energy density, was shown to reproduce very well the shape of the exact exchange potential (obtained with the optimized effective potential method) for atoms. Calculations on solids show that the Becke-Johnson potential leads to a better description of band gaps of semiconductors and insulators with respect to the standard local density and Perdew-Burke-Ernzerhof approximations for the exchange-correlation potential. Comparison is also made with the values obtained with the Engel-Vosko exchange potential which was also developed using the exact exchange potential
Ibrahim, Magdy A.; Halim, Shimaa Abdel; Roushdy, N.; Farag, A. A. M.; El-Gohary, Nasser M.
2017-11-01
Reaction of 4-methoxy-5-oxo-5H-furo[3,2-g]chromene-6-carboxaldehyde (1) with hydroxylamine hydrochloride resulted in ring transformation producing the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC). The structure was deduced based on its correct elemental analysis and spectral data (IR, 1H NMR, 13C NMR and mass spectra). The geometries of the HMOFCC were completely optimized by means of DFT-B3LYP/6-311++G (d,p) theoretical level. The ground state properties such as; total energy, the energy of HOMO and LUMO and Mulliken atomic charges were also determined. In addition, the two solvents; polar (methanol) and nonpolar (dioxane) were utilized to extract the electronic absorption spectra. The assignment of the detected bands was discussed by TD-DFT calculations. A cauliflower-like, as well as, needle-like leaves morphologies were observed using scanning electron microscope images. Two direct optical band gaps were extracted from the photon energy dependence of absorption coefficient at the band edges and found to be 1.16 and 2.56 eV. A characteristic emission peak of photoluminescence spectrum was observed and shifted depending on the solvent type. A remarkable rectification characteristic of HMOFCC/p-Si heterojunction confirms the diode-like behavior. The main important parameters like series resistance, shunt resistance and reverse saturation current show illumination dependence under influence of the illumination intensity range 20-100 mW/cm2. The heterojunction based HMOFCC showed phototransient properties under various illumination intensities which give the recommendation for the studied heterojunction in the field of optoelectronic device application.
Nudged elastic band calculations accelerated with Gaussian process regression.
Koistinen, Olli-Pekka; Dagbjartsdóttir, Freyja B; Ásgeirsson, Vilhjálmur; Vehtari, Aki; Jónsson, Hannes
2017-10-21
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. The computational effort can be large, especially when ab initio or electron density functional calculations are used to evaluate the energy and atomic forces. Here, we show how the number of such evaluations can be reduced by an order of magnitude using a Gaussian process regression approach where an approximate energy surface is generated and refined in each iteration. When the goal is to evaluate the transition rate within harmonic transition state theory, the evaluation of the Hessian matrix at the initial and final state minima can be carried out beforehand and used as input in the minimum energy path calculation, thereby improving stability and reducing the number of iterations needed for convergence. A Gaussian process model also provides an uncertainty estimate for the approximate energy surface, and this can be used to focus the calculations on the lesser-known part of the path, thereby reducing the number of needed energy and force evaluations to a half in the present calculations. The methodology is illustrated using the two-dimensional Müller-Brown potential surface and performance assessed on an established benchmark involving 13 rearrangement transitions of a heptamer island on a solid surface.
DEFF Research Database (Denmark)
Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco
2014-01-01
The bulk band structure of Bi2Te3 has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density functional theory and the one-shot GW approximation within the al...... distinct differences between the LDA and GW results are present. Overall a superior agreement with GW is found, highlighting the importance of many-body effects in the band structure of this family of topological insulators....
Phononic band gap structures as optimal designs
DEFF Research Database (Denmark)
Jensen, Jakob Søndergaard; Sigmund, Ole
2003-01-01
In this paper we use topology optimization to design phononic band gap structures. We consider 2D structures subjected to periodic loading and obtain the distribution of two materials with high contrast in material properties that gives the minimal vibrational response of the structure. Both in...
International Nuclear Information System (INIS)
Goswami, A.; Saha, M.; Bhattacharya, S.; Dasmahapatra, B.; Basu, P.; Bhattacharya, P.; Chatterjee, M.L.; Banerjee, P.; Sen, S.
1990-01-01
The 95 Ru nucleus has been studied through the 94 Mo(α,3n) 95 Ru reaction. A level scheme has been proposed from γ-γ coincidence data and spin assignments are made on the basis of the results of angular distribution measurements. A rotation-particle coupling calculation has been performed and the proposed level scheme is discussed in the light of its predictions. The results obtained in the present work are also compared to those of previous investigations on this nucleus
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.
Self-consistent, relativistic, ferromagnetic band structure of gadolinium
International Nuclear Information System (INIS)
Harmon, B.N.; Schirber, J.; Koelling, D.D.
1977-01-01
An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed
Transport in bilayer and trilayer graphene: band gap engineering and band structure tuning
Zhu, Jun
2014-03-01
Controlling the stacking order of atomically thin 2D materials offers a powerful tool to control their properties. Linearly dispersed bands become hyperbolic in Bernal (AB) stacked bilayer graphene (BLG). Both Bernal (ABA) and rhombohedral (ABC) stacking occur in trilayer graphene (TLG), producing distinct band structures and electronic properties. A symmetry-breaking electric field perpendicular to the sample plane can further modify the band structures of BLG and TLG. In this talk, I will describe our experimental effort in these directions using dual-gated devices. Using thin HfO2 film deposited by ALD as gate dielectric, we are able to apply large displacement fields D > 6 V/nm and observe the opening and saturation of the field-induced band gap Eg in bilayer and ABC-stacked trilayer graphene, where the conduction in the mid gap changes by more than six decades. Its field and temperature dependence highlights the crucial role played by Coulomb disorder in facilitating hopping conduction and suppressing the effect of Eg in the tens of meV regime. In contrast, mid-gap conduction decreases with increasing D much more rapidly in clean h-BN dual-gated devices. Our studies also show the evolution of the band structure in ABA-stacked TLG, in particular the splitting of the Dirac-like bands in large D field and the signatures of two-band transport at high carrier densities. Comparison to theory reveals the need for more sophisticated treatment of electronic screening beyond self-consistent Hartree calculations to accurately predict the band structures of trilayer graphene and graphenic materials in general.
An algebraic approach to scattering and band structure problems
International Nuclear Information System (INIS)
Alhassid, Y.
1984-01-01
It is shown that both bound and scattering states of a class of potentials are related to the unitary representations of certain groups. For such systems the scattering matrix can be calculated in a completely algebraic way through the use of the Euclidean group to describe asymptotic behaviour. The band structures associated with a family of periodic potentials can also be obtained from the group theory. These results suggest that an algebraic approach to scattering and band structure problems similar to that applied to bound states is possible
Deformed configurations, band structures and spectroscopic ...
Indian Academy of Sciences (India)
2014-03-20
Mar 20, 2014 ... The deformed configurations and rotational band structures in =50 Ge and Se nuclei are studied by deformed Hartree–Fock with quadrupole constraint and angular momentum projection. Apart from the `almost' spherical HF solution, a well-deformed configuration occurs at low excitation. A deformed ...
Deformed configurations, band structures and spectroscopic ...
Indian Academy of Sciences (India)
2014-03-20
Mar 20, 2014 ... Here, we study theoretically the low-lying as well as the excited deformed bands and their electromagnetic properties to search for various structures, spherical and deformed, of the exotic nuclei 82Ge and 84Se by employing the deformed Hartree–Fock (HF) and angular momentum (J) projection method ...
Hubbard-U band-structure methods
DEFF Research Database (Denmark)
Albers, R.C.; Christensen, Niels Egede; Svane, Axel
2009-01-01
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many......-body techniques such as using dynamical mean-field theory. We review the physics underlying these approaches and discuss their strengths and weaknesses in terms of the larger issues of electronic structure that they involve. In particular, we argue that the common assumptions made to justify such calculations...
Electronic structure calculations on nitride semiconductors and their alloys
International Nuclear Information System (INIS)
Dugdale, D.
2000-09-01
Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)
Band structure analysis in SiGe nanowires
International Nuclear Information System (INIS)
Amato, Michele; Palummo, Maurizia; Ossicini, Stefano
2012-01-01
One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.
Band structure analysis in SiGe nanowires
Energy Technology Data Exchange (ETDEWEB)
Amato, Michele [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy); Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy); Palummo, Maurizia [European Theoretical Spectroscopy Facility (ETSF) (Italy); CNR-INFM-SMC, Dipartimento di Fisica, Universita di Roma, ' Tor Vergata' , via della Ricerca Scientifica 1, 00133 Roma (Italy); Ossicini, Stefano, E-mail: stefano.ossicini@unimore.it [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy) and Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy) and European Theoretical Spectroscopy Facility - ETSF (Italy) and Centro Interdipartimentale ' En and Tech' , Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy)
2012-06-05
One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.
Wakefield Band Partitioning in LINAC Structures
International Nuclear Information System (INIS)
Jones, Roger M
2003-01-01
In the NLC project multiple bunches of electrons and positrons will be accelerated initially to a centre of mass of 500 GeV and later to 1 TeV or more. In the process of accelerating 192 bunches within a pulse train, wakefields are excited which kick the trailing bunches off axis and can cause luminosity dilution and BBU (Beam Break Up). Several structures to damp the wakefield have been designed and tested at SLAC and KEK and these have been found to successfully damp the wakefield [1]. However, these 2π/3 structures suffered from electrical breakdown and this has prompted us to explore lower group velocity structures operating at higher fundamental mode phase advances. The wakefield partitioning amongst the bands has been found to change markedly with increased phase advance. Here we report on general trends in the kick factor and associated wakefield band partitioning in dipole bands as a function of phase advance of the synchronous mode in linacs. These results are applicable to both TW (travelling wave) and SW (standing wave) structures
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.
Changing optical band structure with single photons
Albrecht, Andreas; Caneva, Tommaso; Chang, Darrick E.
2017-11-01
Achieving strong interactions between individual photons enables a wide variety of exciting possibilities in quantum information science and many-body physics. Cold atoms interfaced with nanophotonic structures have emerged as a platform to realize novel forms of nonlinear interactions. In particular, when atoms are coupled to a photonic crystal waveguide, long-range atomic interactions can arise that are mediated by localized atom-photon bound states. We theoretically show that in such a system, the absorption of a single photon can change the band structure for a subsequent photon. This occurs because the first photon affects the atoms in the chain in an alternating fashion, thus leading to an effective period doubling of the system and a new optical band structure for the composite atom-nanophotonic system. We demonstrate how this mechanism can be engineered to realize a single-photon switch, where the first incoming photon switches the system from being highly transmissive to highly reflective, and analyze how signatures can be observed via non-classical correlations of the outgoing photon field.
A new perspective for analyzing complex band structures of phononic crystals
Meng, Lingkai; Shi, Zhifei; Cheng, Zhibao
2018-03-01
Rewriting the formulation of the Bloch waves, this paper presents a new perspective for analyzing the complex band structures of the in-plane waves in 2D phononic crystals. Using the proposed formulation, a new finite element based method is developed for analyzing 2D periodic systems. The results of the validation example prove that the proposed method can provide exact solutions for both the real and complex band structures of 2D periodic systems. Furthermore, using the proposed method, the complex band structures of a 2D periodic structure are calculated. The physical meanings of the obtained complex band structures are discussed by performing the wave mode analysis.
Band structure and unconventional electronic topology of CoSi
Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.
2018-04-01
Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin–orbit interactions. The linearized \
Band structure engineered layered metals for low-loss plasmonics
Gjerding, Morten N.; Pandey, Mohnish; Thygesen, Kristian S.
2017-04-01
Plasmonics currently faces the problem of seemingly inevitable optical losses occurring in the metallic components that challenges the implementation of essentially any application. In this work, we show that Ohmic losses are reduced in certain layered metals, such as the transition metal dichalcogenide TaS2, due to an extraordinarily small density of states for scattering in the near-IR originating from their special electronic band structure. On the basis of this observation, we propose a new class of band structure engineered van der Waals layered metals composed of hexagonal transition metal chalcogenide-halide layers with greatly suppressed intrinsic losses. Using first-principles calculations, we show that the suppression of optical losses lead to improved performance for thin-film waveguiding and transformation optics.
Calculating the optical properties of defects and surfaces in wide band gap materials
Deák, Peter
2018-04-01
The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.
Band structures in fractal grading porous phononic crystals
Wang, Kai; Liu, Ying; Liang, Tianshu; Wang, Bin
2018-05-01
In this paper, a new grading porous structure is introduced based on a Sierpinski triangle routine, and wave propagation in this fractal grading porous phononic crystal is investigated. The influences of fractal hierarchy and porosity on the band structures in fractal graidng porous phononic crystals are clarified. Vibration modes of unit cell at absolute band gap edges are given to manifest formation mechanism of absolute band gaps. The results show that absolute band gaps are easy to form in fractal structures comparatively to the normal ones with the same porosity. Structures with higher fractal hierarchies benefit multiple wider absolute band gaps. This work provides useful guidance in design of fractal porous phononic crystals.
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.
Crossing points in the electronic band structure of vanadium oxide
Directory of Open Access Journals (Sweden)
Keshav N. Shrivastava
2010-03-01
Full Text Available The electronic band structures of several models of vanadium oxide are calculated. In the models 1-3, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 4 vanadium atoms. In model 1, a=b=c 2.3574 Å; in model 2, a= 4.7148 Å, b= 2.3574 Å and c= 2.3574 Å; and in model 3, a= 4.7148 Å, b= 2.3574 Å and c= 4.7148 Å. In the models 4-6, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 2 vanadium atoms. In model 4, a=b= 4.551 Å and c= 2.851 Å; in model 5, a=b=c= 3.468 Å; and in model 6, a=b=c= 3.171 Å. We have searched for a crossing point in the band structure of all the models. In model 1 there is a point at which five bands appear to meet but the gap is 7.3 meV. In model 2 there is a crossing point between G and F points and there is a point between F and Q with the gap ≈ 3.6608 meV. In model 3, the gap is very small, ~ 10-5 eV. In model 4, the gap is 5.25 meV. In model 5, the gap between Z and G points is 2.035 meV, and in model 6 the gap at Z point is 4.3175 meV. The crossing point in model 2 looks like one line is bent so that the supersymmetry is broken. When pseudopotentials are replaced by a full band calculation, the crossing point changes into a gap of 2.72 x 10-4 eV.
Deformed configurations, band structures and spectroscopic ...
Indian Academy of Sciences (India)
2014-03-20
Mar 20, 2014 ... nuclei, e.g., in 16O (Z = N = 8) [12,13] and 56Ni (Z = N = 28) [14–16], coexisting with the spherical ground configuration. Recently, Hwang et al [2] have observed deformed rotational bands in 82Ge. To our knowledge, these deformed rotational bands have not been studied theoretically so far though there ...
Band structure and optical properties of diglycine nitrate crystal
International Nuclear Information System (INIS)
Andriyevsky, Bohdan; Ciepluch-Trojanek, Wioleta; Romanyuk, Mykola; Patryn, Aleksy; Jaskolski, Marcin
2005-01-01
Experimental and theoretical investigations of the electron energy characteristics and optical spectra for diglycine nitrate crystal (DGN) (NH 2 CH 2 COOH) 2 .HNO 3 , in the paraelectric phase (T=295K) are presented. Spectral dispersion of light reflection R(E) have been measured in the range of 3-22eV and the optical functions n(E) and k(E) have been calculated using Kramers-Kronig relations. First principal calculations of the electron energy characteristic and optical spectra of DGN crystal have been performed in the frame of density functional theory using CASTEP code (CAmbridge Serial Total Energy Package). Optical transitions forming the low-energy edge of fundamental absorption are associated with the nitrate groups NO 3 . Peculiarities of the band structure and DOS projected onto glycine and NO 3 groups confirm the molecular character of DGN crystal
Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.
2010-09-01
We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.
Band Structures Analysis Method of Two-Dimensional Phononic Crystals Using Wavelet-Based Elements
Directory of Open Access Journals (Sweden)
Mao Liu
2017-10-01
Full Text Available A wavelet-based finite element method (WFEM is developed to calculate the elastic band structures of two-dimensional phononic crystals (2DPCs, which are composed of square lattices of solid cuboids in a solid matrix. In a unit cell, a new model of band-gap calculation of 2DPCs is constructed using plane elastomechanical elements based on a B-spline wavelet on the interval (BSWI. Substituting the periodic boundary conditions (BCs and interface conditions, a linear eigenvalue problem dependent on the Bloch wave vector is derived. Numerical examples show that the proposed method performs well for band structure problems when compared with those calculated by traditional FEM. This study also illustrates that filling fractions, material parameters, and incline angles of a 2DPC structure can cause band-gap width and location changes.
Band gap calculations of the semiconductor BNxP1−x using modified Becke–Johnson approximation
International Nuclear Information System (INIS)
Benkraouda, M.; Amrane, N.
2013-01-01
Highlights: ► The Modified Becke–Johnson scheme gives a very accurate band gap. ► We have shown the invalidity of Vegard’s linear rule for BN x P 1−x . ► The band gap changes with alloy concentration are important in band gap engineering. - Abstract: In this work, the electronic properties of BN, BP and BN x P 1−x compounds have been investigated by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FP-LAPW). The (FP-LAPW) method was used within the density functional theory (DFT) along with the Engel–Vosko and Becke–Johnson exchange correlation potential. The energy bands along high symmetry directions, the density of states and bowing distributions are calculated. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made. Analysis of band structure suggests direct and pseudo-direct band gaps for both compounds.
Engineering the Electronic Band Structure for Multiband Solar Cells
Energy Technology Data Exchange (ETDEWEB)
Lopez, N.; Reichertz, L.A.; Yu, K.M.; Campman, K.; Walukiewicz, W.
2010-07-12
Using the unique features of the electronic band structure of GaNxAs1-x alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum efficiency and photomodulated reflectivity are analyzed in terms of the Band Anticrossing model of the electronic structure of highly mismatched alloys. The results demonstrate the feasibility of using highly mismatched alloys to engineer the semiconductor energy band structure for specific device applications.
A model for calculating expected performance of the Apollo unified S-band (USB) communication system
Schroeder, N. W.
1971-01-01
A model for calculating the expected performance of the Apollo unified S-band (USB) communication system is presented. The general organization of the Apollo USB is described. The mathematical model is reviewed and the computer program for implementation of the calculations is included.
Bi-directional evolutionary optimization for photonic band gap structures
Meng, Fei; Huang, Xiaodong; Jia, Baohua
2015-12-01
Toward an efficient and easy-implement optimization for photonic band gap structures, this paper extends the bi-directional evolutionary structural optimization (BESO) method for maximizing photonic band gaps. Photonic crystals are assumed to be periodically composed of two dielectric materials with the different permittivity. Based on the finite element analysis and sensitivity analysis, BESO starts from a simple initial design without any band gap and gradually re-distributes dielectric materials within the unit cell so that the resulting photonic crystal possesses a maximum band gap between two specified adjacent bands. Numerical examples demonstrated the proposed optimization algorithm can successfully obtain the band gaps from the first to the tenth band for both transverse magnetic and electric polarizations. Some optimized photonic crystals exhibit novel patterns markedly different from traditional designs of photonic crystals.
Bi-directional evolutionary optimization for photonic band gap structures
International Nuclear Information System (INIS)
Meng, Fei; Huang, Xiaodong; Jia, Baohua
2015-01-01
Toward an efficient and easy-implement optimization for photonic band gap structures, this paper extends the bi-directional evolutionary structural optimization (BESO) method for maximizing photonic band gaps. Photonic crystals are assumed to be periodically composed of two dielectric materials with the different permittivity. Based on the finite element analysis and sensitivity analysis, BESO starts from a simple initial design without any band gap and gradually re-distributes dielectric materials within the unit cell so that the resulting photonic crystal possesses a maximum band gap between two specified adjacent bands. Numerical examples demonstrated the proposed optimization algorithm can successfully obtain the band gaps from the first to the tenth band for both transverse magnetic and electric polarizations. Some optimized photonic crystals exhibit novel patterns markedly different from traditional designs of photonic crystals.
Band structure engineered layered metals for low-loss plasmonics
DEFF Research Database (Denmark)
Gjerding, Morten Niklas; Pandey, Mohnish; Thygesen, Kristian Sommer
2017-01-01
dichalcogenide TaS2, due to an extraordinarily small density of states for scattering in the near-IR originating from their special electronic band structure. On the basis of this observation, we propose a new class of band structure engineered van der Waals layered metals composed of hexagonal transition metal...
Final disposal room structural response calculations
International Nuclear Information System (INIS)
Stone, C.M.
1997-08-01
Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations
Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures
Resca, Lorenzo; Mecholsky, Nicholas A.; Pegg, Ian L.
2017-10-01
We illustrate at a fundamental level the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. We point out a robust presence of pairs of topologically induced Dirac points in a primitive-rectangular lattice using a p-type tight-binding approximation. We analyze two-dimensional primitive-rectangular and square Bravais lattices with implications that are expected to generalize to more complex structures. Band warping is shown to arise at the onset of a singular transition to a crystal lattice with a larger symmetry group, which allows the possibility of irreducible representations of higher dimensions, hence band degeneracy, at special symmetry points in reciprocal space. Band warping is incompatible with a multi-dimensional Taylor series expansion, whereas band non-parabolicities are associated with multi-dimensional Taylor series expansions to all orders. Still band non-parabolicities may merge into band warping at the onset of a larger symmetry group. Remarkably, while still maintaining a clear connection with that merging, band non-parabolicities may produce pairs of conical intersections at relatively low-symmetry points. Apparently, such conical intersections are robustly maintained by global topology requirements, rather than any local symmetry protection. For two p-type tight-binding bands, we find such pairs of conical intersections drifting along the edges of restricted Brillouin zones of primitive-rectangular Bravais lattices as lattice constants vary relatively to each other, until these conical intersections merge into degenerate warped bands at high-symmetry points at the onset of a square lattice. The conical intersections that we found appear to have similar topological characteristics as Dirac points extensively studied in graphene and other topological insulators, even though our conical intersections have none of the symmetry complexity and protection afforded by the latter more
Band structures in Sierpinski triangle fractal porous phononic crystals
Energy Technology Data Exchange (ETDEWEB)
Wang, Kai; Liu, Ying, E-mail: yliu5@bjtu.edu.cn; Liang, Tianshu
2016-10-01
In this paper, the band structures in Sierpinski triangle fractal porous phononic crystals (FPPCs) are studied with the aim to clarify the effect of fractal hierarchy on the band structures. Firstly, one kind of FPPCs based on Sierpinski triangle routine is proposed. Then the influence of the porosity on the elastic wave dispersion in Sierpinski triangle FPPCs is investigated. The sensitivity of the band structures to the fractal hierarchy is discussed in detail. The results show that the increase of the hierarchy increases the sensitivity of ABG (Absolute band gap) central frequency to the porosity. But further increase of the fractal hierarchy weakens this sensitivity. On the same hierarchy, wider ABGs could be opened in Sierpinski equilateral triangle FPPC; whilst, a lower ABG could be opened at lower porosity in Sierpinski right-angled isosceles FPPCs. These results will provide a meaningful guidance in tuning band structures in porous phononic crystals by fractal design.
Atomic structure of amorphous shear bands in boron carbide.
Reddy, K Madhav; Liu, P; Hirata, A; Fujita, T; Chen, M W
2013-01-01
Amorphous shear bands are the main deformation and failure mode of super-hard boron carbide subjected to shock loading and high pressures at room temperature. Nevertheless, the formation mechanisms of the amorphous shear bands remain a long-standing scientific curiosity mainly because of the lack of experimental structure information of the disordered shear bands, comprising light elements of carbon and boron only. Here we report the atomic structure of the amorphous shear bands in boron carbide characterized by state-of-the-art aberration-corrected transmission electron microscopy. Distorted icosahedra, displaced from the crystalline matrix, were observed in nano-sized amorphous bands that produce dislocation-like local shear strains. These experimental results provide direct experimental evidence that the formation of amorphous shear bands in boron carbide results from the disassembly of the icosahedra, driven by shear stresses.
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.
Complete flexural vibration band gaps in membrane-like lattice structures
International Nuclear Information System (INIS)
Yu Dianlong; Liu Yaozong; Qiu Jing; Wang Gang; Zhao Honggang
2006-01-01
The propagation of flexural vibration in the periodical membrane-like lattice structure is studied. The band structure calculated with the plane wave expansion method indicates the existence of complete gaps. The frequency response function of a finite periodic structure is simulated with finite element method. Frequency ranges with vibration attenuation are in good agreement with the gaps found in the band structure. Much larger attenuations are found in the complete gaps comparing to those directional ones. The existence of complete flexural vibration gaps in such a lattice structure provides a new idea for vibration control of thin plates
Shell model description of band structure in 48Cr
International Nuclear Information System (INIS)
Vargas, Carlos E.; Velazquez, Victor M.
2007-01-01
The band structure for normal and abnormal parity bands in 48Cr are described using the m-scheme shell model. In addition to full fp-shell, two particles in the 1d3/2 orbital are allowed in order to describe intruder states. The interaction includes fp-, sd- and mixed matrix elements
Broyden's method in nuclear structure calculations
International Nuclear Information System (INIS)
Baran, Andrzej; Bulgac, Aurel; Forbes, Michael McNeil; Hagen, Gaute; Nazarewicz, Witold; Schunck, Nicolas; Stoitsov, Mario V.
2008-01-01
Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the unitary gas problem, the nuclear density functional theory with Skyrme functionals, and the nuclear coupled-cluster theory. The stability of the method, its ease of use, and its rapid convergence rates make Broyden's method a tool of choice for large-scale nuclear structure calculations
Band connectivity for topological quantum chemistry: Band structures as a graph theory problem
Bradlyn, Barry; Elcoro, L.; Vergniory, M. G.; Cano, Jennifer; Wang, Zhijun; Felser, C.; Aroyo, M. I.; Bernevig, B. Andrei
2018-01-01
The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature (London) 547, 298 (2017), 10.1038/nature23268], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local k .p band structures across the Brillouin zone in terms of graph theory. In this paper, we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases.
Band structure and orbital character of monolayer MoS2 with eleven-band tight-binding model
Shahriari, Majid; Ghalambor Dezfuli, Abdolmohammad; Sabaeian, Mohammad
2018-02-01
In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS2 in the first Brillouin zone. In these calculations we are considering hopping processes between the nearest-neighbor Mo-S, the next nearest-neighbor in-plan Mo-Mo, and the next nearest-neighbor in-plan and out-of-plan S-S atoms in a three-atom based unit cell of two-dimensional rhombic MoS2. The hopping integrals have been solved in terms of Slater-Koster and crystal field parameters. These parameters are calculated by comparing TB model with the density function theory (DFT) in the high-symmetry k-points (i.e. the K- and Γ-points). In our TB model all the 4d Mo orbitals and the 3p S orbitals are considered and detailed analysis of the orbital character of each energy level at the main high-symmetry points of the Brillouin zone is described. In comparison with DFT calculations, our results of TB model show a very good agreement for bands near the Fermi level. However for other bands which are far from the Fermi level, some discrepancies between our TB model and DFT calculations are observed. Upon the accuracy of Slater-Koster and crystal field parameters, on the contrary of DFT, our model provide enough accuracy to calculate all allowed transitions between energy bands that are very crucial for investigating the linear and nonlinear optical properties of monolayer MoS2.
Band structure engineering for ultracold quantum gases in optical lattices
International Nuclear Information System (INIS)
Weinberg, Malte
2014-01-01
The energy band structure fundamentally influences the physical properties of a periodic system. It may give rise to highly exotic phenomena in yet uncharted physical regimes. Ultracold quantum gases in optical lattices provide an ideal playground for the investigation of a large variety of such intriguing effects. Experiments presented here address several issues that require the systematic manipulation of energy band structures in optical lattices with diverse geometries. These artificial crystals of light, generated by interfering laser beams, allow for an unprecedented degree of control over a wide range of parameters. A major part of this thesis employs time-periodic driving to engineer tunneling matrix elements and, thus, the dispersion relation for bosonic quantum gases in optical lattices. Resonances emerging in the excitation spectrum due to the particularly strong forcing can be attributed to multi-photon transitions that are investigated systematically. By changing the sign of the tunneling, antiferromagnetic spin-spin interactions can be emulated. In a triangular lattice this leads to geometrical frustration with a doubly degenerate ground state as the simultaneous minimization of competing interactions is inhibited. Moreover, complex-valued tunneling matrix elements can be generated with a suitable breaking of time-reversal symmetry in the driving scheme. The associated Peierls phases mimic the presence of an electromagnetic vector gauge potential acting on charged particles. First proof-of-principle experiments reveal an excellent agreement with theoretical calculations. In the weakly interacting superfluid regime, these artificial gauge fields give rise to an Ising-XY model with tunable staggered magnetic fluxes and a complex interplay between discrete and continuous symmetries. A thermal phase transition from an ordered ferromagnetic- to an unordered paramagnetic state could be observed. In the opposite hard-core boson limit of strong interactions
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.
Directory of Open Access Journals (Sweden)
Mao Liu
2015-01-01
Full Text Available A new two-dimensional locally resonant phononic crystal with microcavity structure is proposed. The acoustic wave band gap characteristics of this new structure are studied using finite element method. At the same time, the corresponding displacement eigenmodes of the band edges of the lowest band gap and the transmission spectrum are calculated. The results proved that phononic crystals with microcavity structure exhibited complete band gaps in low-frequency range. The eigenfrequency of the lower edge of the first gap is lower than no microcavity structure. However, for no microcavity structure type of quadrilateral phononic crystal plate, the second band gap disappeared and the frequency range of the first band gap is relatively narrow. The main reason for appearing low-frequency band gaps is that the proposed phononic crystal introduced the local resonant microcavity structure. This study provides a good support for engineering application such as low-frequency vibration attenuation and noise control.
Directory of Open Access Journals (Sweden)
O. Funk
Full Text Available This paper addresses the statistics underlying cloudy sky radiative transfer (RT by inspection of the distribution of the path lengths of solar photons. Recent studies indicate that this approach is promising, since it might reveal characteristics about the diffusion process underlying atmospheric radiative transfer (Pfeilsticker, 1999. Moreover, it uses an observable that is directly related to the atmospheric absorption and, therefore, of climatic relevance. However, these studies are based largely on the accuracy of the measurement of the photon path length distribution (PPD. This paper presents a refined analysis method based on high resolution spectroscopy of the oxygen A-band. The method is validated by Monte Carlo simulation atmospheric spectra. Additionally, a new method to measure the effective optical thickness of cloud layers, based on fitting the measured differential transmissions with a 1-dimensional (discrete ordinate RT model, is presented. These methods are applied to measurements conducted during the cloud radar inter-comparison campaign CLARE’98, which supplied detailed cloud structure information, required for the further analysis. For some exemplary cases, measured path length distributions and optical thicknesses are presented and backed by detailed RT model calculations. For all cases, reasonable PPDs can be retrieved and the effects of the vertical cloud structure are found. The inferred cloud optical thicknesses are in agreement with liquid water path measurements.
Key words. Meteorology and atmospheric dynamics (radiative processes; instruments and techniques
Directory of Open Access Journals (Sweden)
O. Funk
2003-03-01
Full Text Available This paper addresses the statistics underlying cloudy sky radiative transfer (RT by inspection of the distribution of the path lengths of solar photons. Recent studies indicate that this approach is promising, since it might reveal characteristics about the diffusion process underlying atmospheric radiative transfer (Pfeilsticker, 1999. Moreover, it uses an observable that is directly related to the atmospheric absorption and, therefore, of climatic relevance. However, these studies are based largely on the accuracy of the measurement of the photon path length distribution (PPD. This paper presents a refined analysis method based on high resolution spectroscopy of the oxygen A-band. The method is validated by Monte Carlo simulation atmospheric spectra. Additionally, a new method to measure the effective optical thickness of cloud layers, based on fitting the measured differential transmissions with a 1-dimensional (discrete ordinate RT model, is presented. These methods are applied to measurements conducted during the cloud radar inter-comparison campaign CLARE’98, which supplied detailed cloud structure information, required for the further analysis. For some exemplary cases, measured path length distributions and optical thicknesses are presented and backed by detailed RT model calculations. For all cases, reasonable PPDs can be retrieved and the effects of the vertical cloud structure are found. The inferred cloud optical thicknesses are in agreement with liquid water path measurements. Key words. Meteorology and atmospheric dynamics (radiative processes; instruments and techniques
Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides
Rosenow, Phil; Bannow, Lars C.; Fischer, Eric W.; Stolz, Wolfgang; Volz, Kerstin; Koch, Stephan W.; Tonner, Ralf
2018-02-01
While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The origin of the computational problems is the strong distortion exerted by the N atoms on most host materials. Here, these issues are resolved by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, it is shown that the distortion field of a single N atom must be allowed to decrease so far that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing us to compute band gaps in very good agreement with experimentally derived reference values. In addition to existing approaches, these results offer a promising ab initio avenue to the electronic structure of dilute nitride semiconductor compounds.
Electronic structure of crystalline uranium nitride: LCAO DFT calculations
International Nuclear Information System (INIS)
Evarestov, R.A.; Losev, M.V.; Panin, A.I.; Mosyagin, N.S.; Titov, A.V.
2008-01-01
The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic-covalent nature. Three 5f-electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f-character of both the valence-band top and the conduction-band bottom. The covalent bonds are formed by the interaction of 7s- and 6d-states of the uranium atom with the 2p-states of the nitrogen atom. It is shown that the inclusion of 5f-electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s-, 5p-, 5d-electrons in the valence shell allows the better agreement with the calculated and experimental cohesive-energy value. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Band structure peculiarities of magnetic photonic crystals
Gevorgyan, A. H.; Golik, S. S.
2017-10-01
In this work we studied light diffraction in magneto-photonic crystals (MPC) having large magneto-optical activity and modulation large depth. The case of arbitrary angles between the direction of the external static magnetic field and the normal to the border of the MPC layer is considered. The problem is solved by Ambartsumian's modified layer addition method. It is found that there is a new type of non-reciprocity, namely, the relation R (α) ≠ R (- α) takes place, where R is the reflection coefficient, and α is the incidence angle. It is shown the formation of new photonic band gap (PBG) at oblique incidence of light, which is not selective for the polarization of the incident light, in the case when the external magnetic field is directed along the medium axis. Such a system can be used as: a tunable polarization filter, polarization mirror, circular (elliptical) polarizer, tunable optical diode, etc.
Two-dimensional microwave band-gap structures of different ...
Indian Academy of Sciences (India)
- stant and/or magnetic permeability (or in particular impedance) are periodic and the propagation of electromagnetic waves is forbidden at certain frequencies when allowed to pass through these structures. This is similar to the electronic band.
Optical model with multiple band couplings using soft rotator structure
Martyanov, Dmitry; Soukhovitskii, Efrem; Capote, Roberto; Quesada, Jose Manuel; Chiba, Satoshi
2017-09-01
A new dispersive coupled-channel optical model (DCCOM) is derived that describes nucleon scattering on 238U and 232Th targets using a soft-rotator-model (SRM) description of the collective levels of the target nucleus. SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate coupling matrix elements of the generalized optical model. Five rotational bands are coupled: the ground-state band, β-, γ-, non-axial- bands, and a negative parity band. Such coupling scheme includes almost all levels below 1.2 MeV of excitation energy of targets. The "effective" deformations that define inter-band couplings are derived from SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a monopolar deformed potential leading to additional couplings between rotational bands. The present DCCOM describes the total cross section differences between 238U and 232Th targets within experimental uncertainty from 50 keV up to 200 MeV of neutron incident energy. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus (CN) formation cross sections, which is significantly different from the one calculated with rigid-rotor potentials with any number of coupled levels.
Band Jahn-Teller structural phase transition in Y2In
Svanidze, E.; Georgen, C.; Hallas, A. M.; Huang, Q.; Santiago, J. M.; Lynn, J. W.; Morosan, E.
2018-02-01
The number of paramagnetic materials that undergo a structural phase transition is rather small, which can perhaps explain the limited understanding of the band Jahn-Teller mechanism responsible for this effect. Here we present a structural phase transition observed in paramagnetic Y2In at temperature T0=250 ±5 K. Below T0, the high-temperature hexagonal P 63/m m c phase transforms into the low-temperature orthorhombic P n m a phase. This transition is accompanied by an unambiguous thermal hysteresis of about 10 K, observed in both magnetic susceptibility M /H (T ) and resistivity ρ (T ) , indicating a first-order transition. Band structure calculations suggest a band Jahn-Teller mechanism, during which the degeneracy of electron bands close to the Fermi energy is broken. We establish that this structural phase transition does not have a magnetic component; however, the possibility of a charge density wave formation has not been eliminated.
Quantum chemistry, band structures and polymers
André, Jean-Marie
2012-06-01
A short review of the long way from the first calculations on polyenes after the second world war to the recent electronic devices like Organic Light Emitting Diodes or Photovoltaic Cells is given. It shows how quantum chemical methods on one side and synthesis or experiments have (or should have) interacted as incentives to new methods and technologies.
Calculation of isotopic profile during band displacement on ion exchange resins
International Nuclear Information System (INIS)
Sonwalkar, A.S.; Puranik, V.D.; D'Souza, A.B.
1981-01-01
A method has been developed to calculate the isotopic profile during band displacement on ion exchange resins using computer simulation. Persoz had utilized this technique earlier for calculating the isotopic profile during band displacement as well as frontal analysis. The present report deals with a simplification of the method used by Persoz by reducing the number of variables and making certain approximations where the separation factor is not far from unity. Calculations were made for the typical case of boron isotope separation. The results obtained by the modified method were found to be in very good agreement with those obtained by using an exact equation, at the same time requiring conside--rably less computer time. (author)
International Nuclear Information System (INIS)
Babitsky, Nicolay A.; Leshok, Darya Y.; Mikhaleva, Natalia S.; Kuzubov, Aleksandr A.; Zhereb, Vladimir P.; Kirik, Sergei D.
2015-01-01
New bismuth borophosphate Bi 4 BPO 10 was obtained by spontaneous crystallization from the melt of correspondent composition at 804 °C. Crystal structure with orthorhombic lattice parameters: a = 22.5731(3) Å, b = 14.0523(2) Å, c = 5.5149(1) Å, V = 1749.34(4), Z = 8, SG Pcab was determined by X-ray powder diffraction technique. The [Bi 2 O 2 ] 2+ -layers, which are typical for bismuth oxide compounds, transform into cationic endless strips of 4 bismuth atoms width directed along the c-axis in Bi 4 BPO 10 . The strips combining stacks are separated by flat triangle [BO 3 ] 3− -anions within stacks. Neighboring stacks are separated by tetrahedral [PO 4 ] 3− -anions and shifted relatively to each other. Bismuth atoms are placed in 5–7 vertex oxygen irregular polyhedra. Bi 4 BPO 10 is stable up to 812 °C, then melts according to the peritectic law. The absorption spectrum in the range 350–700 nm was obtained and the width of the forbidden band was estimated as 3.46 eV. The band electronic structure of Bi 4 BPO 10 was modeled using DFT approach. The calculated band gap (3.56 eV) is in good agreement with the experimentally obtained data. - Graphical abstract: Display Omitted - Highlights: • New bismuth borophosphate with composition Bi 4 BPO 10 was synthesized. • The crystal structure was determined by X-ray powder diffraction technique. • Bismuth-oxygen part [Bi 4 O 3 ] 6+ forms endless strips of 4 bismuth atoms width. • Electronic structure was modeled by DFT method. • The calculated band gap (3.56 eV) is very close to the experimental one (3.46 eV)
Stability of graphene band structures against an external periodic perturbation: Na on graphene
Hwang, C. G.; Shin, S. Y.; Choi, Seon-Myeong; Kim, N. D.; Uhm, S. H.; Kim, H. S.; Hwang, C. C.; Noh, D. Y.; Jhi, Seung-Hoon; Chung, J. W.
2009-03-01
The electronic structure of Na-adsorbed graphenes formed on the 6H-SiC(0001) substrate was studied using angle-resolved photoemission spectroscopy with synchrotron photons and ab initio pseudopotential calculations. It was found that the band of the graphenes sensitively changes upon Na adsorption especially at low temperature. With increasing Na dose, the π band appears to be quickly diffused into the background at 85 K whereas it becomes significantly enhanced with its spectral intensity at room temperature (RT). A new parabolic band centered at ktilde 1.15Å-1 also forms near Fermi energy with Na at 85 K while no such band was observed at RT. Such changes in the band structure are found to be reversible with temperature. The changes in the π band of graphene are mainly driven by the Na-induced potential especially at low temperature where the potential becomes periodic due to the crystallized Na overlayer. The new parabolic band turns out to be the π band of the underlying buffer layer partially filled by the charge transfer from Na adatoms. The increase in the hopping rate of Na adatoms at RT by 5 orders of magnitude prevents such a charge transfer, explaining the absence of the new band at RT.
Effect of pressure on the structural properties and electronic band structure of GaSe
Energy Technology Data Exchange (ETDEWEB)
Schwarz, U.; Olguin, D.; Syassen, K. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Cantarero, A. [Department of Materials Sciences, University of Valencia, 46000 Burjasot (Spain); Hanfland, M. [European Synchrotron Radiation Facility, BP 220, 38043 Grenoble (France)
2007-01-15
The structural properties of GaSe have been investigated up to 38 GPa by monochromatic X-ray diffraction. The onset of the phase transition from the {epsilon}-GaSe to a disordered NaCl-type structural motif is observed near 21 GPa. Using the experimentally determined lattice parameters of the layered {epsilon}-phase as input, constrained ab-initio total energy calculations were performed in order to optimize the internal structural parameters at different pressures. The results obtained for the nearest-neighbor Ga-Se distance agree with those derived from recent EXAFS measurements. In addition, information is obtained on the changes of Ga-Ga and Se-Se bond lengths which were not accessible to a direct experimental determination yet. Based on the optimized structural parameters, we report calculations of band gap changes of {epsilon}-GaSe under pressure. The optical response and electronic band structure of the metallic high-pressure phase of GaSe are discussed briefly. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Pathway to oxide photovoltaics via band-structure engineering of SnO
Directory of Open Access Journals (Sweden)
Haowei Peng
2016-10-01
Full Text Available All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. SnO has exceptional doping and transport properties among oxides, but suffers from a strongly indirect band gap. Here, we address this shortcoming by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, and Zn. Using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct semiconductors are achievable, while the comparatively small effective masses are preserved in the alloys. Initial thin film synthesis and characterization support the feasibility of the approach.
Pathway to oxide photovoltaics via band-structure engineering of SnO
Peng, Haowei; Bikowski, Andre; Zakutayev, Andriy; Lany, Stephan
2016-10-01
All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. SnO has exceptional doping and transport properties among oxides, but suffers from a strongly indirect band gap. Here, we address this shortcoming by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, and Zn). Using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct semiconductors are achievable, while the comparatively small effective masses are preserved in the alloys. Initial thin film synthesis and characterization support the feasibility of the approach.
Band Structure and Quantum Confined Stark Effect in InN/GaN superlattices
DEFF Research Database (Denmark)
Gorczyca, I.; Suski, T.; Christensen, Niels Egede
2012-01-01
N/GaN(0001) superlattices are investigated, and the variation of the band gap with the thicknesses of the well and the barrier is discussed. Superlattices of the form mInN/nGaN with n ≥ m are simulated using band structure calculations in the Local Density Approximation with a semiempirical correction...... for the gap error. The calculated band gap shows a strong decrease with the thickness (m) of the InN well. In superlattices containing a single layer of InN (m = 1) the band gap increases weakly with the GaN barrier thickness n, reaching a saturation value around 2 eV. In superlattices with n = m and n > 5...
Electron momentum density, band structure, and structural properties of SrS
Energy Technology Data Exchange (ETDEWEB)
Sharma, G., E-mail: gsphysics@gmail.com [University of Kota, Department of Pure and Applied Physics (India); Munjal, N.; Vyas, V. [Banasthali University, Department of Physics (India); Kumar, R.; Sharma, B. K. [University of Rajasthan, Department of Physics (India); Joshi, K. B. [MLS University, Department of Physics (India)
2013-10-15
The electron momentum density, the electronic band structure, and the structural properties of SrS are presented in this paper. The isotropic Compton profile, anisotropies in the directional Compton profiles, the electronic band structure and density of states are calculated using the ab initio periodic linear combination of atomic orbitals method with the CRYSTAL06 code. Structural parameters of SrS-lattice constants and bulk moduli in the B1 and B2 phases-are computed together with the transition pressure. The computed parameters are well in agreement with earlier investigations. To compare the calculated isotropic Compton profile, measurement on polycrystalline SrS is performed using 5Ci-{sup 241}Am Compton spectrometer. Additionally, charge transfer is studied by means of the Compton profiles computed from the ionic model. The nature of bonding in the isovalent SrS and SrO compounds is compared on the basis of equal-valenceelectron-density profiles and the bonding in SrS is found to be more covalent than in SrO.
Band structures and localization properties of aperiodic layered phononic crystals
Energy Technology Data Exchange (ETDEWEB)
Yan Zhizhong, E-mail: zzyan@bit.edu.cn [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)
2012-03-15
The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.
Band structures of 4f and 5f materials studied by angle-resolved photoelectron spectroscopy.
Fujimori, Shin-ichi
2016-04-20
Recent remarkable progress in angle-resolved photoelectron spectroscopy (ARPES) has enabled the direct observation of the band structures of 4f and 5f materials. In particular, ARPES with various light sources such as lasers (hν ~ 7 eV) or high-energy synchrotron radiations (hν >/~ 400 eV) has shed light on the bulk band structures of strongly correlated materials with energy scales of a few millielectronvolts to several electronvolts. The purpose of this paper is to summarize the behaviors of 4f and 5f band structures of various rare-earth and actinide materials observed by modern ARPES techniques, and understand how they can be described using various theoretical frameworks. For 4f-electron materials, ARPES studies of CeMIn5(M = Rh, Ir, and Co) and YbRh2Si2 with various incident photon energies are summarized. We demonstrate that their 4f electronic structures are essentially described within the framework of the periodic Anderson model, and that the band-structure calculation based on the local density approximation cannot explain their low-energy electronic structures. Meanwhile, electronic structures of 5f materials exhibit wide varieties ranging from itinerant to localized states. For itinerant U5f compounds such as UFeGa5, their electronic structures can be well-described by the band-structure calculation assuming that all U5f electrons are itinerant. In contrast, the band structures of localized U5f compounds such as UPd3 and UO2 are essentially explained by the localized model that treats U5f electrons as localized core states. In regards to heavy fermion U-based compounds such as the hidden-order compound URu2Si2, their electronic structures exhibit complex behaviors. Their overall band structures are generally well-explained by the band-structure calculation, whereas the states in the vicinity of EF show some deviations due to electron correlation effects. Furthermore, the electronic structures of URu2Si2 in the paramagnetic and hidden-order phases are
Topological classification of crystalline insulators through band structure combinatorics
Kruthoff, J.; de Boer, J.; van Wezel, J.; Kane, C.L.; Slager, R.J.
2017-01-01
We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure in all physically relevant dimensions. The algorithm applies to crystals without time-reversal, particle-hole, chiral, or any other anticommuting or
Two-dimensional microwave band-gap structures of different ...
Indian Academy of Sciences (India)
Abstract. We report the use of low dielectric constant materials to form two- dimensional microwave band-gap structures for achieving high gap-to-midgap ratio. The variable parameters chosen are the lattice spacing and the geometric structure. The se- lected geometries are square and triangular and the materials chosen ...
The Electronic Band Structure of Platinum Oxide (PtO) | Omehe ...
African Journals Online (AJOL)
We have performed the electronic band structure of the bulk and monolayer of PtO using the full potential linear muffin-tin orbital and the projector augmented wave method with the density functional theory. We applied the LDA and LDA+U scheme to both methods. It was found out that the LDA calculation of bulk PtO ...
Photonic Band Structure of Dispersive Metamaterials Formulated as a Hermitian Eigenvalue Problem
Raman, Aaswath
2010-02-26
We formulate the photonic band structure calculation of any lossless dispersive photonic crystal and optical metamaterial as a Hermitian eigenvalue problem. We further show that the eigenmodes of such lossless systems provide an orthonormal basis, which can be used to rigorously describe the behavior of lossy dispersive systems in general. © 2010 The American Physical Society.
International Nuclear Information System (INIS)
Gao Jinwei; Bao Qianqian; Wan Rengang; Cui Cuili; Wu Jinhui
2011-01-01
We study a cold atomic sample coherently driven into the five-level triple-Λ configuration for attaining a dynamically controlled triple photonic band-gap structure. Our numerical calculations show that three photonic band gaps with homogeneous reflectivities up to 92% can be induced on demand around the probe resonance by a standing-wave driving field in the presence of spontaneously generated coherence. All these photonic band gaps are severely malformed with probe reflectivities declining rapidly to very low values when spontaneously generated coherence is gradually weakened. The triple photonic band-gap structure can also be attained in a five-level chain-Λ system of cold atoms in the absence of spontaneously generated coherence, which however requires two additional traveling-wave fields to couple relevant levels.
Photonic band structure of isotropic and anisotropic Abrikosov lattices in superconductors
Energy Technology Data Exchange (ETDEWEB)
Zandi, Hesam [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of)], E-mail: zandi@ee.sharif.edu; Kokabi, Alireza [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of); Jafarpour, Aliakbar [School of Physics, Georgia Institute of Technology, Atlanta, GA 30332-0430 (United States); Khorasani, Sina [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of); Fardmanesh, Mehdi [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of)], E-mail: fardmanesh@sharif.edu; Adibi, Ali [School of Electrical and Computer Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0250 (United States)
2007-12-01
We have performed a numerical solution for band structure of an Abrikosov vortex lattice in type-II superconductors forming a periodic array in two dimensions for applications of incorporating the photonic crystals concept into superconducting materials with possibilities for optical electronics. The implemented numerical method is based on the extensive numerical solution of the Ginzburg-Landau equation for calculating the parameters of the two-fluid model and obtaining the band structure from the permittivity for both orthogonal polarizations, which depends on the above parameters and the frequency. This is while the characteristics of such crystals highly vary with an externally applied static normal magnetic field, leading to nonlinear behavior of the band structure, which also has nonlinear dependence on the temperature. The similar analysis for every arbitrary lattice structure is also possible to be developed by this approach as presented in this work. We also present some examples and discuss the results.
Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations
Einollahzadeh, H.; Dariani, R. S.; Fazeli, S. M.
2015-01-01
In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods. We plot the band structure of penta-graphene which calculated with the generalized gradient approximation functional, about Fermi energy.
Optimum design of band-gap beam structures
DEFF Research Database (Denmark)
Olhoff, Niels; Niu, Bin; Cheng, Gengdong
2012-01-01
in the present paper that such an a priori assumption is not necessary since, in general, just the maximization of the gap between two consecutive natural frequencies leads to significant design periodicity. The aim of this paper is to maximize frequency gaps by shape optimization of transversely vibrating......The design of band-gap structures receives increasing attention for many applications in mitigation of undesirable vibration and noise emission levels. A band-gap structure usually consists of a periodic distribution of elastic materials or segments, where the propagation of waves is impeded...... or significantly suppressed for a range of external excitation frequencies. Maximization of the band-gap is therefore an obvious objective for optimum design. This problem is sometimes formulated by optimizing a parameterized design model which assumes multiple periodicity in the design. However, it is shown...
Quasiparticle GW calculations within the GPAW electronic structure code
DEFF Research Database (Denmark)
Hüser, Falco
properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...... properties. However, it has several drawbacks. A conceptual problem is the diculty of interpreting the calculated results with respect to experimentally measured quantities, resulting in, for example, the “band gap problem” in semiconductors. A practical issue is the necessity of adapting the method......The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...
2015-03-20
vacancy and added impurities in them are investigated using 96 atom slab of graphene . The relaxed structures and charge distribution plots of graphene 24... graphene gets reconstructed. In order to further improve the band gap opening in the graphene we introduced impurity atoms in the vacancies and...distorted Dirac cones at the Fermi point can be a check mark for presence of equal concentration of p-type and n-type impurities in graphene . The
Unfolding method for first-principles LCAO electronic structure calculations
Lee, Chi-Cheng; Yamada-Takamura, Yukiko; Ozaki, Taisuke
2013-08-01
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (LCAO) method, and present a general formula to calculate the unfolded spectral weight. The LCAO basis set is ideal for the unfolding method because the basis functions allocated to each atomic species are invariant regardless of the existence of surface and impurity. The unfolded spectral weight is well defined by the property of the LCAO basis functions. In exchange for the property, the non-orthogonality of the LCAO basis functions has to be taken into account. We show how the non-orthogonality can be properly incorporated in the general formula. As an illustration of the method, we calculate the dispersive quantized spectral weight of a ZrB2 slab and show strong spectral broadening in the out-of-plane direction, demonstrating the usefulness of the unfolding method.
Unfolding method for first-principles LCAO electronic structure calculations
International Nuclear Information System (INIS)
Lee, Chi-Cheng; Yamada-Takamura, Yukiko; Ozaki, Taisuke
2013-01-01
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (LCAO) method, and present a general formula to calculate the unfolded spectral weight. The LCAO basis set is ideal for the unfolding method because the basis functions allocated to each atomic species are invariant regardless of the existence of surface and impurity. The unfolded spectral weight is well defined by the property of the LCAO basis functions. In exchange for the property, the non-orthogonality of the LCAO basis functions has to be taken into account. We show how the non-orthogonality can be properly incorporated in the general formula. As an illustration of the method, we calculate the dispersive quantized spectral weight of a ZrB 2 slab and show strong spectral broadening in the out-of-plane direction, demonstrating the usefulness of the unfolding method. (paper)
Unfolding method for first-principles LCAO electronic structure calculations.
Lee, Chi-Cheng; Yamada-Takamura, Yukiko; Ozaki, Taisuke
2013-08-28
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (LCAO) method, and present a general formula to calculate the unfolded spectral weight. The LCAO basis set is ideal for the unfolding method because the basis functions allocated to each atomic species are invariant regardless of the existence of surface and impurity. The unfolded spectral weight is well defined by the property of the LCAO basis functions. In exchange for the property, the non-orthogonality of the LCAO basis functions has to be taken into account. We show how the non-orthogonality can be properly incorporated in the general formula. As an illustration of the method, we calculate the dispersive quantized spectral weight of a ZrB2 slab and show strong spectral broadening in the out-of-plane direction, demonstrating the usefulness of the unfolding method.
Design for maximum band-gaps in beam structures
DEFF Research Database (Denmark)
Olhoff, Niels; Niu, Bin; Cheng, Gengdong
2012-01-01
This paper aims to extend earlier optimum design results for transversely vibrating Bernoulli-Euler beams by determining new optimum band-gap beam structures for (i) different combinations of classical boundary conditions, (ii) much larger values of the orders n and n-1 of adjacent upper and lowe...
Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds
International Nuclear Information System (INIS)
Jungwirth, T.; Novak, V.; Cukr, M.; Zemek, J.; Marti, X.; Horodyska, P.; Nemec, P.; Holy, V.; Maca, F.; Shick, A. B.; Masek, J.; Kuzel, P.; Nemec, I.; Gallagher, B. L.; Campion, R. P.; Foxon, C. T.; Wunderlich, J.
2011-01-01
Our ab initio theory calculations predict a semiconducting band structure of I-Mn-V compounds. We demonstrate on LiMnAs that high-quality materials with group-I alkali metals in the crystal structure can be grown by molecular beam epitaxy. Optical measurements on the LiMnAs epilayers are consistent with the theoretical electronic structure. Our calculations also reproduce earlier reports of high antiferromagnetic ordering temperature and predict large, spin-orbit-coupling-induced magnetic anisotropy effects. We propose a strategy for employing antiferromagnetic semiconductors in high-temperature semiconductor spintronics.
International Nuclear Information System (INIS)
Wei, S.; Zunger, A.
1998-01-01
Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔE v between all II endash VI and separately between III endash V semiconductor compounds. Fundamental regularities are uncovered: for common-cation systems ΔE v decreases when the cation atomic number increases, while for common-anion systems ΔE v decreases when the anion atomic number increases. We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trends. copyright 1998 American Institute of Physics
Modulated structure calculated for superconducting hydrogen sulfide
Energy Technology Data Exchange (ETDEWEB)
Majumdar, Arnab; Tse, John S.; Yao, Yansun [Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, SK (Canada)
2017-09-11
Compression of hydrogen sulfide using first principles metadynamics and molecular dynamics calculations revealed a modulated structure with high proton mobility which exhibits a diffraction pattern matching well with experiment. The structure consists of a sublattice of rectangular meandering SH{sup -} chains and molecular-like H{sub 3}S{sup +} stacked alternately in tetragonal and cubic slabs forming a long-period modulation. The novel structure offers a new perspective on the possible origin of the superconductivity at very high temperatures in which the conducting electrons in the SH chains are perturbed by the fluxional motions of the H{sub 3}S resulting in strong electron-phonon coupling. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
X-band photonic band-gap accelerator structure breakdown experiment
Directory of Open Access Journals (Sweden)
Roark A. Marsh
2011-02-01
Full Text Available In order to understand the performance of photonic band-gap (PBG structures under realistic high gradient, high power, high repetition rate operation, a PBG accelerator structure was designed and tested at X band (11.424 GHz. The structure consisted of a single test cell with matching cells before and after the structure. The design followed principles previously established in testing a series of conventional pillbox structures. The PBG structure was tested at an accelerating gradient of 65 MV/m yielding a breakdown rate of two breakdowns per hour at 60 Hz. An accelerating gradient above 110 MV/m was demonstrated at a higher breakdown rate. Significant pulsed heating occurred on the surface of the inner rods of the PBG structure, with a temperature rise of 85 K estimated when operating in 100 ns pulses at a gradient of 100 MV/m and a surface magnetic field of 890 kA/m. A temperature rise of up to 250 K was estimated for some shots. The iris surfaces, the location of peak electric field, surprisingly had no damage, but the inner rods, the location of the peak magnetic fields and a large temperature rise, had significant damage. Breakdown in accelerator structures is generally understood in terms of electric field effects. These PBG structure results highlight the unexpected role of magnetic fields in breakdown. The hypothesis is presented that the moderate level electric field on the inner rods, about 14 MV/m, is enhanced at small tips and projections caused by pulsed heating, leading to breakdown. Future PBG structures should be built to minimize pulsed surface heating and temperature rise.
Block Tridiagonal Matrices in Electronic Structure Calculations
DEFF Research Database (Denmark)
Petersen, Dan Erik
in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps......This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission...... is developed and compared to standard Gaussian elimination, where it is shown to be qualitatively quicker for the task of determining the block tridiagonal portion of the Green’s function matrix. The Sweep algorithm is then parallelized via a straightforward approach in order to enable moderate speedup...
Dass, Devi
2018-03-01
Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pz orbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.
Crystal structure and energy band and optical properties of phosphate Sr3P4O13
International Nuclear Information System (INIS)
Zhang, Y.-C.; Cheng, W.-D.; Wu, D.-S.; Zhang, H.; Chen, D.-G.; Gong, Y.-J.; Kan, Z.-G.
2004-01-01
A single crystal of the compound Sr 3 P 4 O 13 has been found and the crystal structure has been characterized by means of single crystal X-ray diffraction analysis. The compound crystallizes in triclinic system and belongs to space group P1-bar. It builds up from SrO 7 polyhedra and P 4 O 13 -6 anions and has a layered structure, and the Sr atoms are located in the interlayer space. The absorption and luminescence spectrum of Sr 3 P 4 O 13 microcrystals have been measured. The calculated results of crystal energy band structure by the DFT show that the solid state of Sr 3 P 4 O 13 is an isolator with direct band gap. The calculated total and partial density of states indicate that the top valence bands are contributions from P 3p and O 2p states and low conduction bands mostly originate from Sr atomic states. The calculated optical response functions expect that the Sr 3 P 4 O 13 is a low refractive index, and it is possible that the Sr 3 P 4 O 13 is used to make transparent material between the UV and FR light zone
QUANTITATIVE ANALYSIS OF BANDED STRUCTURES IN DUAL-PHASE STEELS
Directory of Open Access Journals (Sweden)
Benoit Krebs
2011-05-01
Full Text Available Dual-Phase (DP steels are composed of martensite islands dispersed in a ductile ferrite matrix, which provides a good balance between strength and ductility. Current processing conditions (continuous casting followed by hot and cold rolling generate 'banded structures' i.e., irregular, parallel and alternating bands of ferrite and martensite, which are detrimental to mechanical properties and especially for in-use properties. We present an original and simple method to quantify the intensity and wavelength of these bands. This method, based on the analysis of covariance function of binary images, is firstly tested on model images. It is compared with ASTM E-1268 standard and appears to be more robust. Then it is applied on real DP steel microstructures and proves to be sufficiently sensitive to discriminate samples resulting from different thermo-mechanical routes.
Electronic structure of crystalline uranium nitride: LCAO DFT calculations
International Nuclear Information System (INIS)
Ehvarestov, R.A.; Panin, A.I.; Losev, M.V.
2007-01-01
The results of electronic structure calculations performed for the first time for crystalline uranium nitride and using a LCAO basis are discussed. For calculations we used the density functional method with the PW91 exchange correlation potential and a variety of relativistic core potentials for the uranium atom. The calculated atomization energy of the crystal agrees well with the experimental data and with the results of calculations with the plane wave basis. It is shown that a chemical bond in crystalline uranium nitride is a metal covalent bond. The metal component of the bond is due to the 5f electrons localized on the uranium atom and having energies near the Fermi level and the bottom of the conduction band. The covalent component of the chemical bond results from an overlap between the uranium 6d and 7s valence orbitals and the nitrogen 2p atomic orbitals. Inclusion of the 5f electrons in the core of the uranium atom introduces relatively minor changes in the calculated binding energy and electron density distribution [ru
Atomic Reference Data for Electronic Structure Calculations
Kotochigova, S; Shirley, E L
We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).
Lattice QCD Calculation of Nucleon Structure
International Nuclear Information System (INIS)
Liu, Keh-Fei; Draper, Terrence
2016-01-01
It is emphasized in the 2015 NSAC Long Range Plan that 'understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics.' Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, ?NN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the 'quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the D s meson decay constant f D s , the strangeness and charmness, the meson mass decomposition and the
Lattice QCD Calculation of Nucleon Structure
Energy Technology Data Exchange (ETDEWEB)
Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy
2016-08-30
It is emphasized in the 2015 NSAC Long Range Plan that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, πNN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the D_{s} meson decay constant f_{Ds}, the strangeness and charmness, the meson mass
Three-dimensional photonic band gaps in woven structures
Tsai Ya Chih; Pendry, J B
1998-01-01
In this paper, we studied the photonic properties of dielectric fibres woven into three-dimensional (3D) structures. Such fibres can be fabricated on the micrometre scale, and hence the gaps are in the far-infrared to the infrared regime. The vector-wave transfer matrix method is applied to evaluate the photonic band structures. We have also employed the constant-frequency dispersion surface scheme to investigate the development of a full band gap. Such a 3D absolute gap is observed in a rectangular lattice, but at a fairly large dielectric constant for the fibres. Ways to improve on this have been suggested. Our study indicates that woven structures are promising materials for realizing the 3D photonic insulator in the infrared regime. (author)
Ueda, Shigenori; Hamada, Ikutaro
2017-12-01
The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.
Charry, Edgar; Lai, Daniel T H; Begg, Rezaul K; Palaniswami, Marimuthu
2009-01-01
As a promising alternative to laboratory-constrained video capture systems in studies of human movement, inertial sensors (accelerometers and gyroscopes) are recently gaining popularity. Secondary quantities such as velocity, displacement and joint angles can be calculated through integration of acceleration and angular velocities. It is broadly accepted that this procedure is significantly influenced by accumulative errors due to integration, arising from sensor noise, non-linearities, asymmetries, sensitivity variations and bias drifts. In this paper, we assess the effectiveness of applying band-pass filtering to raw inertial sensor data under the assumption that sensor drift errors occur in the low frequency spectrum. The normalized correlation coefficient rho of the Fast Fourier Transform (FFT) spectra corresponding to vertical toe acceleration from inertial sensors and from a video capture system as a function of digital band-pass filter parameters is compared. The Root Mean Square Error (RMSE) of the vertical toe displacement for 30 second walking windows is calculated for 2 healthy subjects over a range of 4 walking speeds. The lowest RMSE and highest cross correlation achieved for the slowest walking speed of 2.5Km/h was 3.06cm and 0.871 respectively, and 2.96cm and 0.952 for the fastest speed of 5.5Km/h.
Structure Characterization calculation of Tetragonal Zirconia
Energy Technology Data Exchange (ETDEWEB)
Feng, J; Wang, X Y; Ren, X R; Huang, Z C; Pan, W [State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing, 100084 (China); Zhou, R, E-mail: fengj09@mails.tsinghua.edu.cn, E-mail: panw@mail.tsinghua.edu.cn [Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, Kunming University of Science and Technology, Kunming 650093 (China)
2011-10-29
Structure characterization and elastic properties of tetragonal phase of zirconia have been investigated by density functional theory (DFT). The XRD spectrums and vibration properties of Raman active modes of T-ZrO{sub 2} were calculated and the results were compared with references. The calculated results have showed researchers may distinguish cubic and tetragonal phases used XRD spectrums in the 2 range of 72.5{sup 0}-75.5{sup 0}, 122{sup 0}-129{sup 0} and 138{sup 0}-148{sup 0}. The calculated vibrated properties of Raman active modes as follows: the modes of Zr-O stretching are 262.6, 486.2, and 641.6 cm{sup -1} the modes of Zr-O bending and O-O coupling are 344.4 and 606.9 cm{sup -1} and the modes of Zr-O-Zr or O-Zr-O bending is 141.2 cm{sup -1}.
Yang, Pei; Shi, Li-Jie; Zhang, Jian-Min; Liu, Gui-Bin; Yang, Shengyuan A.; Guo, Wei; Yao, Yugui
2018-01-01
Tuning band gaps of semiconductors in terms of defect control is essential for the optical and electronic properties of photon emission or photon harvesting devices. By using first-principles calculations, we study the stability condition of bulk CuInS2 and formation energies of point and complex defects in CuInS2 with hybrid exchange-correlation functionals. We find that at Cu-rich and In-poor conditions, 2Cui + CuIn is the main complex defect, while InCu + 2VCu is the main complex defect at In-rich and Cu-poor conditions. Such stable complex defects provide the feasibility of tuning band gaps by varying the [Cu]/[In] molar ratios. These results present how the off-stoichiometry CuInS2 crystal structures, and electronic and optical properties can be optimized by tuning the [Cu]/[In] ratio and Fermi level, and highlight the importance of complex defects in achieving better photoelectric performance in CuInS2. Such band gap tuning in terms of complex defect engineering is a general approach and thus applicable to other photo-harvest or light-emission semiconductors.
Efficient evaluation of atom tunneling combined with electronic structure calculations.
Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes
2018-03-14
Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.
Efficient evaluation of atom tunneling combined with electronic structure calculations
Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes
2018-03-01
Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H3BNH3 molecule dissociates to form H2. Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.
High-spin structure of yrast-band in Kr
Indian Academy of Sciences (India)
pp. 185–189. High-spin structure of yrast-band in. 78. Kr. P K JOSHI, R PALIT, H C JAIN, S NAGARAJ and J A SHEIKH. Tata Institute of Fundamental Research, Mumbai 400 005, India. Abstract. Lifetime of levels up to 22. ·. , have been measured in Kr and an oblate shape is assigned to the ground state using the CSM and ...
Importance of complex band structure and resonant states for tunneling
Czech Academy of Sciences Publication Activity Database
Dederichs, P. H.; Mavropoulos, Ph.; Wunnicke, O.; Papanikolaou, N.; Bellini, V.; Zeller, R.; Drchal, Václav; Kudrnovský, Josef
2002-01-01
Roč. 240, - (2002), s. 108-113 ISSN 0304-8853 R&D Projects: GA AV ČR IAA1010829; GA ČR GA202/00/0122; GA MŠk OC P5.30 Grant - others:TSR(XX) 01398 Institutional research plan: CEZ:AV0Z1010914 Keywords : magnetoresistance * tunneling * band structure * interface effects Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.046, year: 2002
International Nuclear Information System (INIS)
Heng, Jiang; Mi-Lin, Zhang; Yu-Ren, Wang; Yan-Ping, Hu; Ding, Lan; Qun-Li, Wu; Huan-Tong, Lu
2010-01-01
The interpenetrating network structure provides an interesting avenue to novel materials. Locally resonant phononic crystal (LRPC) exhibits excellent sound attenuation performance based on the periodical arrangement of sound wave scatters. Combining the LRPC concept and interpenetrating network glassy structure, this paper has developed a new material which can achieve a wide band underwater strong acoustic absorption. Underwater absorption coefficients of different samples were measured by the pulse tube. Measurement results show that the new material possesses excellent underwater acoustic effects in a wide frequency range. Moreover, in order to investigate impacts of locally resonant units, some defects are introduced into the sample. The experimental result and the theoretical calculation both show that locally resonant units being connected to a network structure play an important role in achieving a wide band strong acoustic absorption. (condensed matter: structure, thermal and mechanical properties)
The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot
International Nuclear Information System (INIS)
Voemel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques, Osni A.; Dongarra, Jack J.
2007-01-01
We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations
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...
Band gaps in grid structure with periodic local resonator subsystems
Zhou, Xiaoqin; Wang, Jun; Wang, Rongqi; Lin, Jieqiong
2017-09-01
The grid structure is widely used in architectural and mechanical field for its high strength and saving material. This paper will present a study on an acoustic metamaterial beam (AMB) based on the normal square grid structure with local resonators owning both flexible band gaps and high static stiffness, which have high application potential in vibration control. Firstly, the AMB with variable cross-section frame is analytically modeled by the beam-spring-mass model that is provided by using the extended Hamilton’s principle and Bloch’s theorem. The above model is used for computing the dispersion relation of the designed AMB in terms of the design parameters, and the influences of relevant parameters on band gaps are discussed. Then a two-dimensional finite element model of the AMB is built and analyzed in COMSOL Multiphysics, both the dispersion properties of unit cell and the wave attenuation in a finite AMB have fine agreement with the derived model. The effects of design parameters of the two-dimensional model in band gaps are further examined, and the obtained results can well verify the analytical model. Finally, the wave attenuation performances in three-dimensional AMBs with equal and unequal thickness are presented and discussed.
Calculating the SnS(010) surface electronic structure using the green function method
Jahangirli, Z. A.
2011-08-01
The electronic structure of the (010) surface in a layered SnS semiconductor terminating with Sn and S atomic planes is calculated by the Green function method. The electronic structure of a perfect crystal is calculated according to the linear combination of atomic orbitals (LCAO) using Slater s-, p-, and d-orbitals. Defect-induced changes in the density of states and the origin and orbital composition of electronic states in the band gap are discussed.
Energy Technology Data Exchange (ETDEWEB)
Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori [Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu 514-8507 (Japan); Freeman, Arthur J. [Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)
2014-03-31
The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal Al{sub x}Ga{sub 1−x}P and Al{sub x}Ga{sub 1−x}As alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.
Optical processes in different types of photonic band gap structures
Wang, Zhiguo; Gao, Mengqin; Ullah, Zakir; Chen, Haixia; Zhang, Dan; Zhang, Yiqi; Zhang, Yanpeng
2015-06-01
For the first time, we investigate the photonic band gap (PBG) structure in the static and moving electromagnetically induced grating (EIG) through scanning the frequency detunings of the probe field, dressing field and coupling field. Especially, the suppression and enhancement of the four wave mixing band gap signal (FWM BGS) and the probe transmission signal (PTS) can be observed when we scan the dressing field frequency detuning in the FWM BGS system. It is worth noting that the PBG structure and FWM BGS appear at the right of the electromagnetically induced transparency (EIT) position in the case of scanning the frequency detuning of the coupling field in the FWM BGS system, while the PBG structure and FWM BGS appears at the left of the EIT position on the condition of scanning the probe field frequency detuning. Moreover, in the moving PBG structure, we can obtain the nonreciprocity of FWM BGS. Furthermore, we can modulate the intensity, width, location of the FWM BGS and PTS through changing the frequency detunings and intensities of the probe field, dressing field and coupling field, sample length and the frequency difference of coupling fields in EIG. Such scheme could have potential applications in optical diodes, amplifiers and quantum information processing.
International Nuclear Information System (INIS)
Yang Ping; Li Pei; Zhang Li-Qiang; Wang Xiao-Liang; Wang Huan; Song Xi-Fu; Xie Fang-Wei
2012-01-01
The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first-principles calculations. The results show that the lattice constants change linearly with stress. Band gaps are broadened linearly as the uniaxial compressive stress increases. The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction, and the reason for band gap of n-type ZnO changing with stress is also explained. The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy. However, when the energy is higher than 4.0 eV, the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears. There are two peaks in the absorption spectrum in an energy range of 4.0–13.0 eV. The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO, which supplies the theoretical reference value for the modulation of the band gap of doped ZnO. (condensed matter: structural, mechanical, and thermal properties)
DEFF Research Database (Denmark)
Shen, Ming; Ren, Jian; Mikkelsen, Jan Hvolgaard
2016-01-01
This paper presents an ultra-wideband band-pass filter designed using a slot-line ring resonator and two pairs of embedded circular slot structures. The slot-line ring resonator is used to form the desired UWB passband, and the upper stop-band response is suppressed by embedding the circular slot...
Band Gap Opening Induced by the Structural Periodicity in Epitaxial Graphene Buffer Layer.
N Nair, Maya; Palacio, Irene; Celis, Arlensiú; Zobelli, Alberto; Gloter, Alexandre; Kubsky, Stefan; Turmaud, Jean-Philippe; Conrad, Matthew; Berger, Claire; de Heer, Walter; Conrad, Edward H; Taleb-Ibrahimi, Amina; Tejeda, Antonio
2017-04-12
The epitaxial graphene buffer layer on the Si face of hexagonal SiC shows a promising band gap, of which the precise origin remains to be understood. In this work, we correlate the electronic to the atomic structure of the buffer layer by combining angle resolved photoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), and high-resolution scanning transmission electron microscopy (HR-STEM). We show that the band structure in the buffer has an electronic periodicity related to the structural periodicity observed in STM images and published X-ray diffraction. Our HR-STEM measurements show the bonding of the buffer layer to the SiC at specific locations separated by 1.5 nm. This is consistent with the quasi 6 × 6 periodic corrugation observed in the STM images. The distance between buffer C and SiC is 1.9 Å in the bonded regions and up to 2.8 Å in the decoupled regions, corresponding to a 0.9 Å corrugation of the buffer layer. The decoupled regions are sp 2 hybridized. Density functional tight binding (DFTB) calculations demonstrate the presence of a gap at the Dirac point everywhere in the buffer layer, even in the decoupled regions where the buffer layer has an atomic structure close to that of graphene. The surface periodicity also promotes band in the superperiodic Brillouin zone edges as seen by photoemission and confirmed by our calculations.
Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins
Shea, Patrick B.; Kanicki, Jerzy
2012-04-01
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Band structures, densities of states, and orbitals are calculated for H2, Cu, Ni, and Zn core substitutions of the unit cell of solid TBP, as deposited via soluble precursors that are thermally annealed to produce polycrystalline, semiconducting thin-films. While the unit cells of the studied MTBPs are nearly isomorphous, substitution of the core atoms alters the structure of the bands around the energy bandgap and the composition of the densities of states. Cu and Ni core substitutions introduce nearly dispersionless energy bands near the valence and conduction band edges, respectively, that form acceptor or deep generation/recombination states.
International Nuclear Information System (INIS)
Zhang, Shunzu; Gao, Yuanwen
2017-01-01
A theoretical model is established to study the size-dependent performance of flexural wave propagation in magneto-elastic phononic crystal (PC) nanobeam with surface effect based on Euler–Bernoulli beam theory and Gurtin–Murdoch theory. Considering the magneto-mechanical coupling constitutive relation of magnetostrictive material, the influence of surface effect on band structure is calculated by the plane wave expansion method for PC nanobeam subjected to pre-stress and magnetic field loadings. Through the example of an epoxy/Terfenol-D PC nanobeam, it can be observed that the characteristics of flexural wave band structures are size-dependent, and remarkably affected by surface effect when the dimension of the PC beam reduces to the nanoscale. The edges and width of the band gap with surface effect are higher than those without surface effect, especially for high frequency region. And surface effect gradually reduces with the increasing of bulk layer-to-surface layer thickness ratio until the band gap descends to a constant for the conventional one in the absence of surface effect. The effects of surface elasticity and piezomagneticity on band gap are more prominent than the residual surface stress. In addition, a distinctly nonlinear variation of band gap appears under the combined effects of pre-stress and magnetic field. Moreover, with the varying of filling fraction, multi-peaks of the width of the band gap are obtained and discussed. These results could be helpful for the intelligent regulation of magneto-elastic PC nanobeam and the design of nanobeam-based devices. (paper)
Zhang, Shunzu; Gao, Yuanwen
2017-11-01
A theoretical model is established to study the size-dependent performance of flexural wave propagation in magneto-elastic phononic crystal (PC) nanobeam with surface effect based on Euler-Bernoulli beam theory and Gurtin-Murdoch theory. Considering the magneto-mechanical coupling constitutive relation of magnetostrictive material, the influence of surface effect on band structure is calculated by the plane wave expansion method for PC nanobeam subjected to pre-stress and magnetic field loadings. Through the example of an epoxy/Terfenol-D PC nanobeam, it can be observed that the characteristics of flexural wave band structures are size-dependent, and remarkably affected by surface effect when the dimension of the PC beam reduces to the nanoscale. The edges and width of the band gap with surface effect are higher than those without surface effect, especially for high frequency region. And surface effect gradually reduces with the increasing of bulk layer-to-surface layer thickness ratio until the band gap descends to a constant for the conventional one in the absence of surface effect. The effects of surface elasticity and piezomagneticity on band gap are more prominent than the residual surface stress. In addition, a distinctly nonlinear variation of band gap appears under the combined effects of pre-stress and magnetic field. Moreover, with the varying of filling fraction, multi-peaks of the width of the band gap are obtained and discussed. These results could be helpful for the intelligent regulation of magneto-elastic PC nanobeam and the design of nanobeam-based devices.
Valence-band structure of cubic CdS as determined by angle-resolved photoemission
Stampfl, A. P. J.; Hofmann, Ph.; Schaff, O.; Bradshaw, A. M.
1997-04-01
The valence-band structure of cubic CdS along the Γ-Σ-X direction and at all high-symmetry points has been experimentally determined using angle-resolved photoemission and compared to two local density approximation (LDA) calculations as well as to a recent quasiparticle calculation. The Cd 4d level was found to be semibandlike with an energy dispersion of up to 1 eV. The energy difference between the experimental and our calculated linear-muffin-tin orbital (LMTO) LDA energies falls, as expected, along a line of positive gradient. The quasiparticle calculation by Pollmann and co-workers fits the experimental values somewhat better than the LMTO calculation, although a difference of ~1.0 eV was still found to occur for the Cd 4d band. The self-interaction and relaxation-corrected pseudopotential LDA results by the same group give the best fit to within ~+/-0.5 eV for nearly all critical energies measured. Comparison with previously reported photoemission results on the wurtzite structure shows that energies at equivalent symmetry points agree within experimental error.
16O + 16O molecular structures of positive- and negative-parity superdeformed bands in 34S
Directory of Open Access Journals (Sweden)
Taniguchi Yasutaka
2016-01-01
Full Text Available The structures of excited states in 34S are investigated using the antisymmetrized molecular dynamics and generator coordinate method(GCM. The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity super de formed(SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16O + 16O + two valence neutrons in molecular orbitals around the two 16O cores in a cluster picture. The configurations of the two valence neutrons are δ2 and π2 for the positive-parity SD bands and π1δ1 for the negative parity SD band.
Crystal structure, electrical properties and electronic band structure of tantalum ditelluride
Vernes, A; Bensch, W; Heid, W; Naether, C
1998-01-01
Motivated by the unexpectedly strong influence of the Te atoms on the structural and bonding properties of the transition metal tellurides, we have performed a detailed study of TaTe sub 2. Experimentally, this comprises a crystal structure determination as well as electrical resistivity measurements. The former analysis leads to an accurate update of the structural data reported in the 1960s, while the latter provides evidence for the mainly electronic character of scattering processes leading to the electrical conductivity. In addition, the electronic properties of TaTe sub 2 have been calculated using the TB-LMTO method. The partial density of states reflects the close connection of the Ta zigzag chains and the Te-Te network. This finding explains the charge transfer in the system in a rather simple way. The orthogonal-orbital character of the bands proved the existence of pi-bonds. The Fermi-surface study supports the interpretation of the experimental resistivity measurements. (author)
Analytic methods for the calculation of the electronic structure of solids
International Nuclear Information System (INIS)
Straub, G.K.; Harrison, W.A.
1985-01-01
Andersen's atomic-sphere approximation has been utilized with approximations based upon linear-combination of atomic orbitals (LCAO) theory to obtain approximate energy-band parameters for solids. Simple analytic expressions for the bandwidth and position of the band center have been derived that require only free-atom wave functions evaluated at the Wigner-Seitz atomic-sphere radius. For convenience, the method has been named the atomic surface method (ASM). The following simple analytic expressions for the band parameters have been derived from the ASM: (i) The bandwidth is equal to the product of h 2 /m, the gradient of the electron density at the atomic-sphere radius, and the surface area of the sphere; (ii) the average band energy is shifted from the atomic-term-value energy by an amount given by the product of the bandwidth, electron density at the atomic-sphere radius, and atomic-sphere volume. The theory has been applied without adjustable parameters to the transition metals and f-shell metals with use of tabulated Hartree-Fock wave functions and is in reasonable agreement with full band-structure calculations. The same analysis is applied to atomic core states under compression and is also in reasonable agreement with complete band-structure calculations. The 2s and 2p states of Na and Al have been calculated to the point where they merge with the conduction band as free-electron states. These bandwidths and shifts are also written in terms of the atomic term values by using the asymptotic form of the radial wave function. Finally, the LCAO energy bands of Ni are calculated with use of the ASM parameters
QUANTUM-MECHANICAL MODELING OF SPATIAL AND BAND STRUCTURE OF Y3AL5O12 SCINTILLATION CRYSTAL
Directory of Open Access Journals (Sweden)
I. I. Vrubel
2016-05-01
Full Text Available Spatial and electronic structures of a unit cell of yttrium-aluminum garnet have been studied. Quantum-mechanical model have been presented. Semi-empirical methods PM6 and PM7 have been used for geometry optimization of the crystal unit cell. Band structure has been calculated within density functional theory with the use of PBE exchange-correlation functional. Histograms of metal-oxygen distances for equilibrium geometry have been constructed. Comparison of the used methods has been carried out and recommendation about their applicability for such problems was given. The single-particle wave functions and energies have been calculated. The bandgap was estimated. The band structure was plotted. It was shown that the method gives reliable results for spatial and band structure of Y3Al5O12 scintillation crystal. The results of this work can be used for improvement of characteristics of garnet scintillation crystals.
Zahedifar, Maedeh; Kratzer, Peter
2018-01-01
Various ab initio approaches to the band structure of A NiSn and A CoSb half-Heusler compounds (A = Ti, Zr, Hf) are compared and their consequences for the prediction of thermoelectric properties are explored. Density functional theory with the generalized-gradient approximation (GGA), as well as the hybrid density functional HSE06 and ab initio many-body perturbation theory in the form of the G W0 approach, are employed. The G W0 calculations confirm the trend of a smaller band gap (0.75 to 1.05 eV) in A NiSn compared to the A CoSb compounds (1.13 to 1.44 eV) already expected from the GGA calculations. While in A NiSn materials the G W0 band gap is 20% to 50% larger than in HSE06, the fundamental gap of A CoSb materials is smaller in G W0 compared to HSE06. This is because G W0 , similar to PBE, locates the valence band maximum at the L point of the Brillouin zone, whereas it is at the Γ point in the HSE06 calculations. The differences are attributed to the observation that the relative positions of the d levels of the transition metal atoms vary among the different methods. Using the calculated band structures and scattering rates taking into account the band effective masses at the extrema, the Seebeck coefficients, thermoelectric power factors, and figures of merit Z T are predicted for all six half-Heusler compounds. Comparable performance is predicted for the n -type A NiSn materials, whereas clear differences are found for the p -type A CoSb materials. Using the most reliable G W0 electronic structure, ZrCoSb is predicted to be the most efficient material with a power factor of up to 0.07 W/(K2 m) at a temperature of 600 K. We find strong variations among the different ab initio methods not only in the prediction of the maximum power factor and Z T value of a given material, but also in comparing different materials to each other, in particular in the p -type thermoelectric materials. Thus we conclude that the most elaborate, but also most costly G W0
Band structure in Platinum nuclei (A ∼ 182)
International Nuclear Information System (INIS)
Popescu, D.G.
1991-01-01
In this thesis, the author studies the band structure in Platinum nuclei and has divided his work in 5 parts: in the first, the author makes a general presentation of nucleus physics with a high angular momentum and introduces to the deformed nucleus notion -axial, triaxial or mixing of different deformations. The notion of form co-existence will be used to interpret the experimental results. In the second part, the author describes the detection means which have been used to make measurements. An abstract of theoretical notions, usefull for the understanding of fusion-evaporation reaction is presented. The author explains the details, performances and different modes of using of 'Chateau de cristal' and others used spectrometers. In the third part, the author presents all experimental data. He has effected γ coincidence measurements for Pt, Au and Ir nuclei. In the fourth part, for a classical analysis or an interpretation in the frame of cranking model the author presents theoretical models which are adapted at the study of high spin states and band structures
Chen, Chun-Nan; Luo, Win-Jet; Shyu, Feng-Lin; Chung, Hsien-Ching; Lin, Chiun-Yan; Wu, Jhao-Ying
2018-01-01
Using a non-equilibrium Green’s function framework in combination with the complex energy-band method, an atomistic full-quantum model for solving quantum transport problems for a zigzag-edge graphene nanoribbon (zGNR) structure is proposed. For transport calculations, the mathematical expressions from the theory for zGNR-based device structures are derived in detail. The transport properties of zGNR-based devices are calculated and studied in detail using the proposed method.
International Nuclear Information System (INIS)
Fernandes, P.
1982-01-01
An improvement has been made to the LALA program to compute resonant frequencies and fields for all the modes of the lowest TM 01 band-pass of multicell structures. The results are compared with those calculated by another popular rf cavity code and with experimentally measured quantities. (author)
Analysis of photonic band-gap structures in stratified medium
DEFF Research Database (Denmark)
Tong, Ming-Sze; Yinchao, Chen; Lu, Yilong
2005-01-01
Purpose - To demonstrate the flexibility and advantages of a non-uniform pseudo-spectral time domain (nu-PSTD) method through studies of the wave propagation characteristics on photonic band-gap (PBG) structures in stratified medium Design/methodology/approach - A nu-PSTD method is proposed...... in solving the Maxwell's equations numerically. It expands the temporal derivatives using the finite differences, while it adopts the Fourier transform (FT) properties to expand the spatial derivatives in Maxwell's equations. In addition, the method makes use of the chain-rule property in calculus together...... with the transformed space technique in order to make the algorithm flexible in terms of non-uniform spatial sampling. Findings - Through the studies of the wave propagation characteristics on PBG structures in stratified medium, it has been found that the proposed method retains excellent accuracy in the occasions...
International Nuclear Information System (INIS)
Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd
2016-01-01
Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2 , where M = Mo, W; X = S, Se, Te) while including spin–orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed. (paper)
Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd
2016-09-01
Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2, where M = Mo, W; X = S, Se, Te) while including spin-orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed.
Photonic band gap structure for a ferroelectric photonic crystal at microwave frequencies.
King, Tzu-Chyang; Chen, De-Xin; Lin, Wei-Cheng; Wu, Chien-Jang
2015-10-10
In this work, the photonic band gap (PBG) structure in a one-dimensional ferroelectric photonic crystal (PC) is theoretically investigated. We consider a PC, air/(AB)N/air, in which layer A is a dielectric of MgO and layer B is taken to be a ferroelectric of Ba0.55Sr0.45TiO3 (BSTO). With an extremely high value in the dielectric constant in BSTO, the calculated photonic band structure at microwave frequencies exhibits some interesting features that are significantly different from those in a usual dielectric-dielectric PC. First, the photonic transmission band consists of multiple and nearly discrete transmission peaks. Second, the calculated bandwidth of the PBG is nearly unchanged as the angle of incidence varies in the TE wave. The bandwidth will slightly reduce for the TM mode. Thus, a wide omnidirectional PBG can be obtained. Additionally, the effect of the thickness of the ferroelectric layer on the PBG is much more pronounced compared to the dielectric layer thickness. That is, the increase of ferroelectric thickness can significantly decrease the PBG bandwidth.
Band structure of ABC-trilayer graphene superlattice
International Nuclear Information System (INIS)
Uddin, Salah; Chan, K. S.
2014-01-01
We investigate the effect of one-dimensional periodic potentials on the low energy band structure of ABC trilayer graphene first by assuming that all the three layers have the same potential. Extra Dirac points having the same electron hole crossing energy as that of the original Dirac point are generated by superlattice potentials with equal well and barrier widths. When the potential height is increased, the numbers of extra Dirac points are increased. The dispersions around the Dirac points are not isotropic. It is noted that the dispersion along the k y direction for k x = 0 oscillates between a non-linear dispersion and a linear dispersion when the potential height is increased. When the well and barrier widths are not identical, the symmetry of the conduction and valence bands is broken. The extra Dirac points are shifted either upward or downward depending on the barrier and well widths from the zero energy, while the position of the central Dirac point oscillates with the superlattice potential height. By considering different potentials for different layers, extra Dirac points are generated not from the original Dirac points but from the valleys formed in the energy spectrum. Two extra Dirac points appear from each pair of touched valleys, so four Dirac points appeared in the spectrum at particular barrier height. By increasing the barrier height of superlattice potential two Dirac points merge into the original Dirac point. This emerging and merging of extra Dirac points is different from the equal potential case
Effective operators in nuclear-structure calculations
International Nuclear Information System (INIS)
Barrett, Bruce R
2005-01-01
A brief review of the history of the use of many-body perturbation theory to determine effective operators for shell-model calculations, i.e., for calculations in truncated model spaces, is given, starting with the ground-breaking work of Arima and Horie for electromagnetic moments. The problems encountered in utilizing this approach are discussed. New methods based on unitary-transformation approaches are introduced and analyzed. The old problems persist, but the new methods allow us to obtain a better insight into the nature of the physics involved in these processes
International Nuclear Information System (INIS)
Ekpunobi, A.J.
2005-01-01
A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/Hg x Cd 1-x Te interface in the s 2 p 2 configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point
First-principle calculations of structural, electronic, optical, elastic ...
Indian Academy of Sciences (India)
S CHEDDADI
2017-11-28
Nov 28, 2017 ... The predicted band gaps using the modified Becke–Johnson. (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic ...
Intrinsic properties of high-spin band structures in triaxial nuclei
Jehangir, S.; Bhat, G. H.; Sheikh, J. A.; Palit, R.; Ganai, P. A.
2017-12-01
The band structures of 68,70Ge, 128,130,132,134Ce and 132,134,136,138Nd are investigated using the triaxial projected shell model (TPSM) approach. These nuclei depict forking of the ground-state band into several s-bands and in some cases, both the lowest two observed s-bands depict neutron or proton character. It was discussed in our earlier work that this anomalous behaviour can be explained by considering γ-bands based on two-quasiparticle configurations. As the parent band and the γ-band built on it have the same intrinsic structure, g-factors of the two bands are expected to be similar. In the present work, we have undertaken a detailed investigation of g-factors for the excited band structures of the studied nuclei and the available data for a few high-spin states are shown to be in fair agreement with the predicted values.
Superlattice band structure: New and simple energy quantification condition
Energy Technology Data Exchange (ETDEWEB)
Maiz, F., E-mail: fethimaiz@gmail.com [University of Cartage, Nabeul Engineering Preparatory Institute, Merazka, 8000 Nabeul (Tunisia); King Khalid University, Faculty of Science, Physics Department, P.O. Box 9004, Abha 61413 (Saudi Arabia)
2014-10-01
Assuming an approximated effective mass and using Bastard's boundary conditions, a simple method is used to calculate the subband structure for periodic semiconducting heterostructures. Our method consists to derive and solve the energy quantification condition (EQC), this is a simple real equation, composed of trigonometric and hyperbolic functions, and does not need any programming effort or sophistic machine to solve it. For less than ten wells heterostructures, we have derived and simplified the energy quantification conditions. The subband is build point by point; each point presents an energy level. Our simple energy quantification condition is used to calculate the subband structure of the GaAs/Ga{sub 0.5}Al{sub 0.5}As heterostructures, and build its subband point by point for 4 and 20 wells. Our finding shows a good agreement with previously published results.
Energy Technology Data Exchange (ETDEWEB)
Ghosh, Binita [St. Paul’s Cathedral Mission College, 33/1Raja Rammohan Roy Road, Kolkata 700009 (India); Halder, Saswata; Sinha, T. P. [Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009 (India); Das, Sayantani [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700009 (India)
2016-05-23
Europium-doped luminescent barium samarium tantalum oxide Ba{sub 2}SmTaO{sub 6} (BST) has been investigated by first-principles calculation, and the crystal structure, electronic structure, and optical properties of pure BST and Eu-doped BST have been examined and compared. Based on the calculated results, the luminescence properties and mechanism of Eu-doped BST has been discussed. In the case of Eu-doped BST, there is an impurity energy band at the Fermi level, which is formed by seven spin up energy levels of Eu and act as the luminescent centre, which is evident from the band structure calculations.
Band structures of graphene hexagonal lattice semiconductor quantum dots
Peng, Juan; Li, Shu-Shen
2010-12-01
Electronic structures of coupled semiconductor quantum dots (QDs) arranged as graphene hexagonal lattice are studied theoretically using the tight-binding method. In our calculations, the electrons can hop to the third-nearest-neighbors, and the overlap matrix as well as the multicenter integral are taken into account. The novel two-dimensional Dirac-like electronic excitations in graphene are found in these artificial planar QD structures. The results provide the theoretical basis for searching Dirac fermions in QD materials and have great significance for investigating and making semiconductor QD devices.
Structure of negative parity yrast bands in odd mass 125−131Ce ...
Indian Academy of Sciences (India)
nated by rotational bands, built on the ground and low-lying excited states. The behaviour of these rotational bands can provide useful information about the un- derlying nuclear structure. The 125Ce nucleus is the lightest even–odd isotope of which the band structures have been published by Paul et al [2]. Excited states.
A PPM-focused klystron at X-band with a traveling-wave output structure
International Nuclear Information System (INIS)
Eppley, K.R.
1995-01-01
We have developed algorithms for designing disk-loaded traveling-wave output structures for X-band klystrons to be used in the SLAC NLC. We use either a four- or five-cell structure in a π/2 mode. The disk radii are tapered to produce an approximately constant gradient. The matching calculation is not performed on the tapered structure, but rather on a coupler whose input and output cells are the same as the final cell of the tapered structure, and whose interior cells are the same as the penultimate cell in the tapered structure. 2-D calculations using CONDOR model the waveguide as a radial transmission line of adjustable impedance. 3-D calculations with MAFIA model the actual rectangular waveguide and coupling slot. A good match is obtained by adjusting the impedance of the final cell. In 3-D, this requires varying both the radius of the cell and the width of the aperture. When the output cell with the best match is inserted in the tapered structure, we obtain excellent cold-test agreement between the 2-D and 3-D models. We use hot-test simulations with CONDOR to design a structure with maximum efficiency and minimum surface fields. We have designed circuits at 11.424 Ghz for different perveances. At 440 kV, microperveance 1.2, we calculated 81 MW, 53 percent efficiency, with peak surface field 76 MV/m. A microperveance 0.6 design was done using a PPM stack for focusing. At 470 kV, 193 amps, we calculated 58.7 MW, 64.7 percent efficiency, peak surface field 62.3 MV/m. At 500 kV, 212 amps, we calculated 67.1 MW, 63.3 percent efficiency, peak surface field 66.0 MV/m. copyright 1995 American Institute of Physics
Investigations of the Band Structure and Morphology of Nanostructured Surfaces
Knox, Kevin R.
2011-12-01
In this dissertation, I examine the electronic structure of two very different types of two-dimensional systems: valence band electrons in single layer graphene and electronic states created at the vacuum interface of single crystal copper surfaces. The characteristics of both electronic systems depend intimately on the morphology of the surfaces they inhabit. Thus, in addition to discussing the respective band structures of these systems, a significant portion of this dissertation will be devoted to measurements of the surface morphology of these systems. Free-standing exfoliated monolayer graphene is an ultra-thin flexible membrane and, as such, is known to exhibit large out-of-plane deformation due to substrate and adsorbate interaction as well as thermal vibrations and, possibly, intrinsic buckling. Such crystal deformation is known to limit mobility and increase local chemical reactivity. Additionally, deformations present a measurement challenge to researchers wishing to determine the band structure by angle-resolved photoemission since they limit electron coherence in such measurements. In this dissertation, I present low energy electron microscopy and micro probe diffraction measurements, which are used to image and characterize corrugation in SiO2-supported and suspended exfoliated graphene at nanometer length scales. Diffraction line-shape analysis reveals quantitative differences in surface roughness on length scales below 20 nm which depend on film thickness and interaction with the substrate. Corrugation decreases with increasing film thickness, reflecting the increased stiffness of multilayer films. Specifically, single-layer graphene shows a markedly larger short range roughness than multilayer graphene. Due to the absence of interactions with the substrate, suspended graphene displays a smoother morphology and texture than supported graphene. A specific feature of suspended single-layer films is the dependence of corrugation on both adsorbate load
Gupta, Sandhya; Tuttle, Gary L.; Sigalas, Mihail; McCalmont, Jonathan S.; Ho, Kai-Ming
2001-08-14
A method of manufacturing a flexible metallic photonic band gap structure operable in the infrared region, comprises the steps of spinning on a first layer of dielectric on a GaAs substrate, imidizing this first layer of dielectric, forming a first metal pattern on this first layer of dielectric, spinning on and imidizing a second layer of dielectric, and then removing the GaAs substrate. This method results in a flexible metallic photonic band gap structure operable with various filter characteristics in the infrared region. This method may be used to construct multi-layer flexible metallic photonic band gap structures. Metal grid defects and dielectric separation layer thicknesses are adjusted to control filter parameters.
The band structure of carbonmonoxide on 2-D Au islands on graphene
Katsiev, Khabiboulakh
2014-06-01
The dispersion of the occupied molecular orbitals of carbon monoxide adsorbed on Au 2D islands, vapor-deposited on graphene/Ru(0 0 0 1), is seen to be wave vector dependent, as revealed by angle-resolved photoemission. The band dispersion is similar to CO monolayers adsorbed on many single crystal metal surfaces. Thus not only are the adsorbed gold islands on graphene flat and crystalline, as evident in the dispersion of the Au d-states, but the CO molecular adlayer is both molecular and ordered as well. The experimental angle-resolved photoemission combined with model calculations of the occupied CO band structure, suggest that, in spite of being a very weakly bound adsorbate, the CO adlayer on Au 2D islands on graphene is strongly hybridized to the Au layer. . © 2014 Elsevier B.V. All rights reserved.
Fermi surface and band structure of BiPd from ARPES studies
Lohani, H.; Mishra, P.; Gupta, Anurag; Awana, V. P. S.; Sekhar, B. R.
2017-03-01
We present a detailed electronic structure study of the non-centrosymmetric superconductor BiPd based on our angle resolved photoemission spectroscopy (ARPES) measurements and Density Functional Theory (DFT) based calculations. We observe a high intensity distribution on the Fermi surface (FS) of this compound resulting from various electron and hole like bands which are present in the vicinity of the Fermi energy (Ef). The near Ef states are primarily composed of Bi-6p with a little admixture of Pd-4dx2-y2/zy orbitals. There are various spin-orbit split bands involved in the crossing of Ef making a complex FS. The FS mainly consists of multi sheets of three dimensions which disfavor the nesting between different sheets of the FS. Our comprehensive study elucidates that BiPd could be a s-wave multiband superconductor.
Strain-tunable band parameters of ZnO monolayer in graphene-like honeycomb structure
Behera, Harihar; Mukhopadhyay, Gautam
2012-10-01
We present ab initio calculations which show that the direct-band-gap, effective masses and Fermi velocities of charge carriers in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure are all tunable by application of in-plane homogeneous biaxial strain. Within our simulated strain limit of ± 10%, the band gap remains direct and shows a strong non-linear variation with strain. Moreover, the average Fermi velocity of electrons in unstrained ML-ZnO is of the same order of magnitude as that in graphene. The results promise potential applications of ML-ZnO in mechatronics/straintronics and other nano-devices such as the nano-electromechanical systems (NEMS) and nano-optomechanical systems (NOMS).
Structure of negative parity yrast bands in odd mass 125− 131Ce ...
Indian Academy of Sciences (India)
The negative parity yrast bands of neutron-deficient 125-131Ce nuclei are studied by using the projected shell model approach. Energy levels, transition energies and (1)/(2) ratios are calculated and compared with the available experimental data. The calculations reproduce the band-head spins of negative parity ...
Observation of high-spin oblate band structures in Pm141
Gu, L.; Zhu, S. J.; Wang, J. G.; Yeoh, E. Y.; Xiao, Z. G.; Zhang, S. Q.; Meng, J.; Zhang, M.; Liu, Y.; Ding, H. B.; Xu, Q.; Zhu, L. H.; Wu, X. G.; He, C. Y.; Li, G. S.; Wang, L. L.; Zheng, Y.; Zhang, B.
2011-06-01
The high-spin states of Pm141 have been investigated through the reaction Te126(F19,4n) at a beam energy of 90 MeV. A previous level scheme has been updated with spins up to 49/2ℏ. Six collective bands at high spins are newly observed. Based on the systematic comparison, one band is proposed as a decoupled band; two bands with strong ΔI=1 M1 transitions inside the bands are suggested as the oblate bands with γ ~-60°; three other bands with large signature splitting have been proposed with the oblate-triaxial deformation with γ~ -90°. The triaxial n-particle-n-hole particle rotor model calculations for one of the oblate bands in Pm141 are in good agreement with the experimental data. The other characteristics for these bands have been discussed.
Improved cache performance in Monte Carlo transport calculations using energy banding
Siegel, A.; Smith, K.; Felker, K.; Romano, P.; Forget, B.; Beckman, P.
2014-04-01
We present an energy banding algorithm for Monte Carlo (MC) neutral particle transport simulations which depend on large cross section lookup tables. In MC codes, read-only cross section data tables are accessed frequently, exhibit poor locality, and are typically too much large to fit in fast memory. Thus, performance is often limited by long latencies to RAM, or by off-node communication latencies when the data footprint is very large and must be decomposed on a distributed memory machine. The proposed energy banding algorithm allows maximal temporal reuse of data in band sizes that can flexibly accommodate different architectural features. The energy banding algorithm is general and has a number of benefits compared to the traditional approach. In the present analysis we explore its potential to achieve improvements in time-to-solution on modern cache-based architectures.
True photonic band-gap mode-control in VCSEL structures
DEFF Research Database (Denmark)
Romstad, F.; Madsen, M.; Birkedal, Dan
2003-01-01
Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect.......Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect....
Structural mechanisms of formation of adiabatic shear bands
Directory of Open Access Journals (Sweden)
Mikhail Sokovikov
2016-10-01
Full Text Available The paper focuses on the experimental and theoretical study of plastic deformation instability and localization in materials subjected to dynamic loading and high-velocity perforation. We investigate the behavior of samples dynamically loaded during Hopkinson-Kolsky pressure bar tests in a regime close to simple shear conditions. Experiments were carried out using samples of a special shape and appropriate test rigging, which allowed us to realize a plane strain state. Also, the shear-compression specimens proposed in were investigated. The lateral surface of the samples was investigated in a real-time mode with the aid of a high-speed infra-red camera CEDIP Silver 450M. The temperature field distribution obtained at different time made it possible to trace the evolution of plastic strain localization. Use of a transmission electron microscope for studying the surface of samples showed that in the regions of strain localization there are parts taking the shape of bands and honeycomb structure in the deformed layer. The process of target perforation involving plug formation and ejection was investigated using a high-speed infra-red camera. A specially designed ballistic set-up for studying perforation was used to test samples in different impulse loading regimes followed by plastic flow instability and plug ejection. Changes in the velocity of the rear surface at different time of plug ejection were analyzed by Doppler interferometry techniques. The microstructure of tested samples was analyzed using an optical interferometer-profilometer and a scanning electron microscope. The subsequent processing of 3D deformation relief data enabled estimation of the distribution of plastic strain gradients at different time of plug formation and ejection. It has been found that in strain localization areas the subgrains are elongated taking the shape of bands and undergo fragmentation leading to the formation of super-microcrystalline structure, in which the
Study of the structure of yrast bands of neutron-rich 114-124Pd isotopes
Chaudhary, Ritu; Devi, Rani; Khosa, S. K.
2018-02-01
The projected shell model calculations have been carried out in the neutron-rich 114-124Pd isotopic mass chain. The results have been obtained for the deformation systematics of E(2+1) and E(4+1)/E({2}+1) values, BCS subshell occupation numbers, yrast spectra, backbending phenomena, B( E2) transition probabilities and g-factors in these nuclei. The observed systematics of E(2+1) values and R_{42} ratios in the 114-124Pd isotopic mass chain indicate that there is a decrease of collectivity as the neutron number increases from 68 to 78. The occurrence of backbending in these nuclei as well as the changes in the calculated B( E2) transition probabilities and g -factors predict that there are changes in the structure of yrast bands in these nuclei. These changes occur at the spin where there is crossing of g-band by 2-qp bands. The predicted backbendings and predicted values of B( E2)s and g-factors in some of the isotopes need to be confirmed experimentally.
Energy Technology Data Exchange (ETDEWEB)
Tripathi, A. K., E-mail: aktrip2001@yahoo.co.in; Singhal, R. P., E-mail: rpsiitbhu@yahoo.com [Department of Physics, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh (India); Khazanov, G. V., E-mail: George.V.Khazanov@nasa.gov [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Avanov, L. A., E-mail: levon.a.avanov@nasa.gov [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Department of Astronomy, University of Maryland, College Park, Maryland 20742 (United States)
2016-04-15
Electron pitch angle (D{sub αα}) and momentum (D{sub pp}) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies ≤10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = ±1, ±2, … ±5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (α) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D{sub αα} and D{sub pp} coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D{sub pp} diffusion coefficient for ECH waves is one to two orders smaller than D{sub αα} coefficients. For chorus waves, D{sub pp} coefficients are about an order of magnitude smaller than D{sub αα} coefficients for the case n ≠ 0. In case of Landau resonance, the values of D{sub pp} coefficient are generally larger than the values of D{sub αα} coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89° and harmonic resonances n = +1, +2, and +3
Effect of exact Coulomb-exchange calculations on band-head spectra of odd-proton nuclei
Directory of Open Access Journals (Sweden)
Koh Meng-Hock
2017-01-01
Full Text Available Previous calculations of band-head energy spectra of odd-mass heavy nuclei in the Hartree-Fock-plus-Bardeen-Cooper-Schrieffer (HF-BCS framework showed that the agreement with data is better for odd-neutron as compared to odd-proton nuclei. The reason for a poorer agreement with data for the latter have been ascribed to the possible usage of the Slater approximation in calculating the Coulomb-exchange term. In this work, we report the effect of exact Coulomb-exchange calculations on band-head energy spectra of two odd-proton nuclei (namely 237Np and 241Am as compared to the results obtained using the Slater approximation. We performed self-consistent blocking calculations while taking the breaking of time-reversal symmetry at the mean-field level into account due to the unpaired nucleon. The SkM* and SIII parametrizations of the Skyrme interaction have been employed to approximate the effective nucleon-nucleon interaction while a seniority force is used for the pairing channel. Contrary to what was expected, our preliminary results show no improvement on the band-head spectra as compared to data when the Coulomb-exchange term is calculated exactly.
Cresting the wave: proper motions of the Eastern Banded Structure
Deason, Alis J.; Belokurov, Vasily; Koposov, Sergey E.
2018-01-01
We study the kinematic properties of the Eastern Banded Structure (EBS) and Hydra I overdensity using exquisite proper motions derived from the Sloan Digital Sky Survey (SDSS) and Gaia source catalogue. Main sequence turn-off stars in the vicinity of the EBS are identified from SDSS photometry; we use the proper motions and, where applicable, spectroscopic measurements of these stars to probe the kinematics of this apparent stream. We find that the EBS and Hydra I share common kinematic and chemical properties with the nearby Monoceros Ring. In particular, the proper motions of the EBS, like Monoceros, are indicative of prograde rotation (Vϕ ∼ 180-220 km s-1), which is similar to the Galactic thick disc. The kinematic structure of stars in the vicinity of the EBS suggests that it is not a distinct stellar stream, but rather marks the 'edge' of the Monoceros Ring. The EBS and Hydra I are the latest substructures to be linked with Monoceros, leaving the Galactic anti-centre a mess of interlinked overdensities which likely share a unified, Galactic disc origin.
Electronic structure of magnesium nitride-fluorides from first-principles calculations
International Nuclear Information System (INIS)
Fang, C.M.; Ramanujachary, K.V.; Hintzen, H.T.; With, G. de
2003-01-01
Electronic structure and stability have been determined from first-principles calculations for the magnesium nitride-fluorides Mg 2 NF and Mg 3 NF 3 , as well as for the binaries MgF 2 and Mg 3 N 2 . These calculations show that the compounds are ionic to a first approximation. In the nitride-fluorides the valence bands are mainly determined by the N 2p states while the F 2p states are well separated from the N 2p bands and lie 3.5-5.1 eV below the Fermi level. The bottom of the conduction bands is determined by the empty 3s states of the anions. The energy gap decreases steadily with increasing nitrogen content
Block Tridiagonal Matrices in Electronic Structure Calculations
DEFF Research Database (Denmark)
Petersen, Dan Erik
is developed and compared to standard Gaussian elimination, where it is shown to be qualitatively quicker for the task of determining the block tridiagonal portion of the Green’s function matrix. The Sweep algorithm is then parallelized via a straightforward approach in order to enable moderate speedup...... and memory distribution. The well known block cyclic reduction algorithm first developed by Gene Golub is then presented and analyzed for further expanding our parallel options, and finally a new hybrid method that combines block cyclic reduction and a form of Schur complement calculation is introduced....... The parallel algorithms are then benchmarked and the new hybrid method is shown to possess promising speedup characteristics for common cases of problems that need to be modeled....
Bi4TaO8Cl Nano-Photocatalyst: Influence of Local, Average, and Band Structure.
Bhat, Swetha S M; Swain, Diptikanta; Feygenson, Mikhail; Neuefeind, Joerg C; Mishra, Abhishek K; Hodala, Janardhan L; Narayana, Chandrabhas; Shanbhag, Ganapati V; Sundaram, Nalini G
2017-05-15
The average structure, local structure, and band structure of nanoparticles of photocatalyst Bi 4 TaO 8 Cl, an Aurivillius-Sillen layered material, has been studied by powder neutron Rietveld refinement, neutron pair distribution function technique, Raman scattering, and density functional theory calculations. A significant local structural deviation of nano-Bi 4 TaO 8 Cl was established in contrast to the local structure of bulk-Bi 4 TaO 8 Cl. Local structure was further supported by Raman scattering measurements. Through DFT calculations, we identify specific features in the electronic band structure that correlate lower secondary structural distortions in nano-Bi 4 TaO 8 Cl. Increased distortion of TaO 6 , decreased Ta-O-Ta bond angle, and increased octahedral tilt in the local structure of nano-Bi 4 TaO 8 Cl influence the band structure and the electron hole pair migration. Therefore, in addition to morphology and size, the local structure of a nanomaterial contributes to the photocatalytic performance. Trapping experiments confirm the role of superoxide radical in the photocatalysis mechanism of this material. Such studies help in developing new functional materials with better photocatalytic efficiency to address energy and environmental issues.
Energy Technology Data Exchange (ETDEWEB)
Rakhymzhanov, A. M.; Utegulov, Z. N., E-mail: zhutegulov@nu.edu.kz, E-mail: fytas@mpip-mainz.mpg.de [Department of Physics, School of Science and Technology, Nazarbayev University, Astana 010000 (Kazakhstan); Optics Laboratory, National Laboratory Astana, Nazarbayev University, Astana 10000 (Kazakhstan); Gueddida, A. [Institut d' Electronique, Microélectronique et Nanotechnologie, 59650 Villeneuve d' Ascq (France); LPMR, Département de Physique, Faculté des Sciences, Université Mohamed I, 60000 Oujda (Morocco); Alonso-Redondo, E. [Max Planck Institute of Polymer Research, Ackermannweg 10, 55128 Mainz (Germany); Perevoznik, D.; Kurselis, K. [Laser Zentrum Hannover e.V., 30419 Hannover (Germany); Chichkov, B. N. [Laser Zentrum Hannover e.V., 30419 Hannover (Germany); Institute of Laser and Information Technologies RAS, Moscow, 142092 Troitsk (Russian Federation); El Boudouti, E. H. [LPMR, Département de Physique, Faculté des Sciences, Université Mohamed I, 60000 Oujda (Morocco); Djafari-Rouhani, B. [Institut d' Electronique, Microélectronique et Nanotechnologie, 59650 Villeneuve d' Ascq (France); Fytas, G., E-mail: zhutegulov@nu.edu.kz, E-mail: fytas@mpip-mainz.mpg.de [Max Planck Institute of Polymer Research, Ackermannweg 10, 55128 Mainz (Germany); Department of Materials Science, University of Crete and FORTH, 71110 Heraklion (Greece)
2016-05-16
The phononic band diagram of a periodic square structure fabricated by femtosecond laser pulse-induced two photon polymerization is recorded by Brillouin light scattering (BLS) at hypersonic (GHz) frequencies and computed by finite element method. The theoretical calculations along the two main symmetry directions quantitatively capture the band diagrams of the air- and liquid-filled structure and moreover represent the BLS intensities. The theory helps identify the observed modes, reveals the origin of the observed bandgaps at the Brillouin zone boundaries, and unravels direction dependent effective medium behavior.
GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures
Zhou, Liqin; Guo, Yu; Zhao, Jijun
2018-01-01
Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials - GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191 eV/atom for GeAs and 0.178 eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06 eV and 2.50 eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.
International Nuclear Information System (INIS)
Lee, Ki-Won; Kim, Young-You
2004-01-01
In this research, we used photoluminescence (PL) and photoluminescence excitation (PLE) to visualize the electronic band structure in porous silicon (PS). From the combined results of the PLE measurements at various PL emission energies and the PL measurements under excitation at various PLE absorption energies, we infer that three different electronic band structures, originating from different luminescent origins, give rise to the PL spectrum. Through either thermal activation or diffusive transfer, excited carriers are moved to each of the electronic band structures.
Gao, Shiyuan; Yang, Li
2017-10-01
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at the low doping density that is most relevant to realistic experiments and devices. Here we develop a first-principles-based effective-mass model within the G W approximation and show a dramatic band-gap renormalization of a few hundred meV for typical 2D semiconductors. Moreover, we reveal the roles of different many-electron interactions: The Coulomb-hole contribution is dominant for low doping densities while the screened-exchange contribution is dominant for high doping densities. Three prototypical 2D materials are studied by this method: h -BN , Mo S2 , and black phosphorus, covering insulators to semiconductors. Especially, anisotropic black phosphorus exhibits a surprisingly large band-gap renormalization because of its smaller density-of-state that enhances the screened-exchange interactions. Our work demonstrates an efficient way to accurately calculate band-gap renormalization and provides quantitative understanding of doping-dependent many-electron physics of general 2D semiconductors.
Soil structure interaction calculations: a comparison of methods
International Nuclear Information System (INIS)
Wight, L.; Zaslawsky, M.
1976-01-01
Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes
Constrained Nudged Elastic Band calculation of the Peierls barrier with atomic relaxations
Czech Academy of Sciences Publication Activity Database
Gröger, Roman; Vitek, V.
2012-01-01
Roč. 20, č. 3 (2012), 035019 ISSN 0965-0393 R&D Projects: GA ČR GAP204/10/0255; GA MŠk(CZ) ED1.1.00/02.0068 Institutional research plan: CEZ:AV0Z20410507 Keywords : dislocation * Peierls barrier * Nudged Elastic Band Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.932, year: 2012
The Electronic Band Structure of Platinum Oxide (PtO) | Omehe ...
African Journals Online (AJOL)
It was found out that the LDA calculation of bulk PtO predicted a metallic nature in agreement with previous LDA and GGA calculations but in disagreement with the semiconductor nature favored by experiment. Our LDA+U calculation for both methods predicted PtO to be a semiconductor with a band gap value of 1.4 eV ...
Calculations of optical rotation: Influence of molecular structure
Directory of Open Access Journals (Sweden)
Yu Jia
2012-01-01
Full Text Available Ab initio Hartree-Fock (HF method and Density Functional Theory (DFT were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs. Optical rotation of five or sixmembered of cyclic compound has been calculated and 17 pyrrolidine or piperidine derivatives which were calculated by HF and DFT methods gave acceptable predictions. The nitrogen atom affects the calculation results dramatically, and it is necessary in the molecular structure in order to get an accurate computation result. Namely, when the nitrogen atom was substituted by oxygen atom in the ring, the calculation result deteriorated.
Li, Yan; Xu, Xiaoming; Li, Yanzhang; Ding, Cong; Wu, Jing; Lu, Anhuai; Ding, Hongrui; Qin, Shan; Wang, Changqiu
2018-05-01
Rutile is the most common and stable form of TiO2 that ubiquitously existing on Earth and other terrestrial planets like Mars. Semiconducting mineral such as rutile-based photoredox reactions have been considered to play important roles in geological times. However, due to the inherent complexity in chemistry, the precision determination on band structure of natural rutile and the theoretical explanation on its solar-driven photochemistry have been hardly seen yet. Considering the multiple minor and trace elements in natural rutile, we firstly obtained the single-crystal crystallography, mineralogical composition and defects characteristic of the rutile sample by using both powder and single crystal X-ray diffraction, electron microprobe analysis and X-ray photoelectron spectroscopy. Then, the band gap was accurately determined by synchrotron-based O K-edge X-ray absorption and emission spectra, which was firstly applied to natural rutile due to its robustness on compositions and defects. The absolute band edges of the rutile sample was calculated by considering the electronegativity of the atoms, band gap and point of zero charge. Besides, after detecting the defect energy levels by photoluminescence spectra, we drew the schematic band structure of natural rutile. The band gap (2.7 eV) of natural rutile was narrower than that of synthetic rutile (3.0 eV), and the conduction and valence band edges of natural rutile at pH = pHPZC were determined to be -0.04 V and 2.66 V (vs. NHE), respectively. The defect energy levels located at nearly the middle position of the forbidden band. Further, we used theoretical calculations to verify the isomorphous substitution of Fe and V for Ti gave rise to the distortion of TiO6 octahedron and created vacancy defects in natural rutile. Based on density functional theory, the narrowed band gap was interpreted to the contribution of Fe-3d and V-3d orbits, and the defect energy state was formed by hybridization of O-2p and Fe/V/Ti-3d
Tran, V H; Sahakyan, M
2017-11-17
Noncentrosymmetric superconductor Th 7 Fe 3 has been investigated by means of specific heat, electrical resisitivity measurements and electronic properties calculations. Sudden drop in the resistivity at 2.05 ± 0.15 K and specific heat jump at 1.98 ± 0.02 K are observed, rendering the superconducting transition. A model of two BCS-type gaps appears to describe the zero-magnetic-field specific heat better than those based on the isotropic BCS theory or anisotropic functions. A positive curvature of the upper critical field H c2 (T c ) and nonlinear field dependence of the Sommerfeld coefficient at 0.4 K qualitatively support the two-gap scenario, which predicts H c2 (0) = 13 kOe. The theoretical densities of states and electronic band structures (EBS) around the Fermi energy show a mixture of Th 6d- and Fe 3d-electrons bands, being responsible for the superconductivity. Furthermore, the EBS and Fermi surfaces disclose significantly anisotropic splitting associated with asymmetric spin-orbit coupling (ASOC). The ASOC sets up also multiband structure, which presumably favours a multigap superconductivity. Electron Localization Function reveals the existence of both metallic and covalent bonds, the latter may have different strengths depending on the regions close to the Fe or Th atoms. The superconducting, electronic properties and implications of asymmetric spin-orbit coupling associated with noncentrosymmetric structure are discussed.
The valence band structure of AgxRh1–x alloy nanoparticles
International Nuclear Information System (INIS)
Yang, Anli; Sakata, Osami; Kusada, Kohei; Kobayashi, Hirokazu; Yayama, Tomoe; Ishimoto, Takayoshi; Yoshikawa, Hideki; Koyama, Michihisa
2014-01-01
The valence band (VB) structures of face-centered-cubic Ag-Rh alloy nanoparticles (NPs), which are known to have excellent hydrogen-storage properties, were investigated using bulk-sensitive hard x-ray photoelectron spectroscopy. The observed VB spectra profiles of the Ag-Rh alloy NPs do not resemble simple linear combinations of the VB spectra of Ag and Rh NPs. The observed VB hybridization was qualitatively reproduced via a first-principles calculation. The electronic structure of the Ag 0.5 Rh 0.5 alloy NPs near the Fermi edge was strikingly similar to that of Pd NPs, whose superior hydrogen-storage properties are well known.
Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2
Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam
2017-09-01
Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.
The band gap variation of a two dimensional binary locally resonant structure in thermal environment
Directory of Open Access Journals (Sweden)
Zhen Li
2017-01-01
Full Text Available In this study, the numerical investigation of thermal effect on band gap dynamical characteristic for a two-dimensional binary structure composed of aluminum plate periodically filled with nitrile rubber cylinder is presented. Initially, the band gap of the binary structure variation trend with increasing temperature is studied by taking the softening effect of thermal stress into account. A breakthrough is made which found the band gap being narrower and shifting to lower frequency in thermal environment. The complete band gap which in higher frequency is more sensitive to temperature that it disappears with temperature increasing. Then some new transformed models are created by changing the height of nitrile rubber cylinder from 1mm to 7mm. Simulations show that transformed model can produce a wider band gap (either flexure or complete band gap. A proper forbidden gap of elastic wave can be utilized in thermal environment although both flexure and complete band gaps become narrower with temperature. Besides that, there is a zero-frequency flat band appearing in the first flexure band, and it becomes broader with temperature increasing. The band gap width decreases trend in thermal environment, as well as the wider band gap induced by the transformed model with higher nitrile rubber cylinder is useful for the design and application of phononic crystal structures in thermal environment.
Öncan, Mehmet; Koç, Fatih; Şahin, Mehmet; Köksal, Koray
2017-05-01
This work introduces an analysis of the relationship of first-principles calculations based on DFT method with the results of free particle model for ring-shaped aromatic molecules. However, the main aim of the study is to reveal the angular electronic band structure of the ring-shaped molecules. As in the case of spherical molecules such as fullerene, it is possible to observe a parabolic dispersion of electronic states with the variation of angular quantum number in the planar ring-shaped molecules. This work also discusses the transition probabilities between the occupied and virtual states by analyzing the angular electronic band structure and the possibility of ring currents in the case of spin angular momentum (SAM) or orbital angular momentum (OAM) carrying light. Current study focuses on the benzene molecule to obtain its angular electronic band structure. The obtained electronic band structure can be considered as a useful tool to see the transition probabilities between the electronic states and possible contribution of the states to the ring currents. The photoinduced current due to the transfer of SAM into the benzene molecule has been investigated by using analytical calculations within the frame of time-dependent perturbation theory.
International Nuclear Information System (INIS)
Kuang Qian-Wei; Liu Hong-Xia; Wang Shu-Long; Qin Shan-Shan; Wang Zhi-Lin
2011-01-01
After constructing a stress and strain model, the valence bands of in-plane biaxial tensile strained Si is calculated by k · p method. In the paper we calculate the accurate anisotropy valance bands and the splitting energy between light and heavy hole bands. The results show that the valance bands are highly distorted, and the anisotropy is more obvious. To obtain the density of states (DOS) effective mass, which is a very important parameter for device modeling, a DOS effective mass model of biaxial tensile strained Si is constructed based on the valance band calculation. This model can be directly used in the device model of metal—oxide semiconductor field effect transistor (MOSFET). It also a provides valuable reference for biaxial tensile strained silicon MOSFET design. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Pan, Jing; Wang, Zilu; Chen, Qian; Hu, Jingguo; Wang, Jinlan
2014-11-21
To achieve photoelectrochemical (PEC) activity of MoS2 for hydrogen production through water splitting, the band edges of MoS2 should match with the hydrogen and oxygen production levels. Our first-principles calculations show that the band edges of monolayer MoS2 can be effectively tuned by surface ligand functionalization, resulting from the intrinsic dipole of the ligand itself and the induced dipole at the ligand/MoS2 interface. We further explore the influence of ligand coverage, ligand functionalization and the substrate on the band structure of MoS2. The hybrid C6H5CH2NH2/MoS2/graphene structures may be compelling candidates as they satisfy the stringent requirements of PEC water splitting.
International Nuclear Information System (INIS)
Sun, Shih-Jye; Lin, Ken-Huang; Li, Jia-Yun; Ju, Shin-Pon
2014-01-01
The simulated annealing basin-hopping method incorporating the penalty function was used to predict the lowest-energy structures for ultrathin tungsten nanowires and nanotubes of different sizes. These predicted structures indicate that tungsten one-dimensional structures at this small scale do not possess B.C.C. configuration as in bulk tungsten material. In order to analyze the relationship between multi-shell geometries and electronic transfer, the electronic and structural properties of tungsten wires and tubes including partial density of state and band structures which were determined and analyzed by quantum chemistry calculations. In addition, in order to understand the application feasibility of these nanowires and tubes on nano-devices such as field emitters or chemical catalysts, the electronic stability of these ultrathin tungsten nanowires was also investigated by density functional theory calculations.
Energy Band Structure Studies Of Zinc-Blende GaAs and InAs ...
African Journals Online (AJOL)
Energy band structures, density of states and structural parameters of all the compounds are presented and discussed in context with available theoretical and experimental studies. Our results show that the energy band gaps of the semiconductors are underestimated. But overall our results show reasonable agreement ...
Accuracy control in ultra-large-scale electronic structure calculation
Hoshi, Takeo
2007-01-01
Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational freedoms, automatically at each time step, within the framework of generalized Wannier state theory. The method is demonstrated in silicon cleavage simulation with 10^2-10^5 atoms. The idea is of general importance among process calculations and is also used...
Ab initio calculation of the structural, mechanical and ...
African Journals Online (AJOL)
An ab initio plane-wave Pseudopotential calculations using the density functional theory (DFT) implementing the generalised gradient approximation (GGA) to study the structural, elastic constants, phonon dispersion curves, density of state and thermal properties of BeS. Also we calculated the shear modulus, Young's ...
International Nuclear Information System (INIS)
Akagi, K.; Tamura, R.; Tsukada, M.; Itoh, S.; Ihara, S.
1996-01-01
Recently carbon nanotubes with coiled structures (carbon helix) were found and have attracted much attention. The electronic structures of two families of such helices, whose structures are proposed by two of the present authors (Ihara and Itoh), are calculated using a tight-binding method based on development maps. It is shown that the various band structures are classified by parameters characterizing the geometry of helices based on the concept of open-quote open-quote phason line.close-quote close-quote Semimetallic character, which could not be manifested in straight tubes, is found in only one of those families
Birefringence and band structure of CdP{sub 2} crystals
Energy Technology Data Exchange (ETDEWEB)
Beril, S.I.; Stamov, I.G. [Tiraspol State Corporative University, Yablocikin Street 5, 2069 Tiraspol, Republic of Moldova (Moldova, Republic of); Syrbu, N.N., E-mail: sirbunn@yahoo.com [Technical University of Moldova, 168 Stefan cel Mare Avenue, 2004 Chisinau, Republic of Moldova (Moldova, Republic of); Zalamai, V.V. [Institute of Applied Physics, Academy of Sciences of Moldova, 5 Academy Street, 2028 Chisinau, Republic of Moldova (Moldova, Republic of)
2013-08-01
The spatial dispersion in CdP{sub 2} crystals was investigated. The dispersion is positive (n{sup k||c}>n{sup k||y}) at λ>λ{sub 0} and negative (n{sup k||c}
First-principle calculation of the electronic structure, DOS and effective mass TlInSe2
Ismayilova, N. A.; Orudzhev, G. S.; Jabarov, S. H.
2017-05-01
The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen-Goedecker-Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are mDOS h∗ = 0.830m e, mDOS h∗ = 0.492m e, respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.
Energy Technology Data Exchange (ETDEWEB)
Costa-Quintana, J.; Sanchez-Lopez, M.M.; Lopez-Aguilar, F. [Grup d`Electromagnetisme, Edifici Cn, Universitat Autonoma de Barcelona 08193, Bellaterra, Barcelona (Spain)
1996-10-01
We give a method to obtain the quasiparticle band structure and renormalized density of states by diagonalizing the interacting system Green function. This method operates for any self-energy approximation appropriated to strongly correlated systems. Application to CeSi{sub 2} and YBa{sub 2}Cu{sub 3}O{sub 7} is analyzed as a probe for this band calculation method. {copyright} {ital 1996 The American Physical Society.}
Structure research of L-band travelling-wave buncher
International Nuclear Information System (INIS)
Zhou Wenzhen; Zhang Xiangyang; Ding Shuling
1996-01-01
The authors introduce design and tuning of two kinds of the buncher of the L-band high current injector of China Institute of Atomic Energy. Characteristics of the few cavities buncher is shown and the effects of the two modes of the buncher in high current injector are given
Band structure of Heusler compounds studied by photoemission and tunneling spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Arbelo Jorge, Elena
2011-07-01
Heusler compounds are key materials for spintronic applications. They have attracted a lot of interest due to their half-metallic properties predicted by band structure calculations. The aim of this work is to evaluate experimentally the validity of the predictions of half metallicity by band structure calculations for two specific Heusler compounds, Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa. Two different spectroscopy methods for the analysis of the electronic properties were used: Angular Resolved Ultraviolet Photoemission Spectroscopy (ARUPS) and Tunneling Spectroscopy. Heusler compounds are prepared as thin films by RF-sputtering in an ultra high vacuum system. For the characterization of the samples, bulk and surface crystallographic and magnetic properties of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa are studied. X-ray and electron diffraction reveal a bulk and surface crossover between two different types of sublattice order (from B2 to L2{sub 1}) with increasing annealing temperature. X-ray magnetic circular dichroism results show that the magnetic properties in the surface and bulk are identical, although the magnetic moments obtained are 5 % below from the theoretically predicted. By ARUPS evidence for the validity of the predicted total bulk density of states (DOS) was demonstrated for both Heusler compounds. Additional ARUPS intensity contributions close to the Fermi energy indicates the presence of a specific surface DOS. Moreover, it is demonstrated that the crystallographic order, controlled by annealing, plays an important role on broadening effects of DOS features. Improving order resulted in better defined ARUPS features. Tunneling magnetoresistance measurements of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa based MTJ's result in a Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} spin polarization of 44 %, which is the highest experimentally obtained value for this compound, although it is lower than the 100 % predicted. For Co
Electronic Structure of Cu(tmdt2 Studied with First-Principles Calculations
Directory of Open Access Journals (Sweden)
Kiyoyuki Terakura
2012-08-01
Full Text Available We have studied the electronic structure of Cu(tmdt2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(− band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt2 and Cu(dmdt2.
Calculation of coupling factor for double-period accelerating structure
International Nuclear Information System (INIS)
Bian Xiaohao; Chen Huaibi; Zheng Shuxin
2005-01-01
In the design of the linear accelerating structure, the coupling factor between cavities is a crucial parameter. The error of coupling factor accounts for the electric or magnetic field error mainly. To accurately design the coupling iris, the accurate calculation of coupling factor is essential. The numerical simulation is widely used to calculate the coupling factor now. By using MAFIA code, two methods have been applied to calculate the dispersion characteristics of the single-period structure, one method is to simulate the traveling wave mode by the period boundary condition; another method is to simulate the standing wave mode by the electrical boundary condition. In this work, the authors develop the two methods to calculate the coupling factor of double-period accelerating structure. Compared to experiment, the results for both methods are very similar, and in agreement with measurement within 15% deviation. (authors)
Design and analysis of coplanar waveguide triple-band antenna based on defected ground structure
Lv, Hong; Chen, Wanli; Xia, Xinsheng; Qi, Peng; Sun, Quanling
2017-11-01
A kind of coplanar waveguide triple-band antenna based on defected ground structure is proposed, which has novel structure. Three batches with different frequency band are constructed by utilizing line combination, overlapping, and symmetry method. Stop band signals among three frequency bands are effectively suppressed by slots with different structures. More satisfactory impedance matching is realized by means of changing slot structure and improving return-loss. The presented antenna can operates simultaneously in various systems such as 3G / 4G wireless communication, Bluetooth, Worldwide Interoperability for Microwave Access, Wireless LAN. Test results show that the antenna has good radiation and gain in its working frequency band, and that it has great application potentials.
Ab-initio calculations of electronic structure and optical properties of TiAl alloy
Energy Technology Data Exchange (ETDEWEB)
Hussain, Altaf [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan); Sikandar Hayat, Sardar, E-mail: sikandariub@yahoo.co [Department of Physics, Hazara University, Mansehra 21300 (Pakistan); Choudhry, M.A. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan)
2011-05-01
The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.
Electronic Band Structures of the Highly Desirable III-V Semiconductors: TB-mBJ DFT Studies
Rehman, Gul; Shafiq, M.; Saifullah; Ahmad, Rashid; Jalali-Asadabadi, S.; Maqbool, M.; Khan, Imad; Rahnamaye-Aliabad, H.; Ahmad, Iftikhar
2016-07-01
The correct band gaps of semiconductors are highly desirable for their effective use in optoelectronic and other photonic devices. However, the experimental and theoretical results of the exact band gaps are quite challenging and sometimes tricky. In this article, we explore the electronic band structures of the highly desirable optical materials, III-V semiconductors. The main reason of the ineffectiveness of the theoretical band gaps of these compounds is their mixed bonding character, where large proportions of electrons reside outside atomic spheres in the intestinal regions, which are challenging for proper theoretical treatment. In this article, the band gaps of the compounds are revisited and successfully reproduced by properly treating the density of electrons using the recently developed non-regular Tran and Blaha's modified Becke-Johnson (nTB-mBJ) approach. This study additionally suggests that this theoretical scheme could also be useful for the band gap engineering of the III-V semiconductors. Furthermore, the optical properties of these compounds are also calculated and compared with the experimental results.
Band diagram determination of MOS structures with different gate materials on 3C-SiC substrate
Piskorski, K.; Przewlocki, H.; Esteve, R.; Bakowski, M.
2012-03-01
MOS capacitors were fabricated on 3C-SiC n-type substrate (001) with a 10-μm N-type epitaxial layer. An SiO2 layer of the thickness tOX ≈55 nm was deposited by PECVD. Circular Al, Ni, and Au gate contacts 0.7 mm in diameter were formed by ion beam sputtering and lift-off. Energy band diagrams of the MOS capacitors were determined using the photoelectric, electric, and optical measurement methods. Optical method (ellipsometry) was used to determine the gate and dielectric layer thicknesses and their optical indices: the refraction n and the extinction k coefficients. Electrical method of C = f(VG) characteristic measurements allowed to determine the doping density ND and the flat band voltage VFB in the semiconductor. Most of the parameters which were necessary for the construction of the band diagrams and for determination of the basic physical properties of the structures (e.g. the effective contact potential difference ϕMS) were measured by several photoelectric methods and calculated using the measurement data. As a result, complete energy band diagrams have been determined for MOS capacitors with three different gate materials and they are demonstrated for two different gate voltages VG: for the flat-band in the semiconductor (VG = VFB) and for the flat-band in the dielectric (VG = VG0).
Liu, Wei-Sheng; Chu, Ting-Fu; Huang, Tien-Hao
2014-12-15
This study presents an band-alignment tailoring of a vertically aligned InAs/GaAs(Sb) quantum dot (QD) structure and the extension of the carrier lifetime therein by rapid thermal annealing (RTA). Arrhenius analysis indicates a larger activation energy and thermal stability that results from the suppression of In-Ga intermixing and preservation of the QD heterostructure in an annealed vertically aligned InAs/GaAsSb QD structure. Power-dependent and time-resolved photoluminescence were utilized to demonstrate the extended carrier lifetime from 4.7 to 9.4 ns and elucidate the mechanisms of the antimony aggregation resulting in a band-alignment tailoring from straddling to staggered gap after the RTA process. The significant extension in the carrier lifetime of the columnar InAs/GaAsSb dot structure make the great potential in improving QD intermediate-band solar cell application.
Directory of Open Access Journals (Sweden)
Maximilian Wormser
2017-09-01
Full Text Available We present a novel approach for gradient based maximization of phononic band gaps. The approach is a geometry projection method combining parametric shape optimization with density based topology optimization. By this approach, we obtain, in a two dimension setting, cellular structures exhibiting relative and normalized band gaps of more than 8 and 1.6, respectively. The controlling parameter is the minimal strut size, which also corresponds with the obtained stiffness of the structure. The resulting design principle is manually interpreted into a three dimensional structure from which cellular metal samples are fabricated by selective electron beam melting. Frequency response diagrams experimentally verify the numerically determined phononic band gaps of the structures. The resulting structures have band gaps down to the audible frequency range, qualifying the structures for an application in noise isolation.
Wormser, Maximilian; Wein, Fabian; Stingl, Michael; Körner, Carolin
2017-09-22
We present a novel approach for gradient based maximization of phononic band gaps. The approach is a geometry projection method combining parametric shape optimization with density based topology optimization. By this approach, we obtain, in a two dimension setting, cellular structures exhibiting relative and normalized band gaps of more than 8 and 1.6, respectively. The controlling parameter is the minimal strut size, which also corresponds with the obtained stiffness of the structure. The resulting design principle is manually interpreted into a three dimensional structure from which cellular metal samples are fabricated by selective electron beam melting. Frequency response diagrams experimentally verify the numerically determined phononic band gaps of the structures. The resulting structures have band gaps down to the audible frequency range, qualifying the structures for an application in noise isolation.
Pei, Qi; Wang, Xiaocha; Zou, Jijun; Mi, Wenbo
2018-05-01
As a research upsurge, van der Waals (vdW) heterostructures give rise to numerous combined merits and novel applications in nanoelectronics fields. Here, we systematically investigate the electronic structure of MnPSe3/CrSiTe3 vdW heterostructures with various stacking patterns. Then, particular attention of this work is paid on the band structure modulations in MnPSe3/CrSiTe3 vdW heterostructures via biaxial strain or electric field. Under a tensile strain, the relative band edge positions of heterostructures transform from type-I (nested) to type-II (staggered). The relocation of conduction band minimum also brings about a transition from indirect to direct band gap. Under a compressive strain, the electronic properties change from semiconducting to metallic. The physical mechanism of strain-dependent band structure may be ascribed to the shifts of the energy bands impelled by different superposition of atomic orbitals. Meanwhile, our calculations manifest that band gap values of MnPSe3/CrSiTe3 heterostructures are insensitive to the electric field. Even so, by applying a suitable intensity of negative electric field, the band alignment transition from type-I to type-II can also be realized. The efficient band structure modulations via external factors endow MnPSe3/CrSiTe3 heterostructures with great potential in novel applications, such as strain sensors, photocatalysis, spintronic and photoelectronic devices.
Three-dimensional band structure of LaSb and CeSb: Absence of band inversion
Oinuma, H.; Souma, S.; Takane, D.; Nakamura, T.; Nakayama, K.; Mitsuhashi, T.; Horiba, K.; Kumigashira, H.; Yoshida, M.; Ochiai, A.; Takahashi, T.; Sato, T.
2017-07-01
We have performed angle-resolved photoemission spectroscopy (ARPES) of LaSb and CeSb, a candidate of topological insulators. Using soft-x-ray photons, we have accurately determined the three-dimensional bulk band structure and revealed that the band inversion at the Brillouin-zone corner, a prerequisite for realizing the topological-insulator phase, is absent in both LaSb and CeSb. Moreover, unlike the ARPES data obtained with soft-x-ray photons, those with VUV photons were found to suffer significant kz broadening. These results suggest that LaSb and CeSb are topologically trivial semimetals, and unusual Dirac-cone-like states observed with VUV photons are not of the topological origin.
Parallel adaptive mesh refinement for electronic structure calculations
Energy Technology Data Exchange (ETDEWEB)
Kohn, S.; Weare, J.; Ong, E.; Baden, S.
1996-12-01
We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.
International Nuclear Information System (INIS)
Song, T.; Ma, Q.; Sun, X.W.; Liu, Z.J.; Fu, Z.J.; Wei, X.P.; Wang, T.; Tian, J.H.
2016-01-01
The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.
Ye, Zhenyu; Cui, Shengtao; Shu, Tianyu; Ma, Songsong; Liu, Yang; Sun, Zhe; Luo, Jun-Wei; Wu, Huizhen
2017-04-01
Using angle-resolved photoemission spectroscopy (ARPES), we studied bulk and surface electronic band structures of narrow-gap semiconductor lead telluride (PbTe) thin films grown by molecular beam epitaxy both perpendicular and parallel to the Γ -L direction. The comparison of ARPES data with the first-principles calculation reveals the details of band structures, orbital characters, spin-orbit splitting energies, and surface states. The photon-energy-dependent spectra show the bulk character. Both the L and Σ valence bands are observed and their energy difference is determined. The spin-orbit splitting energies at L and Γ points are 0.62 eV and 0.88 eV, respectively. The surface states below and close to the valence band maximum are identified. The valence bands are composed of a mixture of Pb 6 s and Te 5 pz orbitals with dominant in-plane even parity, which is attributed to the layered distortion in the vicinity of the PbTe (111) surface. These findings provide insights into PbTe fundamental properties and shall benefit relevant thermoelectric and optoelectronic applications.
Jafari, A.; Rahmat, A.; Bakkeshizadeh, S.
2018-01-01
We consider a one-dimensional photonic crystal (1DPC) composed of double-layered dielectrics. Electric permittivity and magnetic permeability of this crystal depends on the incident electromagnetic wave frequency. We suppose that three level atoms have been added to the second layer of each dielectric and this photonic crystal (PC) has been doped. These atoms can be added to the layer with different rates. In this paper, we have calculated and compared the band structure of the mentioned PC considering the effect of added atoms to the second layer with different rates through the Fresnel coefficients method. We find out that according to the effective medium theory, the electric permittivity of the second layer changes. Also the band structure of PC for both TE and TM polarizations changes, too. The width of bandgaps related to “zero averaged refractive index” and “Bragg” increases. Moreover, new gap branches appear in new frequencies at both TE and TM polarizations. In specific state, two branches of “zero permittivity” gap appear in the PC band structure related to TM polarization. With increasing the amount of the filling rate of total volume with three level atoms, we observe a lot of changes in the PC band structure.
First direct observation of a nearly ideal graphene band structure
Energy Technology Data Exchange (ETDEWEB)
Sprinkle, M.; Siegel, D.; Hu, Y.; Hicks, J.; Tejeda, A.; Taleb-Ibrahimi, A.; Le Fèvre, P.; Bertran, F.; Vizzini, S.; Enriquez, H.; Chiang, S.; Soukiassian, P.; Berger, C.; de Heer, W.A.; Lanzara, A.; Conrad, E.H.; (CNRS-UMR); (UCB); (CEAS); (SOLEIL); (GIT)
2009-12-10
Angle-resolved photoemission and x-ray diffraction experiments show that multilayer epitaxial graphene grown on the SiC(000{bar 1}) surface is a new form of carbon that is composed of effectively isolated graphene sheets. The unique rotational stacking of these films causes adjacent graphene layers to electronically decouple leading to a set of nearly independent linearly dispersing bands (Dirac cones) at the graphene K point. Each cone corresponds to an individual macroscale graphene sheet in a multilayer stack where AB-stacked sheets can be considered as low density faults.
First direct observation of a nearly ideal graphene band structure.
Sprinkle, M; Siegel, D; Hu, Y; Hicks, J; Tejeda, A; Taleb-Ibrahimi, A; Le Fèvre, P; Bertran, F; Vizzini, S; Enriquez, H; Chiang, S; Soukiassian, P; Berger, C; de Heer, W A; Lanzara, A; Conrad, E H
2009-11-27
Angle-resolved photoemission and x-ray diffraction experiments show that multilayer epitaxial graphene grown on the SiC(0001) surface is a new form of carbon that is composed of effectively isolated graphene sheets. The unique rotational stacking of these films causes adjacent graphene layers to electronically decouple leading to a set of nearly independent linearly dispersing bands (Dirac cones) at the graphene K point. Each cone corresponds to an individual macroscale graphene sheet in a multilayer stack where AB-stacked sheets can be considered as low density faults.
Dissociative recombination of interstellar ions: electronic structure calculations for HCO+
International Nuclear Information System (INIS)
Kraemer, W.P.; Hazi, A.U.
1985-01-01
The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs
Atomic structure calculations of Mo XV-XL
International Nuclear Information System (INIS)
Kubo, Hirotaka; Sugie, Tatsuo; Shiho, Makoto; Suzuki, Yasuo; Ishii, Keishi; Maeda, Hikosuke.
1986-06-01
Energy levels and oscillator strengths were calculated for Mo XV - Mo XL. The computer program for atomic structure calculation, developed by Dr. Robert D. Cowan, Los Alamos National Laboratory, was used in the present work. The scaled energy parameters were empirically determined from the observed spectral data. We present wavelengths and transition probabilities of Mo XV-XL. Energy levels and spectral patterns are presented in figures that are useful for the identification of spectral lines. (author)
Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3
Heinemann, Markus; Eifert, Bianca; Heiliger, Christian
2013-03-01
The p-type semiconductor copper oxide has three distinct phases Cu2O, CuO, and Cu4O3 with different morphologies and oxidation states of the copper ions. We investigate the structural stability and electronic band structure of all three copper oxide compounds using ab initio methods within the framework of density functional theory and consider different exchange correlation functionals. While the local density approximation (LDA) fails to describe the semiconducting states of CuO and Cu4O3, the LDA+U and HSE06 hybrid functional describe both compounds as indirect semiconductors. Using the HSE06 hybrid functional we calculate the electronic band structure in the full Brillouin zone for all three copper oxide compounds.
Touching points in the energy band structure of bilayer graphene superlattices
International Nuclear Information System (INIS)
Pham, C Huy; Nguyen, V Lien
2014-01-01
The energy band structure of the bilayer graphene superlattices with zero-averaged periodic δ-function potentials are studied within the four-band continuum model. Using the transfer matrix method, the study is mainly focused on examining the touching points between adjacent minibands. For the zero-energy touching points the dispersion relation derived shows a Dirac-like double-cone shape with the group velocity which is periodic in the potential strength P with the period of π and becomes anisotropic at relatively large P. From the finite-energy touching points we have identified those located at zero wave-number. It was shown that for these finite-energy touching points the dispersion is direction-dependent in the sense that it is linear or parabolic in the direction parallel or perpendicular to the superlattice direction, respectively. We have also calculated the density of states and the conductivity which demonstrates a manifestation of the touching points examined. (paper)
Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations
Singh, Birender; Kumar, Pradeep
2017-05-01
In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.
Quantum chemical calculations on structures of actinide complexes
International Nuclear Information System (INIS)
Satoru, Tsushima; Tobias, Reich
2002-01-01
The results of our recent theoretical calculations on the structures and the hydration numbers of actinide complexes are discussed together with EXAFS data. The hydration number determined from the calculated Gibbs free energy (inclusive of the solvation energy) was found to be different from the hydration number determined from the electronic energy at 0 K, 0 atm. The roles of entropy and solvation energy were found to be important with regard to the stability of the actinide complexes. The structures of the aqueous uranyl complexes obtained by EXAFS measurements were compared with the structures obtained by 'gas phase' quantum chemical calculations. The importance of including the secondary co-ordination shell and counter-ions is discussed in this paper. (authors)
Three band crossings in the yrast structure of 162Hf
International Nuclear Information System (INIS)
Bingham, C.R.; Riedinger, L.L.; Courtney, L.H.
1988-01-01
The yrast sequence of 162 Hf has been observed up to a level tentatively assigned as 38 + and reveals a continuing rotational character up to that spin. Sharp backbends at rotational frequencies of 0.27 and 0.42 MeV/ℎ are attributed to isub(13/2) neutron and hsub(11/2) proton alignments, respectively. A gradual increase in the aligned angular momentum of the yrast levels between these two sharp backbends is attributed to the rotational alignment of a pair of negative parity quasineutrons (mostly hsub(9/2) in character). The interpretation of this effect is supported by the failure of the negative parity bands, which already contain this aligned hsub(9/2) neutron, to gain alignment in the same rotational frequency range. While the alignment of the hsub(9/2) quasineutrons has been predicted in the cranked shell model to occur in the rare-earth region with a large interaction strength, this represents the first clear observation of such a band crossing. (author)
Zhang, Chuanzhao; Kuang, Xiaoyu; Jin, Yuanyuan; Lu, Cheng; Zhou, Dawei; Li, Peifang; Bao, Gang; Hermann, Andreas
2015-12-09
We present results of an unbiased structure search for stable ruthenium silicide compounds with various stoichiometries, using a recently developed technique that combines particle swarm optimization algorithms with first-principles calculations. Two experimentally observed structures of ruthenium silicides, RuSi (space group P2(1)3) and Ru2Si3 (space group Pbcn), are successfully reproduced under ambient pressure conditions. In addition, a stable RuSi2 compound with β-FeSi2 structure type (space group Cmca) was found. The calculations of the formation enthalpy, elastic constants, and phonon dispersions demonstrate the Cmca-RuSi2 compound is energetically, mechanically, and dynamically stable. The analysis of electronic band structures and densities of state reveals that the Cmca-RuSi2 phase is a semiconductor with a direct band gap of 0.480 eV and is stabilized by strong covalent bonding between Ru and neighboring Si atoms. On the basis of the Mulliken overlap population analysis, the Vickers hardness of the Cmca structure RuSi2 is estimated to be 28.0 GPa, indicating its ultra-incompressible nature.
Calculation of coupling factor for the heterogeneous accelerating structure
International Nuclear Information System (INIS)
Bian Xiaohao; Chen Huaibi; Zheng Shuxin
2006-01-01
The converging part of electron accelerator is designed to converge the phase of injecting electrons, improving the beam quality of the accelerator. It is very crucial to calculate the coupling factor between cavities and to design the geometry structure of the coupling irises. By the E module of code MAFIA, the authors calculate the frequency of every single resonant cavity and the two eigenfrequencies of two-cavitiy line. Then we get the coupling factor between the two cavities. This method can be used to design the geometry structure of the coupling isises between every two cavities. Compared to experiment, the results of the method is very accurate. (authors)
Frosch, Torsten; Popp, Jürgen
2010-01-01
The structure of the antimalarial drug halofantrine is analyzed by means of density functional theory (DFT) calculations, IR, and Raman spectroscopy. Strong, selective enhancements of the Raman bands of halofantrine at 1621 and 1590 cm(-1) are discovered by means of UV resonance Raman spectroscopy with excitation wavelength lambda(exc)=244 nm. These signal enhancements can be exploited for a localization of small concentrations of halofantrine in a biological environment. The Raman spectrum of halofantrine is calculated by means of DFT calculations [B3LYP/6-311+G(d,p)]. The calculation is very useful for a thorough mode assignment of the Raman bands of halofantrine. The strong bands at 1621 and 1590 cm(-1) in the UV Raman spectrum are assigned to combined C[Double Bond]C stretching vibrations in the phenanthrene ring of halofantrine. These bands are considered as putative marker bands for pipi interactions with the biological target molecules. The calculation of the electron density demonstrates a strong distribution across the phenanthrene ring of halofantrine, besides the electron withdrawing effect of the Cl and CF(3) substituents. This strong and even electron density distribution supports the hypothesis of pipi stacking as a possible mode of action of halofantrine. Complementary IR spectroscopy is performed for an investigation of vibrations of polar functional groups of the halofantrine molecule.
Disorder enabled band structure engineering of a topological insulator surface
International Nuclear Information System (INIS)
Xu, Yishuai; Chiu, Janet; Miao, Lin; He, Haowei
2017-01-01
Three-dimensional topological insulators are bulk insulators with Z 2 topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by non-magnetic disorder, and have been adopted as the basis for a wide range of proposals to achieve new quasiparticle species and device functionality. Recent studies have yielded a surprise by showing that in spite of resisting localization, topological insulator surface electrons can be reshaped by defects into distinctive resonance states. Here we use numerical simulations and scanning tunnelling microscopy data to show that these resonance states have significance well beyond the localized regime usually associated with impurity bands. Lastly, at native densities in the model Bi 2 X 3 (X=Bi, Te) compounds, defect resonance states are predicted to generate a new quantum basis for an emergent electron gas that supports diffusive electrical transport.
Dynamic calculation of structures in seismic zones. 2. ed.
International Nuclear Information System (INIS)
Capra, Alain; Davidovici, Victor
1982-01-01
The aims of this book are both didactic and practical. It is therefore addressed to both experienced engineers and students. Some general information about earthquakes and their occurrence is first given. The problem of a simple oscillator is presented. In this way, the reader is provided with an insight into undestanding the dynamic phenomena taking place and is introduced to the concept of response spectra and to an intuitive comprehension of the behavior of structures during earthquakes. The next chapter is devoted to the cases most frequently encountered with multiple oscillator structures. Theoretical studies are based on the usual modal decomposition method. The various practical methods of calculation employed are then examined, emphasis being given to the various different stages involved and to which of them is the best suited for a particular type of structure. Advise is given on how to select the model whose behavior best describes the real structure, both manual and computer methods of calculation being envisaged [fr
Spin Hamiltonian effective parameters from periodic electronic structure calculations
International Nuclear Information System (INIS)
Rivero, P; Moreira, I de Pr; Illas, F
2008-01-01
This paper presents and discusses a general procedure to extract spin Hamiltonian effective parameters from periodic calculations. The methodology is illustrated through representative examples of increasing complexity covering systems with three dimensional magnetic order or with a two dimensional magnetic structure. Some more complex systems are discussed where physical intuition based on the crystal structure of the system does not provide a reliable guide but where the present approach can be applied in a straightforward way
Calculation of surface acoustic waves in a multilayered piezoelectric structure
International Nuclear Information System (INIS)
Zhang Zuwei; Wen Zhiyu; Hu Jing
2013-01-01
The propagation properties of the surface acoustic waves (SAWs) in a ZnO—SiO 2 —Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method. The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO—SiO 2 —Si structures are calculated and analyzed. The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate. In order to prove the calculated results, a Love mode SAW device based on the ZnO—SiO 2 —Si multilayered structure is fabricated by micromachining, and its frequency responses are detected. The experimental results are found to be mainly consistent with the calculated ones, except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films. The deviation of the experimental results from the calculated ones is reduced by thermal annealing. (semiconductor physics)
High-spin structure of yrast-band in Kr
Indian Academy of Sciences (India)
320(70) fs was obtained from the present data at 75. ° for the 24. + level. Zeigler's stopping powers have been used for the calculation of the energy loss parameters of the recoiling nuclei. The experimental data along with the theoretical fits for the lifetimes measured can be seen in figure 1. The present lifetime values up to ...
Inverse boundary element calculations based on structural modes
DEFF Research Database (Denmark)
Juhl, Peter Møller
2007-01-01
The inverse problem of calculating the flexural velocity of a radiating structure of a general shape from measurements in the field is often solved by combining a Boundary Element Method with the Singular Value Decomposition and a regularization technique. In their standard form these methods sol...
First-principle calculations of the structural, electronic ...
Indian Academy of Sciences (India)
Abstract. First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method. (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized ...
First principles calculations of structural, electronic and thermal ...
Indian Academy of Sciences (India)
Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...
First-principle calculations of the structural, electronic ...
Indian Academy of Sciences (India)
First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient ...
Calculation of forces arising from impacting projectiles upon yielding structures
International Nuclear Information System (INIS)
Drittler, K.; Gruner, P.; Krivy, J.
1977-01-01
Calculations concerning the impact of airplanes upon nuclear power plant buildings usually imply that the building [QUOTE]acts' as a rigid target. This assumption is justified for considerations concerning the structural integrity of the building being hit. However, for investigating induced vibrations of components within the structure, this approach might-in general-be too conservative. It is expected, that yielding of the structure during impact reduces the peak values of the loads and changes the temporal behaviour of the load function which is obtained for a rigid target. To calculate the changes of the load function which are due to deformations of the structure, Riera's method is extended for the case of a yielding target. The calculations are performed with a one-dimensional model for the projectile. The presented model calculations seem to verify that the motion of the target does not have much influence on the impact force for projectiles similar to the model projectile, provided the displacement of the yielding target is small in comparison with the path covered by the free-flying projectile during a time which is equivalent to the total time of impact. (Auth.)
First-principle calculations of structural, electronic, optical, elastic ...
Indian Academy of Sciences (India)
S CHEDDADI
2017-11-28
Nov 28, 2017 ... Abstract. First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X = Si, Ge) have been performed within the density functional theory (DFT) using the full- potential linearized augmented plane wave (FP-LAPW) method. The obtained ...
Structural uncertainty in air mass factor calculation for NO
Lorente Delgado, Alba; Folkert Boersma, K.; Yu, Huan; Dörner, Steffen; Hilboll, Andreas; Richter, Andreas; Liu, Mengyao; Lamsal, Lok N.; Barkley, Michael; Smedt, De Isabelle; Roozendael, Van Michel; Wang, Yang; Wagner, Thomas; Beirle, Steffen; Lin, Jin Tai; Krotkov, Nickolay; Stammes, Piet; Wang, Ping; Eskes, Henk J.; Krol, Maarten
2017-01-01
Air mass factor (AMF) calculation is the largest source of uncertainty in NO2 and HCHO satellite retrievals in situations with enhanced trace gas concentrations in the lower troposphere. Structural uncertainty arises when different retrieval methodologies are applied within the scientific community
Calculation for Hull Strength Construction in Offshore Structures
African Journals Online (AJOL)
PROF. O. E. OSUAGWU
2013-09-01
Sep 1, 2013 ... Ship classification societies such as Det Norske Veritas, American Bureau of Shipping, and Lloyd's. Register have established standard calculation forms for hull loads, strength requirements, thickness of hull plating, reinforcing stiffeners, girders, and other structures. This paper therefore used the relevant ...
Multi-cavity locally resonant structure with the low frequency and broad band-gaps
Directory of Open Access Journals (Sweden)
Jiulong Jiang
2016-11-01
Full Text Available A multi-cavity periodic structure with the characteristic of local resonance was proposed in the paper. The low frequency band-gap structure was comparatively analyzed by the finite element method (FEM and electric circuit analogy (ECA. Low frequency band-gap can be opened through the dual influence of the coupling’s resonance in the cavity and the interaction among the couplings between structures. Finally, the influence of the structural factors on the band-gap was analyzed. The results show that the structure, which is divided into three parts equally, has a broader effective band-gap below the frequency of 200 Hz. It is also proved that reducing the interval between unit structures can increase the intensity of the couplings among the structures. And in this way, the width of band-gap would be expanded significantly. Through the parameters adjustment, the structure enjoys a satisfied sound insulation effect below the frequency of 500Hz. In the area of low frequency noise reduction, the structure has a lot of potential applications.
Cell and band structures in cold rolled polycrystalline copper
DEFF Research Database (Denmark)
Ananthan, V.S.; Leffers, Torben; Hansen, Niels
1991-01-01
dislocation walls (DDWs) and cells develop during the initial stages of cold rolling. Grains having a high density of DDWs are described as high wall density (HWD) structures, and grains having a low density of DDWs are described as low wall density (LWD) structures. These structures are characterised by cell...... size, misorientation across the cell walls, and the crystallographic orientation of the grains in which they appear. The DDWs in the HWD structures have special characteristics, extending along several cells and having a misorientation across them greater than that across ordinary cell boundaries...... operating slip systems. Two generations of microbands are found to develop with increasing deformation. The first generation microbands are related to a continuous development of the structure according to the principle of grain subdivision, whereas the second generation microbands relate to localised shear...
Calculation of forces arising from impacting projectiles upon yielding structures
International Nuclear Information System (INIS)
Drittler, K.; Gruner, P.; Krivy, J.
1977-01-01
Calculations concerning the impact of airplanes upon nuclear power plant buildings usually imply that the building 'acts' as a rigid target. This assumption is justified for considerations concerning the structural integrity of the building being hit. However, for investigating induced vibrations of components within the structure, this approach might -in general- be too conservative. It is expected, that yielding of the structure during impact reduces the peak values of the loads and changes the temporal behavior of the load function which is obtained for a rigid target. To calculate the changes of the load function which are due to deformations of the structure, Riera's method is extended for the case of a yielding target. In view of the applications of the calculations to the impact of airplanes upon buildings which are constructed to withstand loads of this kind without serious damage and without large deformations, it is possible to simplify the calculations to some extent. That is, the investigations need not take into account in detail the behavior of the target during impact. The calculations are performed with a one-dimensional model for the projectile. The direction of impact is perpendicular to the target surface; direction of impact and projectile axis coincide. The calculations were performed for several initial velocities of the projectiles simulating a fast flying military airplane. Variations of the peak values of the load functions as compared to corresponding values for a rigid target do not exceed about 10%. The overall temporal behavior of the load curves turns out to be not very sensitive to the yielding of the target, though, in some cases displacements in time of the peak positions within a single load curve do arise
AMORPHOUS SILICON ELECTRONIC STRUCTURE MODELING AND BASIC ELECTRO-PHYSICAL PARAMETERS CALCULATION
Directory of Open Access Journals (Sweden)
B. A. Golodenko
2014-01-01
Full Text Available Summary. The amorphous semiconductor has any unique processing characteristics and it is perspective material for electronic engineering. However, we have not authentic information about they atomic structure and it is essential knot for execution calculation they electronic states and electro physical properties. The author's methods give to us decision such problem. This method allowed to calculation the amorphous silicon modeling cluster atomics Cartesian coordinates, determined spectrum and density its electronic states and calculation the basics electro physical properties of the modeling cluster. At that determined numerical means of the energy gap, energy Fermi, electron concentration inside valence and conduction band for modeling cluster. The find results provides real ability for purposeful control to type and amorphous semiconductor charge carriers concentration and else provides relation between atomic construction and other amorphous substance physical properties, for example, heat capacity, magnetic susceptibility and other thermodynamic sizes.
Shih, Ko-Han; Chang, Yin-Jung
2018-01-01
Solar energy conversion via internal photoemission (IPE) across a planar p-type Schottky junction is quantified for aluminum (Al) and copper (Cu) in the framework of direct transitions with non-constant matrix elements. Transition probabilities and k-resolved group velocities are obtained based on pseudo-wavefunction expansions and realistic band structures using the pseudopotential method. The k-resolved number of direct transitions, hole photocurrent density, quantum yield (QY), and the power conversion efficiency (PCE) under AM1.5G solar irradiance are subsequently calculated and analyzed. For Al, the parabolic and "parallel-band" effect along the U-W-K path significantly enhances the transition rate with final energies of holes mainly within 1.41 eV below the Fermi energy. For Cu, d-state hot holes mostly generated near the upper edge of 3d bands dominate the hole photocurrent and are weekly (strongly) dependent on the barrier height (metal film thickness). Hot holes produced in the 4s band behave just oppositely to their d-state counterparts. Non-constant matrix elements are shown to be necessary for calculations of transitions due to time-harmonic perturbation in Cu. Compared with Cu, Al-based IPE in p-type Schottky shows the highest PCE (QY) up to about 0.2673% (5.2410%) at ΦB = 0.95 eV (0.5 eV) and a film thickness of 11 nm (20 nm). It is predicted that metals with relatively dispersionless d bands (such as Cu) in most cases do not outperform metals with photon-accessible parallel bands (such as Al) in photon energy conversion using a planar p-type Schottky junction.
Low-frequency photonic band structures in graphene-like triangular metallic lattice
Wang, Kang
2016-11-01
We study the low frequency photonic band structures in triangular metallic lattice, displaying Dirac points in the frequency spectrum, and constructed upon the lowest order regular polygonal tiles. We show that, in spite of the unfavourable geometrical conditions intrinsic to the structure symmetry, the lowest frequency photonic bands are formed by resonance modes sustained by local structure patterns, with the corresponding electric fields following a triangular distribution at low structure filling rate and a honeycomb distribution at high filling rate. For both cases, the lowest photonic bands, and thus the plasma gap, can be described in the framework of a tight binding model, and analysed in terms of local resonance modes and their mutual correlations. At high filling rate, the Dirac points and their movement following the structure deformation are described in the same framework, in relation with local structure patterns and their variations, as well as the particularity of the metallic lattice that enhances the topological anisotropy.
Chiral nucleon-nucleon forces in nuclear structure calculations
Directory of Open Access Journals (Sweden)
Coraggio L.
2016-01-01
Full Text Available Realistic nuclear potentials, derived within chiral perturbation theory, are a major breakthrough in modern nuclear structure theory, since they provide a direct link between nuclear physics and its underlying theory, namely the QCD. As a matter of fact, chiral potentials are tailored on the low-energy regime of nuclear structure physics, and chiral perturbation theory provides on the same footing two-nucleon forces as well as many-body ones. This feature fits well with modern advances in ab-initio methods and realistic shell-model. Here, we will review recent nuclear structure calculations, based on realistic chiral potentials, for both finite nuclei and infinite nuclear matter.
Directory of Open Access Journals (Sweden)
N. Xu
2013-01-01
Full Text Available We report an investigation with angle-resolved photoemission spectroscopy of the Fermi surface and electronic band structure of BaCo_{2}As_{2}. Although its quasinesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo_{2}As_{2} system can be used as an approximation to the bare unoccupied band structure of the related BaFe_{2-x}Co_{x}As_{2} and Ba_{1-x}K_{x}Fe_{2}As_{2} compounds. However, our experimental results, in agreement with dynamical-mean-field-theory calculations, indicate that electronic correlations are much less important in BaCo_{2}As_{2} than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3d shell in the presence of significant Hund’s exchange coupling.
First-principles calculations of the electronic and structural properties of GaSb
Energy Technology Data Exchange (ETDEWEB)
Castaño-González, E.-E. [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Seña, N. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mendoza-Estrada, V.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Dussan, A. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mesa, F., E-mail: fredy.mesa@urosario.edu.co [Universidad del Rosario, Grupo NanoTech, Facultad de Ciencias Naturales y Matemáticas (Colombia)
2016-10-15
In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.
Cell and band structures in cold rolled polycrystalline copper
DEFF Research Database (Denmark)
Ananthan, V.S.; Leffers, Torben; Hansen, Niels
1991-01-01
The effect of plastic strain on the deformation microstructure has been investigated in polycrystalline copper rolled at room temperature to 5, 10, 20, and 30% reduction in thickness equivalent strain 0.06-0.42). Results from transmission electron microscopy (TEM) observations show that dense...... dislocation walls (DDWs) and cells develop during the initial stages of cold rolling. Grains having a high density of DDWs are described as high wall density (HWD) structures, and grains having a low density of DDWs are described as low wall density (LWD) structures. These structures are characterised by cell...... size, misorientation across the cell walls, and the crystallographic orientation of the grains in which they appear. The DDWs in the HWD structures have special characteristics, extending along several cells and having a misorientation across them greater than that across ordinary cell boundaries...
Vibrational dynamics and band structure of methyl-terminated Ge(111)
International Nuclear Information System (INIS)
th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Hund, Zachary M.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Nihill, Kevin J.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Sibener, S. J.; Campi, Davide; Bernasconi, M.; Wong, Keith T.; Lewis, Nathan S.; Benedek, G.
2015-01-01
A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD 3 -Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH 3 -Ge(111) and CH 3 -Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers
Vibrational dynamics and band structure of methyl-terminated Ge(111)
Energy Technology Data Exchange (ETDEWEB)
Hund, Zachary M.; Nihill, Kevin J.; Sibener, S. J., E-mail: s-sibener@uchicago.edu [The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57" t" h Street, Chicago, Illinois 60637 (United States); Campi, Davide; Bernasconi, M. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Wong, Keith T.; Lewis, Nathan S. [Division of Chemistry and Chemical Engineering, Beckman Institute and Kavli Nanoscience Institute, California Institute of Technology, 210 Noyes Laboratory, 127-72, Pasadena, California 91125 (United States); Benedek, G. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Donostia International Physics Center (DIPC), Universidad del País Vasco (EHU), 20018 Donostia/San Sebastian (Spain)
2015-09-28
A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.
Energy Technology Data Exchange (ETDEWEB)
Pandit, Rakesh K.; Devi, Rani [University of Jammu, Department of Physics and Electronics, Jammu (India); Khosa, S.K. [Central University of Jammu, Department of Physics and Astronomical Sciences, Jammu (India); Bhat, G.H.; Sheikh, J.A. [University of Kashmir, Department of Physics, Srinagar (India)
2017-10-15
The positive and negative parity rotational band structure of the neutron rich odd mass Eu isotopes with neutron numbers ranging from 90 to 96 are investigated up to the high angular momentum. In the theoretical analysis of energy spectra, transition energies and electromagnetic transition probabilities we employ the projected shell model. The calculations successfully describe the formation of the ground and excited band structures from the single particle and multi quasiparticle configurations. Calculated excitation energy spectra, transition energies, exact quantum mechanically calculated B(E2) and B(M1) transition probabilities are compared with experimental data wherever available and a reasonably good agreement is obtained with the observed data. The change in deformation in the ground state band with the increase in angular momentum and the increase in neutron number has also been established. (orig.)
Effects of NMR spectral resolution on protein structure calculation.
Directory of Open Access Journals (Sweden)
Suhas Tikole
Full Text Available Adequate digital resolution and signal sensitivity are two critical factors for protein structure determinations by solution NMR spectroscopy. The prime objective for obtaining high digital resolution is to resolve peak overlap, especially in NOESY spectra with thousands of signals where the signal analysis needs to be performed on a large scale. Achieving maximum digital resolution is usually limited by the practically available measurement time. We developed a method utilizing non-uniform sampling for balancing digital resolution and signal sensitivity, and performed a large-scale analysis of the effect of the digital resolution on the accuracy of the resulting protein structures. Structure calculations were performed as a function of digital resolution for about 400 proteins with molecular sizes ranging between 5 and 33 kDa. The structural accuracy was assessed by atomic coordinate RMSD values from the reference structures of the proteins. In addition, we monitored also the number of assigned NOESY cross peaks, the average signal sensitivity, and the chemical shift spectral overlap. We show that high resolution is equally important for proteins of every molecular size. The chemical shift spectral overlap depends strongly on the corresponding spectral digital resolution. Thus, knowing the extent of overlap can be a predictor of the resulting structural accuracy. Our results show that for every molecular size a minimal digital resolution, corresponding to the natural linewidth, needs to be achieved for obtaining the highest accuracy possible for the given protein size using state-of-the-art automated NOESY assignment and structure calculation methods.
Electron microscopy and x-ray diffraction evidence for two Z-band structural states.
Perz-Edwards, Robert J; Reedy, Michael K
2011-08-03
In vertebrate muscles, Z-bands connect adjacent sarcomeres, incorporate several cell signaling proteins, and may act as strain sensors. Previous electron microscopy (EM) showed Z-bands reversibly switch between a relaxed, "small-square" structure, and an active, "basketweave" structure, but the mechanism of this transition is unknown. Here, we found the ratio of small-square to basketweave in relaxed rabbit psoas muscle varied with temperature, osmotic pressure, or ionic strength, independent of activation. By EM, the A-band and both Z-band lattice spacings varied with temperature and pressure, not ionic strength; however, the basketweave spacing was consistently 10% larger than small-square. We next sought evidence for the two Z-band structures in unfixed muscles using x-ray diffraction, which indicated two Z-reflections whose intensity ratios and spacings correspond closely to the EM measurements for small-square and basketweave if the EM spacings are adjusted for 20% shrinkage due to EM processing. We conclude that the two Z-reflections arise from the small-square and basketweave forms of the Z-band as seen by EM. Regarding the mechanism of transition during activation, the effects of Ca(2+) in the presence of force inhibitors suggested that the interconversion of Z-band forms was correlated with tropomyosin movement on actin. Copyright © 2011 Biophysical Society. Published by Elsevier Inc. All rights reserved.
Influence of strain on band structure of semiconductor nanostructures
Directory of Open Access Journals (Sweden)
Raičević Nevena
2009-01-01
Full Text Available The influence of the mechanical strain on the electronic structure of the asymmetric (In,GaAs/GaAs quantum well is considered. Both the direct influence of strain on the orbital part of the electronic structure and an indirect influence through the strain dependent Rashba and Dresselhaus Hamiltonians are taken into account. The analyzed quantum well is taken to have a triangular shape, and is oriented along the direction. For this direction, there exists both the intrinsic and strain-induced spin-orbit interaction. For all analyzed types of spin-orbit interaction, subband splittings depend linearly on the in-plane wave vector. On the other hand, the electronic structure for the Rashba type of the strain-induced spin-orbit interaction shows isotropic dependence in the k-space, while the electronic structure due to the Dresselhaus type shows anisotropy. Furthermore, the Rashba strain-induced spin-orbit interaction increases subband splitting, while the effect of the Dresselhaus Hamiltonian on the electronic structure is opposite to the intrinsic spin-orbit interaction for certain polar angles.
Synthesis, physical properties, and band structure of the layered bismuthide PtBi2
Xu, C. Q.; Xing, X. Z.; Xu, Xiaofeng; Li, Bin; Chen, B.; Che, L. Q.; Lu, Xin; Dai, Jianhui; Shi, Z. X.
2016-10-01
We report details of single-crystal growth of stoichiometric bismuthide PtBi2 whose structure consists of alternate stacking of a Pt layer and Bi bilayer along the c axis. The compound crystallizes in space group P 3 with a hexagonal unit cell of a =b =6.553 Å,c =6.165 Å . Its T -dependent resistivity is typical of a metal whereas a large anisotropy was observed for the in-plane and interplane electrical transport. The magnetization data show opposite sign for fields parallel and perpendicular to the Pt layers, respectively. The magnetic field response of this material shows clearly two types of charge carriers, consistent with the multiple Fermi surfaces revealed in our band structure calculations. The hydrostatic pressure is shown to suppress the resistivity at high T systematically but has little bearing on its low-T transport. Through calorimetric measurements, the density of states at the Fermi level and the Debye temperature are determined to be 0.94 eV-1 per molecule and 145 K, respectively. In addition, the electronic structures and parity analyses are also presented. We find a minimum value of 0.05 eV gap opening at around 2 eV under the Fermi level by invoking spin-orbit interaction. A slab calculation further indicates a surface Dirac cone appearing in the gap of bulk states. We discuss the possibility of PtBi 2 being a candidate for a bulk topological metal, in analogy to the recently proposed topological superconductor β -PdBi2 .
Directory of Open Access Journals (Sweden)
Odru P.
2006-11-01
Full Text Available Cet article présente une méthode de calcul des structures composites fibres-résine appliquée aux cas des tubes minces. Outre l'établissement des relations contraintes - déformations généralisées des tubes à partir des caractéristiques des matériaux de base et de leur orientation, on pose les relations permettant de calculer leur comportement et leur dimensionnement sous des charges axisymétriques combinées de traction, pression et flexion. Une méthode simplifiée applicable au cas des composites microfissurés est aussi présentée. On montre ensuite, à travers quelques exemples concrets d'applications, les propriétés intéressantes ou inhabituelles que le matériau permet de conférer aux structures. This article presents a method of calculation of composite structures applied to thin-walled tubes. Starting from the characteristics and orientation of the basic materials, the generalized stress-strain equations of the tubes are determined ; then the relationship allowing the calculation of their design and behavior under combined axisymmetrical loads of tension, pressure and bending are established. A simplified method applicable to microcracked composite materials is also described. Several complete examples of applications illustrate the interesting or unusual properties that this material can impart to structures
Reducing support loss in micromechanical ring resonators using phononic band-gap structures
Energy Technology Data Exchange (ETDEWEB)
Hsu, Feng-Chia; Huang, Tsun-Che; Wang, Chin-Hung; Chang, Pin [Industrial Technology Research Institute-South, Tainan 709, Taiwan (China); Hsu, Jin-Chen, E-mail: fengchiahsu@itri.org.t, E-mail: hsujc@yuntech.edu.t [Department of Mechanical Engineering, National Yunlin University of Science and Technology, Douliou, Yunlin 64002, Taiwan (China)
2011-09-21
In micromechanical resonators, energy loss via supports into the substrates may lead to a low quality factor. To eliminate the support loss, in this paper a phononic band-gap structure is employed. We demonstrate a design of phononic-crystal (PC) strips used to support extensional wine-glass mode ring resonators to increase the quality factor. The PC strips are introduced to stop elastic-wave propagation by the band-gap and deaf-band effects. Analyses of resonant characteristics of the ring resonators and the dispersion relations, eigenmodes, and transmission properties of the PC strips are presented. With the proposed resonator architecture, the finite-element simulations show that the leaky power is effectively reduced and the stored energy inside the resonators is enhanced simultaneously as the operating frequencies of the resonators are within the band gap or deaf bands. Realization of a high quality factor micromechanical ring resonator with minimized support loss is expected.
Directory of Open Access Journals (Sweden)
A. Alhegazi
2018-04-01
Full Text Available An ultra-wideband (UWB filtering-antenna with controllable band notch is reported in this paper. The filtering-antenna consists of a modified monopole antenna and defected microstrip structure (DMS. The monopole antenna is modified using microstrip transition in the feedline and block with a triangular-shape slot on each side of the circular patch to produce wider impedance bandwidth with better return loss. The DMS is constructed using U-shaped slot etched on the feedline to provide band notch and remove WLAN band (5.1-5.8 GHz. A switch is employed in the DMS to control the created band notch. The measured results show that the proposed design exhibits a wide impedance bandwidth with controllable WLAN band rejection, realized peak gain of 4.85 dB and omnidirectional radiation pattern. Therefore, the proposed design is suitable for UWB applications.
Electrical properties and band structures of Pb1-x Snx Te alloys
International Nuclear Information System (INIS)
Ocio, Miguel
1972-01-01
Both p type alloys Pb 0.72 Sn 0.28 Te and Pb 0.53 Sn 0.47 Te have been studied in the present work. The main obtained results are the following: the materials have a two-valence band structure, the first band following non-parabolic Cohen's dispersion law; at low temperatures, carriers are scattered by ionized impurities; the Coulomb potentials being screened almost completely, impurities act like neutral centers. At room temperature, scattering by acoustic modes can explain lattice mobility behavior; reversing of the thermo-power, for samples with carrier densities of about 10 20 cm -3 , is possibly due to inter-band scattering between both valence bands; a very simple picture of the band parameters variations as a function of alloy fraction is suggested. (author) [fr
Precise fabrication of X-band accelerating structure
International Nuclear Information System (INIS)
Higo, T.; Sakai, H.; Higashi, Y.; Koike, S.; Takatomi, T.
1994-01-01
An accelerating structure with a/λ=0.16 is being fabricated to study a precise fabrication method. A frequency control of each cell better than 10 -4 level is required to realize a detuned structure. The present machining level is nearly 1 MHz/11.4 GHz in relative frequency error, which just satisfies the above requirement. To keep this machining precision, the diffusion bonding technique is found preferable to join the cells. Various diffusion conditions were tried. The frequency change can be less than 1 MHz/11.4 GHz and it can be controlled well better than that. (author)
Determination of conduction and valence band electronic structure ...
Indian Academy of Sciences (India)
insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps. Keywords. Photo-catalysis; high-resolution RIXS; electronic structure. 1. Introduction. Photocatalysis is an emerging field that offers poten- tial to address some of the energy and waste manage- ment challenges.
Band structure features of nonlinear optical yttrium aluminium borate crystal
Czech Academy of Sciences Publication Activity Database
Reshak, Ali H; Auluck, S.; Majchrowski, A.; Kityk, I. V.
2008-01-01
Roč. 10, č. 10 (2008), s. 1445-1448 ISSN 1293-2558 Institutional research plan: CEZ:AV0Z60870520 Keywords : Electronic structure * DFF * FPLAPW * LDA Subject RIV: BO - Biophysics Impact factor: 1.742, year: 2008
International Nuclear Information System (INIS)
Rubin, Yu.V.; Belous, L.F.
2012-01-01
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A). Modern quantum-mechanical methods and softwares allow one to perform ab initio calculations of the systems consisting of 150-200 atoms with enough large basis sets (for example, 6-31G * ). The aim of this work is to reveal the peculiarities of molecular and electronic structures, as well as the energy features of nanoparticles of nucleic acid components. We had carried out ab initio calculations of the molecular structure and interactions in the stacking dimer, trimer, and tetramer of nucleic base pairs and in the stacking (TpG)(ApC) dimer and (TpGpC) (ApCpG) trimer of nucleotides, which are small DNA fragments. The performed calculations of molecular structures of dimers and trimers of nucleotide pairs showed that the interplanar distance in the structures studied is equal to 3.2 A on average, and the helical angle in a trimer is approximately equal to 30 o : The distance between phosphor atoms in neighboring chains is 13.1 A. For dimers and trimers under study, we calculated the horizontal interaction energies. The analysis of interplanar distances and angles between nucleic bases and their pairs in the calculated short oligomers of nucleic acid base pairs (stacking dimer, trimer, and tetramer) has been carried out. Studies of interactions in the calculated short oligomers showed a considerable role of the cross interaction in the stabilization of the structures. The contribution of cross interactions to the horizontal interactions grows with the length of an oligomer. Nanoparticle components get electric charges in nanoparticles. Longwave low-intensity bands can appear in the electron spectra of nanoparticles.
Development and application of advanced methods for electronic structure calculations
DEFF Research Database (Denmark)
Schmidt, Per Simmendefeldt
ground state energies, is used to calculate accurate adsorption energies for a wide range of reactions. The results are in good agreement with experimental values, where available. Additionally, a database consisting of 200 highly accurate adsorption energies is constructed to benchmark the accuracy......This thesis relates to improvements and applications of beyond-DFT methods for electronic structure calculations that are applied in computational material science. The improvements are of both technical and principal character. The well-known GW approximation is optimized for accurate calculations...... of electronic excitations in two-dimensional materials by exploiting exact limits of the screened Coulomb potential. This approach reduces the computational time by an order of magnitude, enabling large scale applications. The GW method is further improved by including so-called vertex corrections. This turns...
Electronic structure and band alignment at an epitaxial spinel/perovskite heterojunction.
Qiao, Liang; Li, Wei; Xiao, Haiyan; Meyer, Harry M; Liang, Xuelei; Nguyen, N V; Weber, William J; Biegalski, Michael D
2014-08-27
The electronic properties of solid-solid interfaces play critical roles in a variety of technological applications. Recent advances of film epitaxy and characterization techniques have demonstrated a wealth of exotic phenomena at interfaces of oxide materials, which are critically dependent on the alignment of their energy bands across the interface. Here we report a combined photoemission and electrical investigation of the electronic structures across a prototypical spinel/perovskite heterojunction. Energy-level band alignment at an epitaxial Co3O4/SrTiO3(001) heterointerface indicates a chemically abrupt, type I heterojunction without detectable band bending at both the film and substrate. The unexpected band alignment for this typical p-type semiconductor on SrTiO3 is attributed to its intrinsic d-d interband excitation, which significantly narrows the fundamental band gap between the top of the valence band and the bottom of the conduction band. The formation of the type I heterojunction with a flat-band state results in a simultaneous confinement of both electrons and holes inside the Co3O4 layer, thus rendering the epitaxial Co3O4/SrTiO3(001) heterostructure to be a very promising material for high-efficiency luminescence and optoelectronic device applications.
Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations
International Nuclear Information System (INIS)
Blaha, P.
1983-10-01
It was the aim of this paper to describe the chemical bonding of TiC, TiN and TiO by means of energy bands and electron densities. Using the respective potentials we have calculated the bandstructure of a finer k-grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS wer partitioned into local partial contributions and the metal d DOS were further decomposed into tsub(2g) and esub(g) symmetry components in order to additionally characterize bonding. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localisation; around the metal site the deviation from spherical symmetry changes from esub(g) to tsub(2g). Electron density plots of characteristic band states allow to describe different types of bonding occurring in these systems. For TiC and TiN recent measurements of the electron densities exist for samples of TiCsub(0.94) and TiNsub(0.99), where defects cause static displacements of the Ti atoms. If this effect can be compensated by an atomic model one hopefully can extrapolate to stoichiometric composition. This procedure allows a comparison with structure factors derived from theoretical electron densities. The agreement for TiN is very good. For TiC the extrapolated data agree in terms of the deviations from spherical symmetry near the Ti site with the LAPW data, but the densities around both atoms are more localized than in theory. An explanation could be: a) the defects affect the electronic structure in TiCsub(0.94) with respect to TiCsub(1.0): b) the applied atomic model does not properly extrapolate to stoichiometry, because parameters of this model correlate or become unphysical. (Author)
Optical properties and band structure of atomically thin MoS2
Shan, Jie; Mak, Kin Fai; Lee, Changgu; Hone, James; Heinz, Tony
2010-03-01
Atomically thin layers of materials can be expected to exhibit distinct electronic structure and novel properties compared to their bulk counterparts. Layered compounds, for which stable atomically thin samples can be produced, are ideal candidates for such studies. Graphene, a monolayer slice of the graphite crystal, is an illustrative example of both the stability and of the interest and importance of such materials. Here we report a study of thin layers of MoS2, a hexagonal layered bulk semiconductor with an indirect band gap of 1.3 eV. MoS2 samples with layer thickness N down to a monolayer were obtained by mechanical exfoliation. We observed an enhancement of the luminescence quantum yield by more than a factor of 100 in monolayer MoS2 compared to the bulk material. The combination of absorption, photoluminescence, and photoconductivity measurements indicates that a transition to a direct-gap material occurs in the limit of the single MoS2 layer. This result is supported by an earlier first-principles calculation [J. Phys. Chem. C 2007, 111, 16192]. Further, by varying the thickness of the samples, we were able to probe the evolution of the electronic structure for N = 1 -- 6 layers.
International Nuclear Information System (INIS)
Dacal, Luis C O; Cantarero, A
2014-01-01
Most III–V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the Γ–point of the Brillouin zone (E 0 gap) has been recently measured, E 0 =0.46 eV at low temperature. The electronic gap at the A–point of the Brillouin zone (equivalent to the L–point in the zinc-blende structure, E 1 ) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke–Johnson exchange-correlation potential. Both the E 0 and E 1 gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given. (paper)
Dacal, Luis C. O.; Cantarero, A.
2014-03-01
Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the \\Gamma -point of the Brillouin zone ({{E}_{0}} gap) has been recently measured, {{E}_{0}}=0.46 eV at low temperature. The electronic gap at the A-point of the Brillouin zone (equivalent to the L-point in the zinc-blende structure, {{E}_{1}}) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke-Johnson exchange-correlation potential. Both the {{E}_{0}} and {{E}_{1}} gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given.
Band structure of a two-dimensional Dirac semimetal from cyclotron resonance
Shuvaev, A. M.; Dziom, V.; Mikhailov, N. N.; Kvon, Z. D.; Shao, Y.; Basov, D. N.; Pimenov, A.
2017-10-01
Knowing the band structure of materials is one of the prerequisites to understanding their properties. Therefore, angle-resolved photoemission spectroscopy (ARPES) has become a highly demanded experimental tool to investigate the band structure. However, especially in thin film materials with a layered structure and several capping layers, access to the electronic structure by ARPES is limited. Therefore, several alternative methods to obtain the required information have been suggested. Here we directly invert the results by cyclotron resonance experiments to obtain the band structure of a two-dimensional (2D) material. This procedure is applied to the mercury telluride quantum well with a critical thickness which is characterized by a 2D electron gas with linear dispersion relations. The Dirac-like band structure in this material could be mapped both on the electron and on the hole side of the band diagram. In this material, purely linear dispersion of the holelike carriers is in contrast to detectable quadratic corrections for the electrons.
Band structure properties of (BGa)P semiconductors for lattice matched integration on (001) silicon
Energy Technology Data Exchange (ETDEWEB)
Hossain, Nadir; Sweeney, Stephen [Advanced Technology Institute and Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); Hosea, Jeff [Advanced Technology Institute and Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH, UK and Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Liebich, Sven; Zimprich, Martin; Volz, Kerstin; Stolz, Wolfgang [Material Sciences Center and Faculty of Physics, Philipps-University, 35032 Marburg (Germany); Kunert, Bernerdette [NAsP III/V GmbH, Am Knechtacker 19, 35041 Marburg (Germany)
2013-12-04
We report the band structure properties of (BGa)P layers grown on silicon substrate using metal-organic vapour-phase epitaxy. Using surface photo-voltage spectroscopy we find that both the direct and indirect band gaps of (BGa)P alloys (strained and unstrained) decrease with Boron content. Our experimental results suggest that the band gap of (BGa)P layers up to 6% Boron is large and suitable to be used as cladding and contact layers in GaP-based quantum well heterostructures on silicon substrates.
Inverse boundary element calculations based on structural modes
DEFF Research Database (Denmark)
Juhl, Peter Møller
2007-01-01
The inverse problem of calculating the flexural velocity of a radiating structure of a general shape from measurements in the field is often solved by combining a Boundary Element Method with the Singular Value Decomposition and a regularization technique. In their standard form these methods solve...... for the unknown normal velocities of the structure at the relatively large number of nodes in the numerical model. Efficiently the regularization technique smoothes the solution spatially, since a fast spatial variation is associated with high index singular values, which is filtered out or damped...... in the regularization. Hence, the effective number of degrees of freedom in the model is often much lower than the number of nodes in the model. The present paper deals with an alternative formulation possible for the subset of radiation problems in which a (structural) modal expansion is known for the structure...
Thick-Restart Lanczos Method for Electronic Structure Calculations
International Nuclear Information System (INIS)
Simon, Horst D.; Wang, L.-W.; Wu, Kesheng
1999-01-01
This paper describes two recent innovations related to the classic Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-self-consistent electronic structure calculations
Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures
DEFF Research Database (Denmark)
Pandey, Mohnish; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer
2016-01-01
We explore the possibility of modulating the electronic band edges of the transition metal dichalcogenides (TMD) via alloying of different semiconductors within the same group (intra-group alloying). The stability of the ordered alloys is assessed from the calculated mixing enthalpy which is found...
Band structure analysis of (1 × 2)-H/Pd(110)-pr
Shuttleworth, I. G.
2013-09-01
A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1 × 2)-H/Pd(110)-pr system. The analysis has revealed symmetry-dependent Pd 4d band splitting due to H ligand effects; ensemble effects due to the (1 × 2) Pd reconstruction are shown to be relatively minor.
Analysis of photonic band-gap structures in stratified medium
DEFF Research Database (Denmark)
Tong, Ming-Sze; Yinchao, Chen; Lu, Yilong
2005-01-01
in solving the Maxwell's equations numerically. It expands the temporal derivatives using the finite differences, while it adopts the Fourier transform (FT) properties to expand the spatial derivatives in Maxwell's equations. In addition, the method makes use of the chain-rule property in calculus together...... in electromagnetic and microwave applications once the Maxwell's equations are appropriately modeled. Originality/value - The method validates its values and properties through extensive studies on regular and defective 1D PBG structures in stratified medium, and it can be further extended to solving more...
Band structure and phonon properties of lithium fluoride at high pressure
Energy Technology Data Exchange (ETDEWEB)
Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar 382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)
2016-05-23
High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.
Band structure and phonon properties of lithium fluoride at high pressure
International Nuclear Information System (INIS)
Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.
2016-01-01
High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.
Polarization-dependent diffraction in all-dielectric, twisted-band structures
Energy Technology Data Exchange (ETDEWEB)
Kardaś, Tomasz M.; Jagodnicka, Anna; Wasylczyk, Piotr, E-mail: pwasylcz@fuw.edu.pl [Photonic Nanostructure Facility, Institute of Experimental Physics, Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warszawa (Poland)
2015-11-23
We propose a concept for light polarization management: polarization-dependent diffraction in all-dielectric microstructures. Numerical simulations of light propagation show that with an appropriately configured array of twisted bands, such structures may exhibit zero birefringence and at the same time diffract two circular polarizations with different efficiencies. Non-birefringent structures as thin as 3 μm have a significant difference in diffraction efficiency for left- and right-hand circular polarizations. We identify the structural parameters of such twisted-band matrices for optimum performance as circular polarizers.
Analysis of photonic band-gap (PBG) structures using the FDTD method
DEFF Research Database (Denmark)
Tong, M.S.; Cheng, M.; Lu, Y.L.
2004-01-01
In this paper, a number of photonic band-gap (PBG) structures, which are formed by periodic circuit elements printed oil transmission-line circuits, are studied by using a well-known numerical method, the finite-difference time-domain (FDTD) method. The results validate the band-stop filter...... behavior of these structures, and the computed results generally match well with ones published in the literature. It is also found that the FDTD method is a robust, versatile, and powerful numerical technique to perform such numerical studies. The proposed PBG filter structures may be applied in microwave...
A ppM-focused klystron at X-band with a travelling-wave output structure
International Nuclear Information System (INIS)
Eppley, K.R.
1994-10-01
We have developed algorithms for designing disk-loaded travelling-wave output structures for X-band klystrons to be used in the SLAC NLC. We use either a four- or five-cell structure in a π/2 mode. The disk radii are tapered to produce an approximately constant gradient. The matching calculation is not performed on the tapered structure, but rather on a coupler whose input and output cells are the same as the final cell of the tapered structure, and whose interior cells are the same as the penultimate cell in the tapered structure. 2-D calculations using CONDOR model the waveguide as a radial transmission line of adjustable impedance. 3-D calculations with MAFIA model the actual rectangular waveguide and coupling slot. A good match is obtained by adjusting the impedance of the final cell. In 3D, this requires varying both the radius of the cell and the width of the aperture. When the output cell with the best match is inserted in the tapered structure, we obtain excellent cold-test agreement between the 2-D and 3-D models. We use hot-test simulations with CONDOR to design a structure with maximum efficiency and minimum surface fields. We have designed circuits at 11.424 GHz for different perveances. At 440 kV, microperveance 1.2, we calculated 81 MW, 53 percent efficiency, with peak surface field 76 MV/m. A microperveance 0.6 design was done using a ppM stack for focusing. At 470 kV, 193 amps, we calculated 58.7 MW, 64.7 percent efficiency, peak surface field 62.3 MV/m. At 500 kV, 212 amps, we calculated 67.1 MW, 63.3 percent efficiency, peak surface field 66.0 MV/m
Czech Academy of Sciences Publication Activity Database
Markoš, P.; Kuzmiak, Vladimír
2016-01-01
Roč. 94, č. 3 (2016), č. článku 033845. ISSN 2469-9926 R&D Projects: GA MŠk(CZ) LD14028 Institutional support: RVO:67985882 Keywords : Crystal structure * Photonic crystals * Two-dimensional arrays Subject RIV: BH - Optics, Masers, Lasers Impact factor: 2.925, year: 2016
Phononic band gaps and vibrations in one- and two-dimensional mass-spring structures
DEFF Research Database (Denmark)
Jensen, Jakob Søndergaard
2003-01-01
The vibrational response of finite periodic lattice structures subjected to periodic loading is investigated. Special attention is devoted to the response in frequency ranges with gaps in the band structure for the corresponding infinite periodic lattice. The effects of boundaries, viscous dampin...
Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.
2018-01-01
In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.
International Nuclear Information System (INIS)
Hua Manyu; Li Yimin; Long Chunguang; Li Xia
2012-01-01
The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.
Plane-wave electronic structure calculations on a parallel supercomputer
International Nuclear Information System (INIS)
Nelson, J.S.; Plimpton, S.J.; Sears, M.P.
1993-01-01
The development of iterative solutions of Schrodinger's equation in a plane-wave (pw) basis over the last several years has coincided with great advances in the computational power available for performing the calculations. These dual developments have enabled many new and interesting condensed matter phenomena to be studied from a first-principles approach. The authors present a detailed description of the implementation on a parallel supercomputer (hypercube) of the first-order equation-of-motion solution to Schrodinger's equation, using plane-wave basis functions and ab initio separable pseudopotentials. By distributing the plane-waves across the processors of the hypercube many of the computations can be performed in parallel, resulting in decreases in the overall computation time relative to conventional vector supercomputers. This partitioning also provides ample memory for large Fast Fourier Transform (FFT) meshes and the storage of plane-wave coefficients for many hundreds of energy bands. The usefulness of the parallel techniques is demonstrated by benchmark timings for both the FFT's and iterations of the self-consistent solution of Schrodinger's equation for different sized Si unit cells of up to 512 atoms
Hybrid density functional theory study of Cu(In1−xGaxSe2 band structure for solar cell application
Directory of Open Access Journals (Sweden)
Xu-Dong Chen
2014-08-01
Full Text Available Cu(In1−xGaxSe2 (CIGS alloy based thin film photovoltaic solar cells have attracted more and more attention due to its large optical absorption coefficient, long term stability, low cost and high efficiency. However, the previous theoretical investigation of this material with first principle calculation cannot fulfill the requirement of experimental development, especially the accurate description of band structure and density of states. In this work, we use first principle calculation based on hybrid density functional theory to investigate the feature of CIGS, with B3LYP applied in the CuIn1−xGaxSe2 stimulation of the band structure and density of states. We report the simulation of the lattice parameter, band gap and chemical composition. The band gaps of CuGaSe2, CuIn0.25Ga0.75Se2, CuIn0.5Ga0.5Se2, CuIn0.75Ga0.25Se2 and CuInSe2 are obtained as 1.568 eV, 1.445 eV, 1.416 eV, 1.275 eV and 1.205 eV according to our calculation, which agree well with the available experimental values. The band structure of CIGS is also in accordance with the current theory.
Higher‐order mode absorption measurement of X-band choke-mode cavities in a radial line structure
Energy Technology Data Exchange (ETDEWEB)
Zha, Hao [Department of Engineering Physics, Tsinghua University, Beijing CN-100086 (China); Key Laboratory of Particle and Radiation Imaging, Tsinghua University, Ministry of Education, Beijing (China); The European Organization for Nuclear Research, Geneva CH-1211 (Switzerland); Shi, Jiaru, E-mail: shij@mail.tsinghua.edu.cn [Department of Engineering Physics, Tsinghua University, Beijing CN-100086 (China); Key Laboratory of Particle and Radiation Imaging, Tsinghua University, Ministry of Education, Beijing (China); The European Organization for Nuclear Research, Geneva CH-1211 (Switzerland); Wu, Xiaowei; Chen, Huaibi [Department of Engineering Physics, Tsinghua University, Beijing CN-100086 (China); Key Laboratory of Particle and Radiation Imaging, Tsinghua University, Ministry of Education, Beijing (China)
2016-04-01
An experiment is presented to study the higher-order mode (HOM) suppression of X-band choke-mode structures with a vector network analyzer (VNA). Specific radial line disks were built to test the reflection from the corresponding damping load and different choke geometries. The mismatch between the radial lines and the VNA was calibrated through a special multi-short-load calibration method. The measured reflections of different choke geometries showed good agreement with the theoretical calculations and verified the HOM absorption feature of each geometric design.
Higher-order mode absorption measurement of X-band choke-mode cavities in a radial line structure
Zha, Hao; Shi, Jiaru; Wu, Xiaowei; Chen, Huaibi
2016-04-01
An experiment is presented to study the higher-order mode (HOM) suppression of X-band choke-mode structures with a vector network analyzer (VNA). Specific radial line disks were built to test the reflection from the corresponding damping load and different choke geometries. The mismatch between the radial lines and the VNA was calibrated through a special multi-short-load calibration method. The measured reflections of different choke geometries showed good agreement with the theoretical calculations and verified the HOM absorption feature of each geometric design.
Effects of weak nonlinearity on dispersion relations and frequency band-gaps of periodic structures
DEFF Research Database (Denmark)
Sorokin, Vladislav; Thomsen, Jon Juel
2015-01-01
The analysis of the behaviour of linear periodic structures can be traced back over 300 years, to Sir Isaac Newton, and still attracts much attention. An essential feature of periodic struc-tures is the presence of frequency band-gaps, i.e. frequency ranges in which waves cannot propagate....... Determination of band-gaps and the corresponding attenuation levels is an im-portant practical problem. Most existing analytical methods in the field are based on Floquet theory; e.g. this holds for the classical Hill’s method of infinite determinants, and the method of space-harmonics. However, application....... The present work deals with analytically predicting dynamic responses for nonlinear continuous elastic periodic structures. Specifically, the effects of weak nonlinearity on the dispersion re-lation and frequency band-gaps of a periodic Bernoulli-Euler beam performing bending os-cillations are analyzed...
Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu
2018-04-01
The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.
International Nuclear Information System (INIS)
Tapilin, V.M.
1982-01-01
A scheme of calculation of the electronic structure of a solid state surface and chemisorbed molecules is discussed. The method of the Green's function and MO LCAO approximation are used which permits to perform calculations, taking into account the whole crystal but not its fragment only, with the accuracy adopted by quantum chemistry. Results of model calculations are presented: chemisorption of hydrogen-like atom on the (100) face of the one-band crystal model and dispersion curves for the density of states of nickel (100) face. (Auth.)
Barkissy, Driss; Nafidi, Abdelhakim; Boutramine, Abderrazak; Benchtaber, Nassima; Khalal, Ali; El Gouti, Thami
2017-01-01
We report here the theoretical calculations of band structures E( d 1), E( k z , k p ) and effective mass along the growth axis and in the plane of GaAs/Al x Ga1- x As superlattices, in the envelope function formalism. The effect of valence band offset, well thickness and temperature on the band structures, has been also studied. Our results show that a transition from indirect to direct band gap in (GaAs) m /(AlAs)4 takes place between m = 5 and 6 monolayers at room temperature. Samples (GaAs)9/(AlAs)4 and GaAs( d 1 = 10 nm)/Al0.15Ga0.85As( d 2 = 15 nm) have a direct band gap of 1.747 eV at room temperature and 1.546 eV at T = 30 mK, respectively. Their corresponding cutoff wavelengths are located in the near infrared region. We have interpreted the photoluminescence measurements of Ledentsov et al. in GaAs( d 1 = 2.52 nm)/AlAs ( d 1 = 1.16 nm) and the oscillations in the magnetoresistance observed by Kawamura et al. in GaAs/Al0.15Ga0.85As superlattice. In the later, the existence of discrete quantized levels along the growth direction z indicates extremely low interactions between adjacent wells leading to the use in parallel transport. The position of Fermi level predicts that this sample exhibits n-type conductivity. These results were compared and discussed with the available data in the literature and can be used as a guide for the design of infrared nanostructured detectors.
Band structure and optical properties of highly anisotropic LiBa2[B10O16(OH)3] decaborate crystal
International Nuclear Information System (INIS)
Smok, P.; Kityk, I.V.; Berdowski, J.
2003-01-01
The band structure (BS), charge density distribution and linear-optical properties of the anisotropic crystal LiBa 2 [B 10 O 16 (OH) 3 ] (LBBOH) are calculated using a self-consistent norm-conserving pseudopotential method within the framework of the local-density approximation theory. A high anisotropy of the band energy gap (4.22 eV for the E parallel b, 4.46 eV for the E parallel c) and giant birefringence (up to 0.20) are found. Comparison of the theoretically calculated and the experimentally measured polarised spectra of the imaginary part of the dielectric susceptibility ε 2 shows a good agreement. The anisotropy of the charge density distribution, BS dispersion and of the optical spectra originate from anisotropy between the 2p z B-2p z O and 2p y,x B-2p y,y O bonding orbitals. The observed anisotropy in the LBBOH is principally different from that of β-BaB 2 O 4 (BBO) single crystals. In the LBBOH single crystals the anisotropy of optical and charge density distribution is caused by different projection of the orbitals originating from particular borate clusters on the particular crystallographic axes, contrary to the BBO, where the anisotropy is caused prevailingly by a different local site symmetry of oxygen within the borate planes. The observed anisotropy is analysed in terms of the band energy dispersion and space charge density distribution
Liu, Zhe; Jiang, Liwei; Zheng, Yisong
2016-07-13
By means of a numerical diagonalization approach, we calculate the electronic structure of a three-dimensional topological insulator (3DTI) quantum wire (QW) in the presence of a magnetic field. The QW can be viewed as a 3DTI film with lateral surfaces, when its rectangular cross section has a large aspect ratio. Our calculation indicates that nonchiral edge states emerge because of the confined states at the lateral surfaces. These states completely cover the valence band region among the Landau levels, which reasonably account for the absence of the [Formula: see text] quantum Hall effect in the relevant experimental works. In an ultrathin 3DTI film, inversion between the electron-type and hole-type bands occurs, which leads to the so-called pseudo-spin Hall effect. In a 3DTI QW with a square cross section, a tilting magnetic field can establish well-defined Landau levels in all four surfaces. In such a case, the quantum Hall edge states are localized at the square corners, characterized by the linearly crossing one-dimensional band profile. And they can be shifted between the adjacent corners by simply rotating the magnetic field.
Sethi, Riti; Ahmad, Shabir; Aziz, Anver; Siddiqui, Azher Majid
2015-08-01
Tin oxide (SnO) thin films were synthesized using thermal evaporation technique. Ultra pure metallic tin was deposited on glass substrates using thermal evaporator under high vacuum. The thickness of the tin deposited films was kept at 100nm. Subsequently, the as-deposited tin films were annealed under oxygen environment for a period of 3hrs to obtain tin oxide films. To analyse the suitability of the synthesized tin oxide films as a wide band gap semiconductor, various properties were studied. Structural parameters were studied using XRD and SEM-EDX. The optical properties were studied using UV-Vis Spectrophotometry and the electrical parameters were calculated using the Hall-setup. XRD and SEM confirmed the formation of SnO phase. Uniform texture of the film can be seen through the SEM images. Presence of traces of unoxidised Sn has also been confirmed through the XRD spectra. The band gap calculated was around 3.6eV and the optical transparency around 50%. The higher value of band gap and lower value of optical transparency can be attributed to the presence of unoxidised Sn. The values of resistivity and mobility as measured by the Hall setup were 78Ωcm and 2.92cm2/Vs respectively. The reasonable optical and electrical parameters make SnO a suitable candidate for optoelectronic and electronic device applications.
Energy Technology Data Exchange (ETDEWEB)
Sethi, Riti; Ahmad, Shabir; Aziz, Anver; Siddiqui, Azher Majid, E-mail: amsiddiqui@jmi.ac.in [Department of Physics, Jamia Millia Islamia, New Delhi-110025 (India)
2015-08-28
Tin oxide (SnO) thin films were synthesized using thermal evaporation technique. Ultra pure metallic tin was deposited on glass substrates using thermal evaporator under high vacuum. The thickness of the tin deposited films was kept at 100nm. Subsequently, the as-deposited tin films were annealed under oxygen environment for a period of 3hrs to obtain tin oxide films. To analyse the suitability of the synthesized tin oxide films as a wide band gap semiconductor, various properties were studied. Structural parameters were studied using XRD and SEM-EDX. The optical properties were studied using UV-Vis Spectrophotometry and the electrical parameters were calculated using the Hall-setup. XRD and SEM confirmed the formation of SnO phase. Uniform texture of the film can be seen through the SEM images. Presence of traces of unoxidised Sn has also been confirmed through the XRD spectra. The band gap calculated was around 3.6eV and the optical transparency around 50%. The higher value of band gap and lower value of optical transparency can be attributed to the presence of unoxidised Sn. The values of resistivity and mobility as measured by the Hall setup were 78Ωcm and 2.92cm{sup 2}/Vs respectively. The reasonable optical and electrical parameters make SnO a suitable candidate for optoelectronic and electronic device applications.
Kim, Kwangmoo; Stroud, David
2014-03-01
We have calculated the photonic band structures of metallic inverse opals and of periodic linear chains of spherical pores in a metallic host, below a plasma frequency ωp. In both cases, we use a tight-binding approximation, assuming a Drude dielectric function for the metallic component, but without making the quasistatic approximation. The tight-binding modes are linear combinations of the single-cavity transverse magnetic (TM) modes. For the inverse-opal structures, the lowest modes are analogous to those constructed from the three degenerate atomic p-states in fcc crystals. For the linear chains, in the limit of small spheres compared to a wavelength, the results bear some qualitative resemblance to the dispersion relation for metal spheres in an insulating host, as calculated by Brongersma et al. [Phys. Rev. B 62, R16356 (2000)]. Because the electromagnetic fields of these modes decay exponentially in the metal, there are no radiative losses, in contrast to the case of arrays of metallic spheres in air. We suggest that this tight-binding approach to photonic band structures of such metallic inverse materials may be a useful approach for studying photonic crystals containing metallic components. This work was supported by KIAS, by NSF-MRSEC at OSU (DMR-0820414), and by DOE Grant No. DE-FG02-07ER46424. Computing resources were provided by OSC and by Abacus at KIAS.
First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7
Huang, Jin-Dou; Zhang, Zhenyi; Lin, Feng; Dong, Bin
2017-12-01
We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in Fe x Bi2-x Ti2O7 and spin-up impurity levels in Fe x Bi2Ti2-x O7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in Fe x Bi2-x Ti2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in Fe x Bi2Ti2-x O7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.
Calculation of hadronic part of photon structure function in QCD
International Nuclear Information System (INIS)
Gorskij, A.S.; Ioffe, B.L.; Oganesyan, A.G.; Khodzhamiryan, A.Yu.
1989-01-01
The photon structure function in QCD in the intermediate region of the Bjorken variable 0.2 2 /2pq, where q 2 is the hard photon virtuality, p is the soft photon momentum) is calculated. It is shown that without introduction of fitting parameters the experimental data can be described in the range 3GeV 2 ≤Q 2 2 /Q 2 =-q 2 /not taking account for the leading logarithmic corrections. It is demonstrated that the corrections proportional to μ ν 2 > to the hard photon scattering amplitude on the longitudinal soft photon and to the Callan-Gross relation vanish. 16 refs.; 6 figs
Design and structural calculation of nuclear power plant mechanical components
International Nuclear Information System (INIS)
Amaral, J.A.R. do
1986-01-01
The mechanical components of a nuclear power plant must show high quality and safety due to the presence of radioactivity. Besides the perfect functioning during the rigid operating conditions, some postulated loadings are foreseen, like earthquake and loss of coolant accidents, which must be also considered in the design. In this paper, it is intended to describe the design and structural calculations concept and development, the interactions with the piping and civil designs, as well as their influences in the licensing process with the authorities. (Author) [pt
Coupling structure calculations for ion cyclotron heating of Tore Supra
International Nuclear Information System (INIS)
Bannelier, P.
1986-12-01
Two structures are studied: antennas and waveguides. After some recalls on transmission lines with losses, the theory is applied to antennas with inner adaptation: the problem is to calculate the impedance necessary for complete adaptation of antenna to the power line and the generator. The Faraday screen role is detailed and studied: the per-unit length loss resistance due to ohmic losses in the screen which lower the plasma-coupled maximum power. Waveguide coupling theory is also presented. Coupling between wave guide and plasma is evaluated [fr
Comparison of optimization methods for electronic-structure calculations
International Nuclear Information System (INIS)
Garner, J.; Das, S.G.; Min, B.I.; Woodward, C.; Benedek, R.
1989-01-01
The performance of several local-optimization methods for calculating electronic structure is compared. The fictitious first-order equation of motion proposed by Williams and Soler is integrated numerically by three procedures: simple finite-difference integration, approximate analytical integration (the Williams-Soler algorithm), and the Born perturbation series. These techniques are applied to a model problem for which exact solutions are known, the Mathieu equation. The Williams-Soler algorithm and the second Born approximation converge equally rapidly, but the former involves considerably less computational effort and gives a more accurate converged solution. Application of the method of conjugate gradients to the Mathieu equation is discussed
First-principles calculation on dilute magnetic alloys in zinc blend crystal structure
International Nuclear Information System (INIS)
Ullah, Hamid; Inayat, Kalsoom; Khan, S.A; Mohammad, S.; Ali, A.; Alahmed, Z.A.; Reshak, A.H.
2015-01-01
Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga 1−x Mn x X (X=P, As) compounds reveal that Ga 0.75 Mn 0.25 P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga 0.75 Mn 0.25 As and Ga 0.5 Mn 0.5 As and tune Ga 0.25 Mn 0.75 As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga 0.75 Mn 0.25 P, Ga 0.75 Mn 0.25 As and Ga 0.5 Mn 0.5 As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices
First-principles calculation on dilute magnetic alloys in zinc blend crystal structure
Energy Technology Data Exchange (ETDEWEB)
Ullah, Hamid, E-mail: hamidullah@yahoo.com [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Inayat, Kalsoom [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Khan, S.A; Mohammad, S. [Department of Physics, Materials Modeling Laboratory, Hazara University, Mansehra 21300 (Pakistan); Ali, A. [Department of Advanced Materials Science & Engineering, Hanseo University, Seosan-si, Chungnam-do 356-706 (Korea, Republic of); Alahmed, Z.A. [Department of Physics and Astronomy, King Saud University, Riyadh 11451 (Saudi Arabia); Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)
2015-07-01
Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga{sub 1−x}Mn{sub x}X (X=P, As) compounds reveal that Ga{sub 0.75}Mn{sub 0.25}P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As and tune Ga{sub 0.25}Mn{sub 0.75}As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga{sub 0.75}Mn{sub 0.25}P, Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices.
Electronic structure of cubic ScF3 from first-principles calculations
International Nuclear Information System (INIS)
Bocharov, D.; Piskunov, S.; Kuz'min, A.; Purans, J.; Zhguns, P.
2016-01-01
The ground state properties of cubic scandium trifluoride (ScF 3 ) perovskite were studied using first-principles calculations. The electronic structure of ScF 3 was determined by linear combination of atomic orbital (LCAO) and plane wave projector augmented-wave (PAW) methods using modified hybrid exchange-correlation functionals within the density functional theory (DFT). The comprehensive comparison of the results obtained by two methods is presented. Both methods allowed us to reproduce the lattice constant found experimentally in ScF 3 at low temperatures and to predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1s x-ray absorption spectra.
A new program for calculating matrix elements in atomic structure
International Nuclear Information System (INIS)
The solution of many problems concerning the electronic structure of atoms requires the evaluation of the matrix elements of the Hamiltonian operator, including the electrostatic interaction. These matrix elements may be expressed as weighted sums of radial integrals. The program we describe in this paper evaluates the coefficients of the Slater integrals and, if these are given, computes all the matrix elements for a given set of configurations. This program has nearly the same purposes as Hibbert's program and is also based on the Racach techniques. The main difference between this algorithm and the cited one is the method used to calculate the recoupling coefficients. While Hibbert's programs use Burke's algorithm to calculate these coefficients, in our program they are computed using the graphical techniques developed by Jucys et al. According to this method, that we describe in another paper the formulae needed to calculate the recoupling coefficients are previously derived and simplified (as a first step of the program). The use of this method may considerably reduce the running time, specially in the case of large configuration interaction matrices. (orig.)
The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique
Energy Technology Data Exchange (ETDEWEB)
Sutherland, Kevin Jerome [Iowa State Univ., Ames, IA (United States)
2001-01-01
Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.
A Compact Quad-Band Bandpass Filter Based on Defected Microstrip Structure
Chen, Lei; Li, Xiao Yan; Wei, Feng
2017-07-01
A compact quad-band band-pass filter (BPF) based on stub loaded resonators (SLRs) with defected microstrip structure (DMS) is analyzed and designed in this paper. The proposed resonator is created by embedding DMS into the SLR and can achieve four narrow passbands. By employing the pseudointerdigital coupling structure between the two resonators, transmission zeros among each passband are generated to improve the passband selectivity and a high isolation is achieved. In order to validate its practicability, a prototype of a quad-band BPF centred at 1.57, 2.5, 4.3 and 5.2 GHz is designed and fabricated. The proposed filter is more compact due to the slow-wave characteristic of DMS. The simulated and measured results are in good agreement with each other. In addition, the DMS idea can be extended to the design of other microstrip passive devices.
Estimation of photonic band gap in the hollow core cylindrical multilayer structure
Chourasia, Ritesh Kumar; Singh, Vivek
2018-04-01
The propagation characteristic of two hollow core cylindrical multilayer structures having high and low refractive index contrast of cladding regions have been studied and compared at two design wavelengths i.e. 1550 nm and 632.8 nm. With the help of transfer matrix method a relation between the incoming light wave and outgoing light wave has been developed using the boundary matching technique. In high refractive index contrast, small numbers of layers are sufficient to provide perfect band gap in both design wavelengths. The spectral position and width of band gap is highly depending on the optical path of incident light in all considered cases. For sensing application, the sensitivity of waveguide can be obtained either by monitoring the width of photonic band gap or by monitoring the spectral shift of photonic band gap. Change in the width of photonic band gap with the core refractive index is larger in high refractive index contrast of cladding materials. However, in the case of monitoring the spectral shift of band gap, the obtained sensitivity is large for low refractive index contrast of cladding materials and further it increases with increase of design wavelength.
Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data
Energy Technology Data Exchange (ETDEWEB)
Zourari, K.; Peppa, V.; Papagiannis, P., E-mail: ppapagi@phys.uoa.gr [Medical Physics Laboratory, Medical School, University of Athens, 75 Mikras Asias, 11527 Athens (Greece); Ballester, Facundo [Department of Atomic, Molecular and Nuclear Physics, University of Valencia, Burjassot 46100 (Spain); Siebert, Frank-André [Clinic of Radiotherapy, University Hospital of Schleswig-Holstein, Campus Kiel 24105 (Germany)
2014-04-15
: The data of this work allow for the accurate calculation of structural shielding thickness, taking into account the spectral variation with shield thickness, and broad beam conditions, in a realistic geometry. The simplicity of calculations also obviates the need for the use of crude transmission data estimates such as the half and tenth value layer indices. Although this study was primarily designed for brachytherapy, results might also be useful for radiology and nuclear medicine facility design, provided broad beam conditions apply.
Energy Technology Data Exchange (ETDEWEB)
Ekpunobi, A.J. [Department of Physics and Industrial Physics, Nnamdi Azikiwe University, P.M.B. 5025, Awka, Anambra State (Nigeria)
2005-02-25
A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/Hg {sub x}Cd{sub 1-x}Te interface in the s{sup 2}p{sup 2} configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point.
A class of monolayer metal halogenides MX{sub 2}: Electronic structures and band alignments
Energy Technology Data Exchange (ETDEWEB)
Lu, Feng; Wang, Weichao; Luo, Xiaoguang; Cheng, Yahui; Dong, Hong; Liu, Hui; Wang, Wei-Hua, E-mail: whwangnk@nankai.edu.cn [Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071 (China); Xie, Xinjian [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)
2016-03-28
With systematic first principles calculations, a class of monolayer metal halogenides MX{sub 2} (M = Mg, Ca, Zn, Cd, Ge, Pb; M = Cl, Br, I) has been proposed. Our study indicates that these monolayer materials are semiconductors with the band gaps ranging from 2.03 eV of ZnI{sub 2} to 6.08 eV of MgCl{sub 2}. Overall, the band gap increases with the increase of the electronegativity of the X atom or the atomic number of the metal M. Meanwhile, the band gaps of monolayer MgX{sub 2} (X = Cl, Br) are direct while those of other monolayers are indirect. Based on the band edge curvatures, the derived electron (m{sub e}) and hole (m{sub h}) effective masses of MX{sub 2} monolayers are close to their corresponding bulk values except that the m{sub e} of CdI{sub 2} is three times larger and the m{sub h} for PbI{sub 2} is twice larger. Finally, the band alignments of all the studied MX{sub 2} monolayers are provided using the vacuum level as energy reference. These theoretical results may not only introduce the monolayer metal halogenides family MX{sub 2} into the emerging two-dimensional materials, but also provide insights into the applications of MX{sub 2} in future electronic, visible and ultraviolet optoelectronic devices.
International Nuclear Information System (INIS)
Nomura, Kenji; Ohta, Hiromichi; Hirano, Masahiro; Kamiya, Toshio; Uruga, Tomoya; Hosono, Hideo
2007-01-01
Ionic amorphous oxide semiconductors (IAOSs) are new materials for flexible thin film transistors that exhibit field-effect mobilities of ∼10 cm 2 V -1 s -1 [K. Nomura et al., Nature 488, 432 (2004)]. The local coordination structure in an IAOS, In-Ga-Zn-O (a-IGZO), was examined using extended x-ray absorption fine structure analysis combined with ab initio calculations. The short-range ordering and coordination structures in a-IGZO are similar to those in the corresponding crystalline phase, InGaZnO 4 , and edge-sharing structures consisting of In-O polyhedra remain in the amorphous structure. The In 3+ 5s orbitals form an extended state with a band effective mass of ∼0.2m e at the conduction band bottom
Optical properties and band structure of ZnP{sub 2}-D{sub 4}{sup 8}
Energy Technology Data Exchange (ETDEWEB)
Stamov, I.G. [T.G. Shevchenko State University of Pridnestrovie, 25 Oktyabrya street 107, 3300 Tiraspol, Republic of Moldova (Moldova, Republic of); Syrbu, N.N., E-mail: sirbunn@yahoo.com [Technical University of Moldova, 168 Stefan cel Mare Avenue, 2004 Chisinau, Republic of Moldova (Moldova, Republic of); Zalamai, V.V. [Institute of Applied Physics, Academy of Sciences of Moldova, 5 Academy Street, 2028 Chisinau, Republic of Moldova (Moldova, Republic of)
2014-05-01
The emission lines of bound and free excitons and their phonon replicas were observed in the luminescence spectra of ZnP{sub 2}-D{sub 4}{sup 8} crystals doped with Mn, Sn, Cd and Sb measured at 10 K. The emission lines are described by the model of axial center levels. Models of the bands of the bound excitons with different axial centers (Mn, Sn, Cd and Sb) are presented. It was observed that the indirect transitions in the excitonic bands were nonpolarized and that the direct transitions were polarized. The minimal direct energy gaps in the polarization E∥c are due to the allowed Γ{sub 1}→Γ{sub 1} transitions, and the gaps in the polarization E⊥c are due to the Γ{sub 2}→Γ{sub 1} transitions. The temperature shift coefficient of the bands gaps differs for different polarizations in the temperature interval from 2 to 10 K (ΔE/ΔT=3.5 meV/K and 1 meV/K for E∥c and E⊥c, respectively). The optical constants n, k, ε{sub 1}, ε{sub 2,}d{sup 2}ε{sub 1}/dE{sup 2} and d{sup 2}ε{sub 2}/dE{sup 2} were calculated for the energy interval 1.5–10 eV using the Kramers-Kronig analysis of measured reflection spectra. The features observed in these spectra were interpreted using two types theoretical calculations of band structure as optical transitions.
Directory of Open Access Journals (Sweden)
Hao Liu
2013-01-01
Full Text Available A modified electromagnetic-bandgap (M-EBG structure and its application to planar monopole ultra-wideband (UWB antenna are presented. The proposed M-EBG which comprises two strip patch and an edge-located via can perform dual notched bands. By properly designing and placing strip patch near the feedline, the proposed M-EBG not only possesses a simple structure and compact size but also exhibits good band rejection. Moreover, it is easy to tune the dual notched bands by altering the dimensions of the M-EBG. A demonstration antenna with dual band-notched characteristics is designed and fabricated to validate the proposed method. The results show that the proposed antenna can satisfy the requirements of VSWR < 2 over UWB 3.1–10.6 GHz, except for the rejected bands of the world interoperability for microwave access (WiMAX and the wireless local area network (WLAN at 3.5 GHz and 5.5 GHz, respectively.
Liu, Hao; Xu, Ziqiang
2013-01-01
A modified electromagnetic-bandgap (M-EBG) structure and its application to planar monopole ultra-wideband (UWB) antenna are presented. The proposed M-EBG which comprises two strip patch and an edge-located via can perform dual notched bands. By properly designing and placing strip patch near the feedline, the proposed M-EBG not only possesses a simple structure and compact size but also exhibits good band rejection. Moreover, it is easy to tune the dual notched bands by altering the dimensions of the M-EBG. A demonstration antenna with dual band-notched characteristics is designed and fabricated to validate the proposed method. The results show that the proposed antenna can satisfy the requirements of VSWR UWB 3.1-10.6 GHz, except for the rejected bands of the world interoperability for microwave access (WiMAX) and the wireless local area network (WLAN) at 3.5 GHz and 5.5 GHz, respectively.
Band structure analysis of an analytically solvable Hill equation with continuous potential
Morozov, G. V.; Sprung, D. W. L.
2015-03-01
This paper concerns analytically solvable cases of Hill’s equation containing a continuously differentiable periodic potential. We outline a procedure for constructing the Floquet-Bloch fundamental system, and analyze the band structure of the system. The similarities to, and differences from, the cases of a piecewise constant periodic potential and the Mathieu potential, are illuminated.
Band structure of thin films by the linear augmented-plane-wave method
DEFF Research Database (Denmark)
Jepsen, O.; Madsen, J.; Andersen, Ole Krogh
1978-01-01
We present a linear augmented-plane-wave method for solving the band-structure problem in thin crystalline films. The potential is separated into a muffin-tin potential inside the film, a potential depending exclusively on the normal coordinate outside the film, and corrections in both regions...
Structure of negative parity yrast bands in odd mass 125−131Ce ...
Indian Academy of Sciences (India)
4. — journal of. April 2010 physics pp. 525–539. Structure of negative parity yrast bands in odd mass 125−131Ce nuclei. ARUN BHARTI∗, SURAM SINGH and S K KHOSA. Department of ... in 125Ce have been extensively studied up to very high spins in recent years [3,4]. ... The detailed theory of PSM is given in [12].
DEFF Research Database (Denmark)
Dery, H.; Tromborg, Bjarne; Eisenstein, G.
2003-01-01
We describe carrier-carrier scattering dynamics in an inverted quantum well structure including the nonparabolic nature of the valance band. A solution of the semiconductor Bloch equations yields strong evidence to a large change in the temporal evolution of the carrier distributions compared...
Direct Measurement of the Band Structure of a Buried Two-Dimensional Electron Gas
DEFF Research Database (Denmark)
Miwa, Jill; Hofmann, Philip; Simmons, Michelle Y.
2013-01-01
We directly measure the band structure of a buried two dimensional electron gas (2DEG) using angle resolved photoemission spectroscopy. The buried 2DEG forms 2 nm beneath the surface of p-type silicon, because of a dense delta-type layer of phosphorus n-type dopants which have been placed there...
International Nuclear Information System (INIS)
Kedziora, G.S.; Shavitt, I.
1997-01-01
Potential energy and dipole moment surfaces for the water molecule have been generated by multireference singles-and-doubles configuration interaction calculations using a large basis set of the averaged-atomic-natural-orbital type and a six-orbital-six-electron complete-active-space reference space. The surfaces are suitable for modeling vibrational transitions up to about 11000cm -1 above the ground state. A truncated singular-value decomposition method has been used to fit the surfaces. This fitting method is numerically stable and is a useful tool for examining the effectiveness of various fitting function forms in reproducing the calculated surface points and in extrapolating beyond these points. The fitted surfaces have been used for variational calculations of the 30 lowest band origins and the corresponding band intensities for transitions from the ground vibrational state. With a few exceptions, the results compare well with other calculations and with experimental data. copyright 1997 American Institute of Physics
Empirical optimization of DFT + U and HSE for the band structure of ZnO
Bashyal, Keshab; Pyles, Christopher K.; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T.
2018-02-01
ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew–Burke–Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT + U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT + U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT + U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.
Empirical optimization of DFT + U and HSE for the band structure of ZnO.
Bashyal, Keshab; Pyles, Christopher K; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T
2018-02-14
ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn 3d electrons. Methods like DFT + U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT + U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT + U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.
Band Structure Engineering in 2D Photonic Crystal Waveguide with Rhombic Cross-Section Elements
Directory of Open Access Journals (Sweden)
Abdolrasoul Gharaati
2014-01-01
Full Text Available Two-dimensional photonic crystal (2D PhC waveguides with square lattice composed of dielectric rhombic cross-section elements in air background, by using plane wave expansion (PWE method, are investigated. In order to study the change of photonic band gap (PBG by changing of elongation of elements, the band structure of the used structure is plotted. We observe that the size of the PBG changes by variation of elongation of elements, but there is no any change in the magnitude of defect modes. However, the used structure does not have any TE defect modes but it has TM defect mode for any angle of elongation. So, the used structure can be used as optical polarizer.
Observation of dark-current signals from the S-band structures of the SLAC linac
International Nuclear Information System (INIS)
Assmann, R.; Decker, F.J.; Seidel, M.; Siemann, R.H.; Whittum, D.
1997-07-01
It is well known that the electro-magnetic fields in high-gradient RF structures can cause electron emission from the metallic structure walls. If the emitted electrons are captured and accelerated by the accelerating fields so-called dark-current is induced. Dark-currents have been measured and studied for various RF-structures. In this paper the authors present measurements of RF induced signals for the SLC S-band structures. For nominal gradients of 17 MV/m it is shown that the dark-current can be strong enough to significantly reduce the signal-to-noise ratio of the SLC beam wire scanners. They also show results from RF measurements in the dipole band. The measurements are compared to more direct observations of dark-current and it is tried to connect the results to possible effects on the accelerated particle beam
Hackman, G.; Khoo, T. L.; Carpenter, M. P.; Lauritsen, T.; Lopez-Martens, A.; Calderin, I. J.; Janssens, R. V.; Ackermann, D.; Ahmad, I.; Agarwala, S.; Blumenthal, D. J.; Fischer, S. M.; Nisius, D.; Reiter, P.; Young, J.; Amro, H.; Moore, E. F.; Hannachi, F.; Korichi, A.; Lee, I. Y.; Macchiavelli, A. O.; Døssing, T.; Nakatsukasa, T.
1997-11-01
An excited superdeformed band in 194Hg, observed to decay directly to both normal-deformed and superdeformed yrast states, is proposed to be a Kπ = 2- octupole vibrational band, based on its excitation energies, spins, and likely parity. The transition energies are identical to those of the yrast superdeformed band in 192Hg, but originate from levels with different spins and parities. The evolution of transition energies with spin suggests that cancellations between pairing and particle alignment are partly responsible for the identical transition energies.
Tests and calculation of the seismic behaviour of concrete structures
International Nuclear Information System (INIS)
Gauvain, J.; Hoffman, A.; Jeandidier, C.; Livolant, M.
1979-01-01
This paper deals with the frame type buildings, which are generally the most sensible to earthquakes. Its objectives are to describe the main phenomena governing the behaviour of such structures, when the earthquake level increases up to the structure collapse, to point out what type of calculation model shall be used to obtain good results and to give an estimation of the safety factors corresponding to the usual design practice. Extended experimental research on the behaviour of reinforced concrete beams and frames submitted to monotonic or cyclic loading has been done. These tests are very useful to build constitutive laws models, but as they do not reproduce the earthquake loads, they do not simulate directly what happens to the structure during an earthquake. For that reason, since 1966, dynamics tests were performed using vibration generators or shaking-tables. As an example of that type of test and of the corresponding results, we describe here with more details the tests made at the Saclay Center, on a shaking-table called VESUVE, on simple beams and frames
Electronic structure and band alignment of 9,10-phenanthrenequinone passivated silicon surfaces
Avasthi, Sushobhan; Qi, Yabing; Vertelov, Grigory K.; Schwartz, Jeffrey; Kahn, Antoine; Sturm, James C.
2011-07-01
In this work we demonstrate that the room-temperature deposition of the organic molecule 9,10-phenanthrenequinone (PQ) reduces the surface defect density of the silicon (100) surface by chemically bonding to the surface dangling bonds. Using various spectroscopic measurements we have investigated the electronic structure and band alignment properties of the PQ/Si interface. The band-bending at the PQ-passivated silicon surface is negligible for both n- and p-type substrates, demonstrating a low density of surface defects. Finally we show that PQ forms a semiconducting wide-bandgap type-I heterojunction with silicon.
Knippenberg, S; Deleuze, M S; Cleij, T J; François, J-P; Cederbaum, L S; Eland, J H D
2005-05-19
In continuation of a recent study of the electronic structure of norbornane [J. Chem. Phys., 2004, 121, 10525] by means of electron momentum spectroscopy (EMS), we present Green's Function calculations of the ionization spectrum of this compound at the ADC(3) level using basis sets of varying quality, along with accurate evaluations at the CCSD(T) level of the vertical (26.5 eV) and adiabatic (22.1 eV) double ionization thresholds under C(2v) symmetry. The obtained results are compared with newly recorded ultraviolet photoemission spectra (UPS), up to binding energies of 40 eV. The theoretical predictions are entirely consistent with experiment and indicate that, in a vertical depiction of ionization, shake-up states at binding energies larger than approximately 26.5 eV tend to decay via emission of a second electron in the continuum. A band of s-type symmetry that has been previously seen at approximately 25 eV in the electron impact ionization spectra of norbornane is entirely missing in the UPS measurements and theoretical ADC(3) spectra. With regard to these results and to the time scales characterizing electron-electron interactions in EMS (10(-17) s) as compared with that (10(-13) s) of photon-electron interactions in UPS, and considering the p-type symmetry of the electron momentum distributions for the nearest 1b(1) and 1b(2) orbitals, this additional band can certainly not be due to adiabatic double ionization processes starting from the ground electronic state of norbornane, or to exceptionally strong vibronic coupling interactions between cationic states derived from ionization of the latter orbitals. It is therefore tentatively ascribed to autoionization processes via electronically excited and possibly dissociating states.
Adaptations in Electronic Structure Calculations in Heterogeneous Environments
Energy Technology Data Exchange (ETDEWEB)
Talamudupula, Sai [Iowa State Univ., Ames, IA (United States)
2011-01-01
Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.
Comparing fully general relativistic and Newtonian calculations of structure formation
East, William E.; Wojtak, Radosław; Abel, Tom
2018-02-01
In the standard approach to studying cosmological structure formation, the overall expansion of the Universe is assumed to be homogeneous, with the gravitational effect of inhomogeneities encoded entirely in a Newtonian potential. A topic of ongoing debate is to what degree this fully captures the dynamics dictated by general relativity, especially in the era of precision cosmology. To quantitatively assess this, we directly compare standard N-body Newtonian calculations to full numerical solutions of the Einstein equations, for cold matter with various magnitude initial inhomogeneities on scales comparable to the Hubble horizon. We analyze the differences in the evolution of density, luminosity distance, and other quantities defined with respect to fiducial observers. This is carried out by reconstructing the effective spacetime and matter fields dictated by the Newtonian quantities, and by taking care to distinguish effects of numerical resolution. We find that the fully general relativistic and Newtonian calculations show excellent agreement, even well into the nonlinear regime. They only notably differ in regions where the weak gravity assumption breaks down, which arise when considering extreme cases with perturbations exceeding standard values.
The calculation of methane profiles in graphite structures
International Nuclear Information System (INIS)
Faircloth, R.L.
1980-01-01
The role of methane as an inhibitor of the radiolytic oxidation of the graphite moderator of an Advanced Gas Cooled Reactor (AGR) by the carbon dioxide coolant has been the subject of considerable study over the past decade. Although the exact mechanism of this inhibition process is not completely understood it is obvious that regions of the porous graphite structure remote from the surfaces directly accessible to the coolant can only be protected if in-depth penetration by the methane is possible. These in-pore mass transfer effects have been studied mathematically by equating the methane destruction rate with the rate of transport to and from the reaction site by means of both permeable flow and diffusion. More recently a numerical approach to the solution of the methane diffusion problem based on the FACSIMILE program for carrying out the relevant integrations has been adopted. This program has been written particularly to solve the mixed chemical, flow and diffusion problems which are typical of the kind occurring in the interpretation of AGR coolant chemistry. The advantage of a numerical technique such as this is that the solution method is quite general and may be applied to any type of radiolytic destruction term. Additionally, it is possible to solve for situations where parameters such as dose rate are a function of distance into the graphite phase and account may also be taken of the effect on the rate of the methane destruction process of changes in the water and carbon monoxide concentration produced within the structure as a result of this process. The model has recently been extended to cover this latter point and the resulting code is referred to as the MEDIC (MEthane DIffusion Calculation) program. The purpose of this paper is to describe briefly the assumptions made in the calculation and to highlight the more important conclusions. (author)
Energy Technology Data Exchange (ETDEWEB)
Sesion Jr, P D [Escola de Ciencias e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Henriques, J M [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Barboza, C A; Albuquerque, E L [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-900 Natal, Rio Grande do Norte (Brazil); Freire, V N [Departamento de Fisica, Universidade Federal do Ceara, 60455-970 Fortaleza, Ceara (Brazil); Caetano, E W S, E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Avenida 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil)
2010-11-03
CdSnO{sub 3} ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at {omega} = 0 and {infinity} were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO{sub 3} polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO{sub 3} does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO{sub 3} with ferroelectric properties.
Theoretical band alignment in an intermediate band chalcopyrite based material
Castellanos Águila, J. E.; Palacios, P.; Conesa, J. C.; Arriaga, J.; Wahnón, P.
2017-12-01
Band alignment is key to enhance the performance of heterojunction for chalcopyrite thin film solar cells. In this paper we report ab initio calculations of the electronic structures of CuGaS2:Cr with various Cr compositions, CuAlSe2 and ZnSe and the band alignment between their interfaces. We use density functional theory and the more accurate self-consistent GW scheme to obtain improved bulk band-gaps and band offsets. Band alignments of the interfacial region for CuGaS2:Cr/CuAlSe2 and CuGaS2:Cr/ZnSe systems were aligned with respect of an average electrostatic potential. Our results are in good agreement with experimental values for the bulk band-gaps. These theoretical band alignments show a characteristic staggered band alignment for the design of heterojunction devices in photovoltaic applications.
Jaglan, Naveen; Kanaujia, Binod Kumar; Gupta, Samir Dev; Srivastava, Shweta
2017-10-01
A dual band-notched MIMO/Diversity antenna is proposed in this paper. The proposed antenna ensures notches in WiMAX band (3.3-3.6 GHz) besides WLAN band (5-6 GHz). Mushroom Electromagnetic Band Gap (EBG) arrangements are employed for discarding interfering frequencies. The procedure followed to attain notches is antenna shape independent with established formulas. The electromagnetic coupling among two narrowly set apart Ultra-Wide Band (UWB) monopoles is reduced by means of decoupling bands and slotted ground plane. Monopoles are 90° angularly parted with steps on the radiator. This aids to diminish mutual coupling and also adds in the direction of impedance matching by long current route. S21 or else mutual coupling of fewer than 15 dB is established over antenna operating range. Two-port envelope correlation coefficient is lower than 0.02 in UWB range of 3.1 GHz-10.6 GHz. The shifting in notch frequencies by varying variables in formulas is also reported. The suggested antenna is designed on low budget FR-4 substrate with measurements as (58 × 45 × 1.6) mm3. Simulated and measured results of fabricated antenna are found to be in close agreement.
Surface plasmon polariton band gap structures: implications to integrated plasmonic circuits
DEFF Research Database (Denmark)
Bozhevolnyi, S. I.; Volkov, V. S.; Østergaard, John Erland
2001-01-01
Conventional photonic band gap (PBG) structures are composed of regions with periodic modulation of refractive index that do not allow the propagation of electromagnetic waves in a certain interval of wavelengths, i.e., that exhibit the PBG effect. The PBG effect is essentially an interference...... phenomenon related to strong multiple scattering of light in periodic media. The interest to the PBG structures has dramatically risen since the possibility of efficient waveguiding around a sharp corner of a line defect in the PBG structure has been pointed out. Given the perspective of integrating various...... PBG-based components within a few hundred micrometers, we realized that other two-dimensional waves, e.g., surface plasmon polaritons (SPPs), might be employed for the same purpose. The SPP band gap (SPPBG) has been observed for the textured silver surfaces by performing angular measurements...
QED Based Calculation of the Fine Structure Constant
Energy Technology Data Exchange (ETDEWEB)
Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-10-13
Quantum electrodynamics is complex and its associated mathematics can appear overwhelming for those not trained in this field. Here, semi-classical approaches are used to obtain a more intuitive feel for what causes electrostatics, and the anomalous magnetic moment of the electron. These intuitive arguments lead to a possible answer to the question of the nature of charge. Virtual photons, with a reduced wavelength of λ, are assumed to interact with isolated electrons with a cross section of πλ^{2}. This interaction is assumed to generate time-reversed virtual photons that are capable of seeking out and interacting with other electrons. This exchange of virtual photons between particles is assumed to generate and define the strength of electromagnetism. With the inclusion of near-field effects the model presented here gives a fine structure constant of ~1/137 and an anomalous magnetic moment of the electron of ~0.00116. These calculations support the possibility that near-field corrections are the key to understanding the numerical value of the dimensionless fine structure constant.
International Nuclear Information System (INIS)
Pinski, F.J.; Stocks, G.M.
1985-01-01
In a previous paper, it was shown that calculations of electronic properties involving energy integrations over the occupied energy bands are greatly facilitated by moving the integration contour into the complex-energy plane. In this paper, by separating the single-particle Green's function into a single-scatterer contribution and a multiple-scattering contribution, we show that an optimal contour can be found that yields a further substantial increase in computational efficiency. This method applies to all multiple-scattering-based electronic-structure calculations
Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh
2018-03-01
First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.
SINGLE-BAND, TRIPLE-BAND, OR MULTIPLE-BAND HUBBARD MODELS
ESKES, H; SAWATZKY, GA
1991-01-01
The relevance of different models, such as the one-band t-J model and the three-band Emery model, as a realistic description of the electronic structure of high-T(c) materials is discussed. Starting from a multiband approach using cluster calculations and an impurity approach, the following
Electronic structures and band gaps of chains and sheets based on phenylacetylene units
International Nuclear Information System (INIS)
Kondo, Masakazu; Nozaki, Daijiro; Tachibana, Masamitsu; Yumura, Takashi; Yoshizawa, Kazunari
2005-01-01
We investigate the electronic structures of polymers composed of π-conjugated phenylacetylene (PA) units, m-PA-based and p-PA-based wires, at the extended Hueckel level of theory. It is demonstrated that these conjugated systems should have a variety of electric conductance. All of the one-dimensional (1D) chains and the two-dimensional (2D) sheet based on the m-PA unit are insulators with large band gaps of 2.56 eV because there is no effective orbital interaction with neighboring chains. On the other hand, p-PA-based 1D chains have relatively small band gaps that decrease with an increase in chain width (1.17-1.74 eV) and are semiconductive. The p-PA-based sheet called 'graphyne', a 2D-limit of the p-PA-based 1D chains, shows a small band gap of 0.89 eV. The variety of band electronic structures is discussed in terms of frontier crystal orbitals
Soda, Kazuo; Kobayashi, Daichi; Mizui, Tatsuya; Kato, Masahiko; Shirako, Yuichi; Niwa, Ken; Hasegawa, Masashi; Akaogi, Masaki; Kojitani, Hiroshi; Ikenaga, Eiji; Muro, Takayuki
2018-04-01
The valence-band electronic structures of high-pressure-phase PdF2-type (HP-PdF2-type) platinum-group metal dioxides MO2 (M = Ru, Rh, Ir, and Pt) were studied by synchrotron radiation photoelectron spectroscopy and first-principles calculations. The obtained photoelectron spectra for HP-PdF2-type RuO2, RhO2, and IrO2 agree well with the calculated valence-band densities of states (DOSs) for these compounds, indicating their metallic properties, whereas the DOS of HP-PdF2-type PtO2 (calculated in the presence and absence of spin-orbit interactions) predicts that this material may be metallic or semimetallic, which is inconsistent with the electric conductivity reported to date and the charging effect observed in current photoelectron measurements. Compared with the calculated results, the valence-band spectrum of PtO2 appears to have shifted toward the high-binding-energy side and reveals a gradual intensity decrease toward the Fermi energy EF, implying a semiconductor-like electronic structure. Spin-dependent calculations predict a ferromagnetic ground state with a magnetization of 0.475 μB per formula unit for HP-PdF2-type RhO2.
Weakly spin-dependent band structures of antiferromagnetic perovskite LaMO3(M = Cr, Mn, Fe).
Okugawa, Takuya; Ohno, Kaoru; Noda, Yusuke; Nakamura, Shinichiro
2018-02-21
We investigate the spin-dependent electronic states of antiferromagnetic (AFM) lanthanum chromite (LaCrO 3 ), lanthanum manganite (LaMnO 3 ), and lanthanum ferrite (LaFeO 3 ) using spin-polarized first-principles density functional theory with Hubbard U correction. The band structures are calculated for 15 types of their different AFM structures. It is verified for these structures that there is a very simple rule to identify which wave number [Formula: see text] exhibits spin splitting or degeneracy in the band structure. This rule uses the symmetry operations that map the up-spin atoms onto the down-spin atoms. The resulting spin splitting is very small for the most stable spin configuration of the most stable experimental structure. We discuss a plausible benefit of this characteristic, i.e. the direction-independence of the spin current, in electrode applications.
Autopsy on an RF-Processed X-band Travelling Wave Structure
International Nuclear Information System (INIS)
Le Pimpec, Frederic
2002-01-01
In an effort to locate the cause(s) of high electric-field breakdown in x-band accelerating structures, we have cleanly-autopsied (no debris added by post-operation structure disassembly) an RF-processed structure. Macroscopic localization provided operationally by RF reflected wave analysis and acoustic sensor pickup was used to connect breakdowns to autopsied crater damage areas. Surprisingly, the microscopic analyses showed breakdown craters in areas of low electric field. High currents induced by the magnetic field on sharp corners of the input coupler appears responsible for the extreme breakdown damage observed
Experimental Studies of W-Band Accelerator Structures at High Field
Energy Technology Data Exchange (ETDEWEB)
Hill, Marc E
2001-02-09
A high-gradient electron accelerator is desired for high-energy physics research, where frequency scalings of breakdown and trapping of itinerant beamline particles dictates operation of the accelerator at short wavelengths. The first results of design and test of a high-gradient mm-wave linac with an operating frequency at 91.392 GHz (W-band) are presented. A novel approach to particle acceleration is presented employing a planar, dielectric lined waveguide used for particle acceleration. The traveling wave fields in the planar dielectric accelerator (PDA) are analyzed for an idealized structure, along with a circuit equivalent model used for understanding the structure as a microwave circuit. Along with the W-band accelerator structures, other components designed and tested are high power rf windows, high power attenuators, and a high power squeeze-type phase shifter. The design of the accelerator and its components where eased with the aide of numerical simulations using a finite-difference electromagnetic field solver. Manufacturing considerations of the small, delicate mm-wave components and the steps taken to reach a robust fabrication process are detailed. These devices were characterized under low power using a two-port vector network analyzer to verify tune and match, including measurements of the structures' fields using a bead-pull. The measurements are compared with theory throughout. Addition studies of the W-band structures were performed under high power utilizing a 11.424 GHz electron linac as a current source. Test results include W-band power levels of 200 kW, corresponding to fields in the PDA of over 20 MV/m, a higher gradient than any collider. Planar accelerator devices naturally have an rf quadrupole component of the accelerating field. Presented for the first time are the measurements of this effect.
NUMERICAL CALCULATIONS IN GEOMECHANICS APPLICABLE TO LINEAR STRUCTURES
Directory of Open Access Journals (Sweden)
Vlasov Aleksandr Nikolaevich
2012-10-01
Full Text Available The article covers the problem of applicability of finite-element and engineering methods to the development of a model of interaction between pipeline structures and the environment in the complex conditions with a view to the simulation and projection of exogenous geological processes, trustworthy assessment of their impacts on the pipeline, and the testing of varied calculation methodologies. Pipelining in the areas that have a severe continental climate and permafrost soils is accompanied by cryogenic and exogenous processes and developments. It may also involve the development of karst and/or thermokarst. The adverse effect of the natural environment is intensified by the anthropogenic impact produced onto the natural state of the area, causing destruction of forests and other vegetation, changing the ratio of soils in the course of the site planning, changing the conditions that impact the surface and underground waters, and causing the thawing of the bedding in the course of the energy carrier pumping, etc. The aforementioned consequences are not covered by effective regulatory documents. The latter constitute general and incomplete recommendations in this respect. The appropriate mathematical description of physical processes in complex heterogeneous environments is a separate task to be addressed. The failure to consider the above consequences has repeatedly caused both minor damages (denudation of the pipeline, insulation stripping and substantial accidents; the rectification of their consequences was utterly expensive. Pipelining produces a thermal impact on the environment; it may alter the mechanical properties of soils and de-frost the clay. The stress of the pipeline is one of the principal factors that determines its strength and safety. The pipeline stress exposure caused by loads and impacts (self-weight, internal pressure, etc. may be calculated in advance, and the accuracy of these calculations is sufficient for practical
CSIR Research Space (South Africa)
Arendse, CJ
2009-01-01
Full Text Available and that the structural disorder increases upon annealing. The increase in the structural disorder results in a broadening of the valence and conduction band tails, thereby pinning the valence and conduction band edges closer together, resulting in a decrease...
Yang, H. Q.; Song, T. L.; Liang, X. X.; Zhao, G. J.
2015-01-01
In this work, the electronic band structure and the effective mass of the ternary alloy GaxIn1-xP are studied by the first principle calculations. The software QUANTUM ESPRESSO and the generalized gradient approximation (GGA) for the exchange correlations have been used in the calculations. We calculate the lattice parameter, band gap and effective mass of the ternary alloy GaxIn1-xP for the Ga composition x varying from 0.0 to 1.0 by the step of 0.125. The effect of the Ga composition on the lattice parameter and the electronic density of states are discussed. The results show that the lattice parameter varies with the composition almost linearly following the Vegard's law. A direct-to-indirect band-gap crossover is found to occur close to x = 0.7. The effective masses are also calculated at Γ(000) high symmetry point along the [100] direction. The results show that the band gap and the electron effective mass vary nonlinearly with composition x.
Nuclear structure effects on calculated fast neutron reaction cross sections
International Nuclear Information System (INIS)
Avrigeanu, V.
1992-01-01
The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)
Observation of wakefields in a beam-driven photonic band gap accelerating structure
Directory of Open Access Journals (Sweden)
C. Jing
2009-12-01
Full Text Available Wakefield excitation has been experimentally studied in a three-cell X-band standing wave photonic band gap (PBG accelerating structure. Major monopole (TM_{01}- and TM_{02}-like and dipole (TM_{11}- and TM_{12}-like modes were identified and characterized by precisely controlling the position of beam injection. The quality factor Q of the dipole modes was measured to be ∼10 times smaller than that of the accelerating mode. A charge sweep, up to 80 nC, has been performed, equivalent to ∼30 MV/m accelerating field on axis. A variable delay low charge witness bunch following a high charge drive bunch was used to calibrate the gradient in the PBG structure by measuring its maximum energy gain and loss. Experimental results agree well with numerical simulations.
Harnessing the bistable composite shells to design a tunable phononic band gap structure
Li, Yi; Xu, Yanlong
2018-02-01
By proposing a system composed of an array of bistable composite shells immersed in air, we develop a new class of periodic structure to control the propagation of sound. Through numerical investigation, we find that the acoustic band gap of this system can be switched on and off by triggering the snap through deformation of the bistable composite shells. The shape of cross section and filling fraction of unit cell can be altered by different number of bistable composite shells, and they have strong impact on the position and width of the band gap. The proposed concept paves the way of using the bistable structures to design a new class of metamaterials that can be enable to manipulate sound.
Structural Coloration of Colloidal Fiber by Photonic Band Gap and Resonant Mie Scattering.
Yuan, Wei; Zhou, Ning; Shi, Lei; Zhang, Ke-Qin
2015-07-01
Because structural color is fadeless and dye-free, structurally colored materials have attracted great attention in a wide variety of research fields. In this work, we report the use of a novel structural coloration strategy applied to the fabrication of colorful colloidal fibers. The nanostructured fibers with tunable structural colors were massively produced by colloidal electrospinning. Experimental results and theoretical modeling reveal that the homogeneous and noniridescent structural colors of the electrospun fibers are caused by two phenomena: reflection due to the band gap of photonic structure and Mie scattering of the colloidal spheres. Our unprecedented findings show promise in paving way for the development of revolutionary dye-free technology for the coloration of various fibers.
Lee, Seungmyung; Kim, Hanjoo; Tian, Siqi; Lee, Taehoon; Yoon, Sungroh; Das, Rhiju
2015-09-01
Capillary electrophoresis (CE) is a powerful approach for structural analysis of nucleic acids, with recent high-throughput variants enabling three-dimensional RNA modeling and the discovery of new rules for RNA structure design. Among the steps composing CE analysis, the process of finding each band in an electrophoretic trace and mapping it to a position in the nucleic acid sequence has required significant manual inspection and remains the most time-consuming and error-prone step. The few available tools seeking to automate this band annotation have achieved limited accuracy and have not taken advantage of information across dozens of profiles routinely acquired in high-throughput measurements. We present a dynamic-programming-based approach to automate band annotation for high-throughput capillary electrophoresis. The approach is uniquely able to define and optimize a robust target function that takes into account multiple CE profiles (sequencing ladders, different chemical probes, different mutants) collected for the RNA. Over a large benchmark of multi-profile datasets for biological RNAs and designed RNAs from the EteRNA project, the method outperforms prior tools (QuSHAPE and FAST) significantly in terms of accuracy compared with gold-standard manual annotations. The amount of computation required is reasonable at a few seconds per dataset. We also introduce an 'E-score' metric to automatically assess the reliability of the band annotation and show it to be practically useful in flagging uncertainties in band annotation for further inspection. The implementation of the proposed algorithm is included in the HiTRACE software, freely available as an online server and for download at http://hitrace.stanford.edu. sryoon@snu.ac.kr or rhiju@stanford.edu Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.
Complex wet-environments in electronic-structure calculations
Fisicaro, Giuseppe; Genovese, Luigi; Andreussi, Oliviero; Marzari, Nicola; Goedecker, Stefan
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of an applied electrochemical potentials, including complex electrostatic screening coming from the solvent. In the present work we present a solver to handle both the Generalized Poisson and the Poisson-Boltzmann equation. A preconditioned conjugate gradient (PCG) method has been implemented for the Generalized Poisson and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations. On the other hand, a self-consistent procedure enables us to solve the Poisson-Boltzmann problem. The algorithms take advantage of a preconditioning procedure based on the BigDFT Poisson solver for the standard Poisson equation. They exhibit very high accuracy and parallel efficiency, and allow different boundary conditions, including surfaces. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and it will be released as a independent program, suitable for integration in other codes. We present test calculations for large proteins to demonstrate efficiency and performances. This work was done within the PASC and NCCR MARVEL projects. Computer resources were provided by the Swiss National Supercomputing Centre (CSCS) under Project ID s499. LG acknowledges also support from the EXTMOS EU project.
Band structures tunability of bulk 2D phononic crystals made of magneto-elastic materials
Directory of Open Access Journals (Sweden)
J. O. Vasseur
2011-12-01
Full Text Available The feasibility of contactless tunability of the band structure of two-dimensional phononic crystals is demonstrated by employing magnetostrictive materials and applying an external magnetic field. The influence of the amplitude and of the orientation with respect to the inclusion axis of the applied magnetic field are studied in details. Applications to tunable selective frequency filters with switching functionnality and to reconfigurable wave-guides and demultiplexing devices are then discussed.
Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals
Czech Academy of Sciences Publication Activity Database
Hapala, Prokop; Kůsová, Kateřina; Pelant, Ivan; Jelínek, Pavel
2013-01-01
Roč. 87, č. 19 (2013), "195420-1"-"195420-13" ISSN 1098-0121 R&D Projects: GA ČR GD202/09/H041; GA ČR(CZ) GBP108/12/G108 Grant - others:AVČR(CZ) M100101207 Institutional support: RVO:68378271 Keywords : Si nanoparticles * electronic band structure * nanoparticles * luminescence Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013
Fabrication and cold test of photonic band gap resonators and accelerator structures
Directory of Open Access Journals (Sweden)
Evgenya I. Smirnova
2005-09-01
Full Text Available We present the detailed description of the successful design and cold test of photonic band gap (PBG resonators and traveling-wave accelerator structures. Those tests provided the essential basis for later hot test demonstration of the first PBG accelerator structure at 17.140 GHz [E. I. Smirnova, A. S. Kesar, I. Mastovsky, M. A. Shapiro, and R. J. Temkin, Phys. Rev. Lett., 95, 074801 (2005.PRLTAO0031-900710.1103/PhysRevLett.95.074801]. The advantage of PBG resonators is that they were built to support only the main, TM_{01}-like, accelerator mode while not confining the higher-order modes (HOM or wakefields. The design of the PBG resonators was based on a triangular lattice of rods, with a missing rod at the center. Following theoretical analysis, the rod radius divided by the rod spacing was held to a value of about 0.15 to avoid supporting HOM. For a single-cell test the PBG structure was fabricated in X-band (11 GHz and brazed. The mode spectrum and Q factor (Q=5 000 agreed well with theory. Excellent HOM suppression was evident from the cold test. A six-cell copper PBG accelerator traveling-wave structure with reduced long-range wakefields was designed and was built by electroforming at Ku-band (17.140 GHz. The structure was tuned by etching the rods. Cold test of the structure yielded excellent agreement with the theoretical design. Successful results of the hot test of the structure demonstrating the acceleration of the electron beam were published in E. I. Smirnova, A. S. Kesar, I. Mastovsky, M. A. Shapiro, and R. J. Temkin, Phys. Rev. Lett., 95, 074801 (2005.PRLTAO0031-900710.1103/PhysRevLett.95.074801
Energy Technology Data Exchange (ETDEWEB)
Paliwal, Uttam; Joshi, Kunj Bihari, E-mail: k_joshi@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur-313001 (India)
2011-06-29
Structural parameters and electronic band structure of anti-A-sesquioxide (aAs) type {gamma}-Be{sub 3}N{sub 2} are presented following the first-principles linear combination of atomic orbitals method within the framework of a posteriori density-functional theory implemented in the CRYSTAL code. Pressure-induced phase transitions among the four polymorphs {alpha}, {beta}, cubic-{gamma} and aAs-{gamma} of Be{sub 3}N{sub 2} are examined. Enthalpy-pressure curves do not show the possibility of pressure-induced structural phase transition to the cubic-{gamma} phase. However, {alpha} {yields} aAs-{gamma} and {beta} {yields} aAs-{gamma} structural phase transitions are observed at 139 GPa and 93 GPa, respectively. Band structure calculations predict that aAs-{gamma} Be{sub 3}N{sub 2} is an indirect semiconductor with 4.73 eV bandgap at L point. Variation of bandgap with pressure and deformation potentials are studied for the {alpha}, {beta} and aAs-{gamma} polymorphs. Pressure-dependent band structure calculations reveal that, within the low-pressure limit, bandgaps of {beta} and aAs-{gamma} increase with pressure unlike {alpha}-Be{sub 3}N{sub 2}.
A Ku-band magnetically insulated transmission line oscillator with overmoded slow-wave-structure
Jiang, Tao; He, Jun-Tao; Zhang, Jian-De; Li, Zhi-Qiang; Ling, Jun-Pu
2016-12-01
In order to enhance the power capacity, an improved Ku-band magnetically insulated transmission line oscillator (MILO) with overmoded slow-wave-structure (SWS) is proposed and investigated numerically and experimentally. The analysis of the dispersion relationship and the resonant curve of the cold test indicate that the device can operate at the near π mode of the TM01 mode, which is useful for mode selection and control. In the particle simulation, the improved Ku-band MILO generates a microwave with a power of 1.5 GW and a frequency of 12.3 GHz under an input voltage of 480 kV and input current of 42 kA. Finally, experimental investigation of the improved Ku-band MILO is carried out. A high-power microwave (HPM) with an average power of 800 MW, a frequency of 12.35 GHz, and pulse width of 35 ns is generated under a diode voltage of 500 kV and beam current of 43 kA. The consistency between the experimental and simulated far-field radiation pattern confirms that the operating mode of the improved Ku-band MILO is well controlled in π mode of the TM01 mode. Project supported partly by the National Natural Science Foundation of China (Grant No. 61171021).
Band Structure and Fermi Surface of Cu2Sb by the LMTO Method
DEFF Research Database (Denmark)
Jan, J. P.; Skriver, Hans Lomholt
1977-01-01
The linear muffin-tin orbital (LMTO) method of bandstructure calculation has been applied to the simple tetragonal compound Cu2Sb. The d bands of Cu lie substantially below the Fermi level, and the Fermi surface is a recognizable distortion of the free-electron model. The Fermi surface has sheets......-orbit splitting, and of another closed sheet. Earlier de Haas-van Alphen results are explained semiquantitatively by the model, which also accounts for open orbits seen in high-field magnetoresistance experiments....
A High-Power Test of an X-Band Molybdenum-Iris Structure
Wuensch, Walter; Grudiev, A; Heikkinen, Samuli Tapio; Syratchev, I V; Taborelli, M; Wilson, Ian H; Adolphsen, C E
2004-01-01
In order to achieve accelerating gradients above 150 MV/m, alternative materials to copper are being investigated by the CLIC study. The potential of refractory metals has already been demonstrated in tests in which a tungsten-iris and a molybdenum-iris structure reached 150 and 193 MV/m respectively (30 GHz and a pulse length of 15 ns). In order to extend the investigation to the pulse lengths required for a linear collider, a molybdenum-iris structure scaled to X-band was tested at the Next Linear Collider Test Accelerator (NLCTA). The structure conditioned to only 65 MV/m (100 ns pulse length) in the available testing time and much more slowly than is typical of a copper structure. However the structure showed no sign of saturation and a microscopic inspection of the rf surfaces corroborated that the structure was still at an early stage of conditioning. The X-band and 30 GHz results are compared and what has been learned about material quality, surface preparation and conditioning strategy is discussed.
Mosallaei, Hossein
The main objective of this dissertation is to characterize and create insight into the electromagnetic performances of two classes of composite structures, namely, complex multi-layered media and periodic Electromagnetic Band-Gap (EBG) structures. The advanced and diversified computational techniques are applied to obtain their unique propagation characteristics and integrate the results into some novel applications. In the first part of this dissertation, the vector wave solution of Maxwell's equations is integrated with the Genetic Algorithm (GA) optimization method to provide a powerful technique for characterizing multi-layered materials, and obtaining their optimal designs. The developed method is successfully applied to determine the optimal composite coatings for Radar Cross Section (RCS) reduction of canonical structures. Both monostatic and bistatic scatterings are explored. A GA with hybrid planar/curved surface implementation is also introduced to efficiently obtain the optimal absorbing materials for curved structures. Furthermore, design optimization of the non-uniform Luneburg and 2-shell spherical lens antennas utilizing modal solution/GA-adaptive-cost function is presented. The lens antennas are effectively optimized for both high gain and suppressed grating lobes. The second part demonstrates the development of an advanced computational engine, which accurately computes the broadband characteristics of challenging periodic electromagnetic band-gap structures. This method utilizes the Finite Difference Time Domain (FDTD) technique with Periodic Boundary Condition/Perfectly Matched Layer (PBC/PML), which is efficiently integrated with the Prony scheme. The computational technique is successfully applied to characterize and present the unique propagation performances of different classes of periodic structures such as Frequency Selective Surfaces (FSS), Photonic Band-Gap (PBG) materials, and Left-Handed (LH) composite media. The results are
International Nuclear Information System (INIS)
Sakly, A.; Safta, N.; Mejri, H.; Lamine, A. Ben
2009-01-01
This work reports on a theoretical study of superlattices based on Cd 1-x Zn x S quantum dots embedded in an insulating material. We show, in particular, how this system can be assumed to a series of flattened cylindrical quantum dots with a finite barrier height at the boundary. In this paper, are also reviewed the approximations needed to calculate the band edges of the Cd 1-x Zn x S superlattices with use of the Kronig-Penney model. The electronic states and the electron effective masses of both Γ 1 - and Γ 2 -minibands have been computed as a function of zinc composition for different inter-quantum dot separations. As is found, the CdS system is appropriate to give rise a superlattice behavior for conduction electrons in a relatively large range of inter-sheet separations. An attempt to explain the electron band parameters calculated will be presented.
Observation of Wakefield Suppression in a Photonic-Band-Gap Accelerator Structure
Simakov, Evgenya I.; Arsenyev, Sergey A.; Buechler, Cynthia E.; Edwards, Randall L.; Romero, William P.; Conde, Manoel; Ha, Gwanghui; Power, John G.; Wisniewski, Eric E.; Jing, Chunguang
2016-02-01
We report experimental observation of higher order mode (HOM) wakefield suppression in a room-temperature traveling-wave photonic-band-gap (PBG) accelerating structure at 11.700 GHz. It has been long recognized that PBG structures have the potential for reducing long-range wakefields in accelerators. The first ever demonstration of acceleration in a room-temperature PBG structure was conducted in 2005. Since then, the importance of PBG accelerator research has been recognized by many institutions. However, the full experimental characterization of the wakefield spectrum and demonstration of wakefield suppression when the accelerating structure is excited by an electron beam has not been performed to date. We conducted an experiment at the Argonne Wakefield Accelerator test facility and observed wakefields excited by a single high charge electron bunch when it passes through a PBG accelerator structure. Excellent HOM suppression properties of the PBG accelerator were demonstrated in the beam test.
A wave-bending structure at Ka-band using 3D-printed metamaterial
Wu, Junqiang; Liang, Min; Xin, Hao
2018-03-01
Three-dimensional printing technologies enable metamaterials of complex structures with arbitrary inhomogeneity. In this work, a 90° wave-bending structure at the Ka-band (26.5-40 GHz) based on 3D-printed metamaterials is designed, fabricated, and measured. The wave-bending effect is realized through a spatial distribution of varied effective dielectric constants. Based on the effective medium theory, different effective dielectric constants are accomplished by special, 3D-printable unit cells, which allow different ratios of dielectric to air at the unit cell level. In contrast to traditional, metallic-structure-included metamaterial designs, the reported wave-bending structure here is all dielectric and implemented by the polymer-jetting technique, which features rapid, low-cost, and convenient prototyping. Both simulation and experiment results demonstrate the effectiveness of the wave-bending structure.
Quasiparticle band structure for the Hubbard systems: Application to. alpha. -CeAl sub 2
Energy Technology Data Exchange (ETDEWEB)
Costa-Quintana, J.; Lopez-Aguilar, F. (Departamento de Fisica, Grupo de Electromagnetismo, Universidad Autonoma de Barcelona, Bellaterra, E-08193 Barcelona, Spain (ES)); Balle, S. (Departament de Fisica, Universitat de les Illes Balears, E-07071 Palma de Mallorca, Spain (ES)); Salvador, R. (Control Data Corporation, TALLAHASSEE, FL (USA) Supercomputer Computations Research Institute, Florida State University, Tallahassee, Florida 32306-4052 (USA))
1990-04-01
A self-energy formalism for determining the quasiparticle band structure of the Hubbard systems is deduced. The self-energy is obtained from the dynamically screened Coulomb interaction whose bare value is the correlation energy {ital U}. A method for integrating the Schroedingerlike equation with the self-energy operator is given. The method is applied to the cubic Laves phase of {alpha}-CeAl{sub 2} because it is a clear Hubbard system with a very complex electronic structure and, moreover, this system provides us with sufficient experimental data for testing our method.
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.
International Nuclear Information System (INIS)
Brik, M.G.
2011-01-01
Detailed ab initio calculations of the structural, electronic, optical and elastic properties of two crystals - magnesite (MgCO 3 ) and calcite (CaCO 3 ) - are reported in the present paper. Both compounds are important natural minerals, playing an important role in the carbon dioxide cycling. The optimized crystal structures, band gaps, density of states diagrams, elastic constants, optical absorption spectra and refractive indexes dependence on the wavelength all have been calculated and compared, when available, with literature data. Both crystals are indirect band compounds, with calculated band gaps of 5.08 eV for MgCO 3 and 5.023 eV for CaCO 3 . Both values are underestimated by approximately 1.0 eV with respect to the experimental data. Although both crystals have the same structure, substitution of Mg by Ca ions leads to certain differences, which manifest themselves in noticeable change in the electronic bands profiles and widths, shape of the calculated absorption spectra, and values of the elastic constants. Response of both crystals to the applied hydrostatic pressure was analyzed in the pressure range of phase stability, variations of the lattice parameters and characteristic interionic distances were considered. The obtained dependencies of lattice constants and calculated band gap on pressure can be used for prediction of properties of these two hosts at elevated pressures that occur in the Earth's mantle. -- Research highlights: → Ab initio calculations of physical properties of MgCO 3 and CaCO 3 were performed. → Changes of the calculated properties with replacement of Mg by Ca were followed. → Pressure dependence of the structural and electronic properties was analyzed. → Good agreement with experimental data was demonstrated.
Ab initio calculation of the Structural, Mechanical and ...
African Journals Online (AJOL)
ADOWIE PERE
curves, density of state and thermal properties of BeS. Also we calculated the shear modulus, Young's .... Murnaghan equation of state and the equilibrium lattice constant, bulk modulus and pressure derivate of .... Once the three independent elastic constants for cubic phases, 11 c , 12 c and 44 c , have been calculated.
Barone, F.; Giordano, G.; Acernese, F.; Romano, R.
2016-10-01
Among the different mechanical architectures present in literature, the Watts linkage is one of the most promising ones for the implementation of a new class of mechanical accelerometers (horizontal, vertical and angular). In this paper, we present monolithic implementations of uniaxial and triaxial mechanical seismometers and accelerometers based on the UNISA Folded Pendulum mechanical configuration, optimized for low frequency characterization of sites (including underground sites) and structures as inertial sensor (seismometer). This mechanical architecture allows the design and implementation of very large band monolithic sensors (10-7Hz 102 Hz), whose sensitivities for the most common applications are defined by the noise introduced by their readouts (e.g. ¡ 10-12 m/sqrt(Hz) with classical LVDT readouts). These unique features, coupled other relevant properties like scalability, compactness, lightness, high directivity, frequency tunability (typical resonance frequencies in the band 10-1 Hz 102 Hz), very high immunity to environmental noises and low cost make this class of sensors very effective for the implementation of uniaxial (horizontal and/or vertical) and triaxial seismometers and accelerometers for ground, space and underwater applications, including UHV and cryogenics ones. Typical applications of this class of monolithic sensors are in the field of earthquake engineering, seismology, geophysics, civil engineering, characterization of sites (including underground sites), structures (e.g. buildings, bridges, historical monuments), and, in general, in all applications requiring large band-low frequency performances coupled with high sensitivities and compactness.
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.
High power breakdown testing of a photonic band-gap accelerator structure with elliptical rods
Directory of Open Access Journals (Sweden)
Brian J. Munroe
2013-01-01
Full Text Available An improved single-cell photonic band-gap (PBG structure with an inner row of elliptical rods (PBG-E was tested with high power at a 60 Hz repetition rate at X-band (11.424 GHz, achieving a gradient of 128 MV/m at a breakdown probability of 3.6×10^{-3} per pulse per meter at a pulse length of 150 ns. The tested standing-wave structure was a single high-gradient cell with an inner row of elliptical rods and an outer row of round rods; the elliptical rods reduce the peak surface magnetic field by 20% and reduce the temperature rise of the rods during the pulse by several tens of degrees, while maintaining good damping and suppression of high order modes. When compared with a single-cell standing-wave undamped disk-loaded waveguide structure with the same iris geometry under test at the same conditions, the PBG-E structure yielded the same breakdown rate within measurement error. The PBG-E structure showed a greatly reduced breakdown rate compared with earlier tests of a PBG structure with round rods, presumably due to the reduced magnetic fields at the elliptical rods vs the fields at the round rods, as well as use of an improved testing methodology. A post-testing autopsy of the PBG-E structure showed some damage on the surfaces exposed to the highest surface magnetic and electric fields. Despite these changes in surface appearance, no significant change in the breakdown rate was observed in testing. These results demonstrate that PBG structures, when designed with reduced surface magnetic fields and operated to avoid extremely high pulsed heating, can operate at breakdown probabilities comparable to undamped disk-loaded waveguide structures and are thus viable for high-gradient accelerator applications.
Features of the band structure and conduction mechanisms of n-HfNiSn heavily doped with Y
Energy Technology Data Exchange (ETDEWEB)
Romaka, V. A., E-mail: vromaka@polynet.lviv.ua [National Academy of Sciences of Ukraine, Pidstryhach Institute for Applied Problems of Mechanics and Mathematics (Ukraine); Rogl, P. [Universitet Wien, Institut für Physikalische Chemie (Austria); Romaka, V. V. [National University “Lvivska Politechnika” (Ukraine); Kaczorowski, D. [Polish Academy of Sciences, Institute of Low Temperature and Structure Research (Poland); Krayovskyy, V. Ya. [National University “Lvivska Politechnika” (Ukraine); Stadnyk, Yu. V.; Horyn, A. M. [Ivan Franko Lviv National University (Ukraine)
2017-02-15
The crystalline and electronic structures, energy, kinetic, and magnetic characteristics of n-HfNiSn semiconductor heavily doped with Y acceptor impurity are studied in the ranges: T = 80–400 K, N{sub A}{sup Y} ≈ 1.9 × 10{sup 20}–5.7 × 10{sup 21} cm{sup –3} (x = 0.01–0.30), and H ≤ 10 kG. The nature of the mechanism of structural defect generation is determined, which leads to a change in the band gap and the degree of semiconductor compensation, the essence of which is the simultaneous reduction and elimination of structural donor-type defects as a result of the displacement of ~1% of Ni atoms from the Hf (4a) site, and the generation of structural acceptor-type defects by substituting Hf atoms with Y atoms at the 4a site. The results of calculations of the electronic structure of Hf{sub 1–x}Y{sub x}NiSn are in agreement with the experimental data. The discussion is performed within the Shklovskii–Efros model of a heavily doped and compensated semiconductor.
Ozbay, Ekmel; Tuttle, Gary; Michel, Erick; Ho, Kai-Ming; Biswas, Rana; Chan, Che-Ting; Soukoulis, Costas
1995-01-01
A method for fabricating a periodic dielectric structure which exhibits a photonic band gap. Alignment holes are formed in a wafer of dielectric material having a given crystal orientation. A planar layer of elongate rods is then formed in a section of the wafer. The formation of the rods includes the step of selectively removing the dielectric material of the wafer between the rods. The formation of alignment holes and layers of elongate rods and wafers is then repeated to form a plurality of patterned wafers. A stack of patterned wafers is then formed by rotating each successive wafer with respect to the next-previous wafer, and then placing the successive wafer on the stack. This stacking results in a stack of patterned wafers having a four-layer periodicity exhibiting a photonic band gap.
Investigation of the Band Structure of Graphene-Based Plasmonic Photonic Crystals.
Qiu, Pingping; Qiu, Weibin; Lin, Zhili; Chen, Houbo; Tang, Yixin; Wang, Jia-Xian; Kan, Qiang; Pan, Jiao-Qing
2016-09-09
In this paper, one-dimensional (1D) and two-dimensional (2D) graphene-based plasmonic photonic crystals (PhCs) are proposed. The band structures and density of states (DOS) have been numerically investigated. Photonic band gaps (PBGs) are found in both 1D and 2D PhCs. Meanwhile, graphene-based plasmonic PhC nanocavity with resonant frequency around 175 THz, is realized by introducing point defect, where the chemical potential is from 0.085 to 0.25 eV, in a 2D PhC. Also, the bending wvaguide and the beam splitter are realized by introducing the line defect into the 2D PhC.
Development of small C-band standing-wave accelerator structure
International Nuclear Information System (INIS)
Miura, S.; Takahashi, A.; Hisanaga, N.; Sekido, H.; Yoshizumi, A.
2000-01-01
We have newly developed a compact C-band (5712 MHz) standing-wave accelerator for the medical product/waste sterilization applications. The accelerator consists of an electron gun operating at 25 kV DC followed by a single-cell pre-buncher and 3-cell buncher section, and 11-cell of the side-coupled standing-wave accelerating structure. The total length including the electron gun is about 600 mm. The first high-power test was performed in March 2000, where the accelerator successively generated the electron beam of 9 MeV energy and 160 mA peak-current at 3.8 MW RF input power. Mitsubishi Heavy Industry starts to serve the sterilization systems using C-band accelerator reported here, and also supplies the accelerator components for the medical oncology applications. (author)
Band gap widening and quantum tunnelling effects of Ag/MgO/p-Si MOS structure
Kamarulzaman, Norlida; Badar, Nurhanna; Fadilah Chayed, Nor; Firdaus Kasim, Muhd
2016-10-01
MgO films of various thicknesses were fabricated via the pulsed laser deposition method. The MgO thin films obtained have the advantage of high quality mirror finish, good densification and of uniform thickness. The MgO thin films have thicknesses of between 43 to 103 nm. They are polycrystalline in nature with oriented growth mainly in the direction of the [200] and [220] crystal planes. It is observed that the band gap of the thin films increases as the thickness decreases due to quantum effects, however, turn-on voltage has the opposite effect. The decrease of the turn-on as well as the tunnelling voltage of the thinner films, despite their larger band gap, is a direct experimental evidence of quantum tunnelling effects in the thin films. This proves that quantum tunnelling is more prominent in low dimensional structures.
Impurity effects on the band structure of one-dimensional photonic crystals: experiment and theory
Energy Technology Data Exchange (ETDEWEB)
Luna-Acosta, G A [Instituto de Fisica, BUAP Apartado Postal J-48, 72570 Puebla (Mexico); Schanze, H; Kuhl, U; Stoeckmann, H-J [Fachbereich Physik der Philipps-Universitaet Marburg, Renthof 5, D-35032 (Germany)], E-mail: gluna@sirio.ifuap.buap.mx
2008-04-15
We study the effects of single impurities on the transmission in microwave realizations of the photonic Kronig-Penney model, consisting of arrays of Teflon pieces alternating with air spacings in a microwave guide. As only the first propagating mode is considered, the system is essentially one-dimensional (1D) obeying the Helmholtz equation. We derive analytical closed form expressions from which the band structure, frequency of defect modes and band profiles can be determined. These agree very well with experimental data for all types of single defects considered (e.g. interstitial and substitutional) and show that our experimental set-up serves to explore some of the phenomena occurring in more sophisticated experiments. Conversely, based on the understanding provided by our formulae, information about the unknown impurity can be determined by simply observing certain features in the experimental data for the transmission. Further, our results are directly applicable to the closely related quantum 1D Kronig-Penney model.
Energy Technology Data Exchange (ETDEWEB)
Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B.; Vörös, Márton; Galli, Giulia; Stahl, Shannon S.; Hammes-Schiffer, Sharon
2017-03-06
NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fedoped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixedmetal oxidation states in heterogeneous catalysts.
Winter, Amos; Sammarco, Paul W.
2010-10-01
Lunar cycles play an important role in controlling biological rhythms in many organisms, including hermatypic corals. Coral spawning is correlated with environmental factors, including surface seawater temperature (SST) and lunar phase. Calcium carbonate skeletons of corals possess minute structures that, when viewed via X-radiography, produce high-density (HD) annual banding patterns. Some corals possess dissepiments that serve as the microstructural base for upward corallite growth. Here we report the results of detailed structural analysis of the skeleton of Montastraea faveolata (Scleractinia) (Ellis and Solander, 1786) and quantify the number of dissepiments that occur between HD bands, including interannual and intercorallite variability. Using a 30 year database, spanning from 1961 to 1991, we confirm earlier speculation by several authors that the frequencies of these microbands within a year is tightly linked to the lunar cycle. We also demonstrate that the frequency distribution of the number of these dissepiments per year is skewed to lower numbers. Extensive statistical analyses of long-term daily SST records (University of Puerto Rico, Mayaguez) revealed that precipitation of dissepiments is suppressed in years of cooler-than-average seawater temperature. We propose that dissepiment deposition is driven primarily by lunar cycle and seawater temperature, particularly at lower temperatures, and banding is generally unaffected by normal or high temperatures. These fine-scale banding patterns are also strongly correlated with the number of lunar months between reproductive spawning events in average or warmer-than-average seawater temperature years. This microbanding may represent another proxy for high-resolution estimates of variance in marine palaeo-temperatures, particularly during cooler SST years.
Giant amplification in degenerate band edge slow-wave structures interacting with an electron beam
Energy Technology Data Exchange (ETDEWEB)
Othman, Mohamed A. K.; Veysi, Mehdi; Capolino, Filippo [Department of Electrical Engineering and Computer Science, University of California, Irvine, California 92697 (United States); Figotin, Alexander [Department of Mathematics, University of California, Irvine, California 92697 (United States)
2016-03-15
We propose a new amplification regime based on a synchronous operation of four degenerate electromagnetic (EM) modes in a slow-wave structure and the electron beam, referred to as super synchronization. These four EM modes arise in a Fabry-Pérot cavity when degenerate band edge (DBE) condition is satisfied. The modes interact constructively with the electron beam resulting in superior amplification. In particular, much larger gains are achieved for smaller beam currents compared to conventional structures based on synchronization with only a single EM mode. We demonstrate giant gain scaling with respect to the length of the slow-wave structure compared to conventional Pierce type single mode traveling wave tube amplifiers. We construct a coupled transmission line model for a loaded waveguide slow-wave structure exhibiting a DBE, and investigate the phenomenon of giant gain via super synchronization using the Pierce model generalized to multimode interaction.
HOM-Free Linear Accelerating Structure for e+ e- Linear Collider at C-Band
Kubo, K
2003-01-01
HOM-free linear acceleration structure using the choke mode cavity (damped cavity) is now under design for e sup + e sup - linear collider project at C-band frequency (5712 MHz). Since this structure shows powerful damping effect on most of all HOMs, there is no multibunch problem due to long range wakefields. The structure will be equipped with the microwave absorbers in each cells and also the in-line dummy load in the last few cells. The straightness tolerance for 1.8 m long structure is closer than 30 (micro)m for 25% emittance dilution limit, which can be achieved by standard machining and braising techniques. Since it has good vacuum pumping conductance through annular gaps in each cell, instabilities due to the interaction of beam with the residual-gas and ions can be minimized.
Directory of Open Access Journals (Sweden)
Yingsong Li
2013-01-01
Full Text Available A printed reconfigurable ultra-wideband (UWB monopole antenna with triple narrow band-notched characteristics is proposed for cognitive radio applications in this paper. The triple narrow band-notched frequencies are obtained using a defected microstrip structure (DMS band stop filter (BSF embedded in the microstrip feed line and an inverted π-shaped slot etched in the rectangular radiation patch, respectively. Reconfigurable characteristics of the proposed cognitive radio antenna (CRA are achieved by means of four ideal switches integrated on the DMS-BSF and the inverted π-shaped slot. The proposed UWB CRA can work at eight modes by controlling switches ON and OFF. Moreover, impedance bandwidth, design procedures, and radiation patterns are presented for analysis and explanation of this antenna. The designed antenna operates over the frequency band between 3.1 GHz and 14 GHz (bandwidth of 127.5%, with three notched bands from 4.2 GHz to 6.2 GHz (38.5%, 6.6 GHz to 7.0 GHz (6%, and 12.2 GHz to 14 GHz (13.7%. The antenna is successfully simulated, fabricated, and measured. The results show that it has wide impedance bandwidth, multimodes characteristics, stable gain, and omnidirectional radiation patterns.
Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations
International Nuclear Information System (INIS)
Loevvik, O.M.
2004-01-01
LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4 . To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (1 0 1) surfaces of LiAlH 4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH 4 complex at the surface
Bringing about matrix sparsity in linear-scaling electronic structure calculations.
Rubensson, Emanuel H; Rudberg, Elias
2011-05-01
The performance of linear-scaling electronic structure calculations depends critically on matrix sparsity. This article gives an overview of different strategies for removal of small matrix elements, with emphasis on schemes that allow for rigorous control of errors. In particular, a novel scheme is proposed that has significantly smaller computational overhead compared with the Euclidean norm-based truncation scheme of Rubensson et al. (J Comput Chem 2009, 30, 974) while still achieving the desired asymptotic behavior required for linear scaling. Small matrix elements are removed while ensuring that the Euclidean norm of the error matrix stays below a desired value, so that the resulting error in the occupied subspace can be controlled. The efficiency of the new scheme is investigated in benchmark calculations for water clusters including up to 6523 water molecules. Furthermore, the foundation of matrix sparsity is investigated. This includes a study of the decay of matrix element magnitude with distance between basis function centers for different molecular systems and different methods. The studied methods include Hartree–Fock and density functional theory using both pure and hybrid functionals. The relation between band gap and decay properties of the density matrix is also discussed. Copyright © 2010 Wiley Periodicals, Inc.
International Nuclear Information System (INIS)
Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O.
1997-01-01
Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L z 2 . The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. copyright 1997 The American Physical Society
Experimental high gradient testing of a 17.1 GHz photonic band-gap accelerator structure
Munroe, Brian J.; Zhang, JieXi; Xu, Haoran; Shapiro, Michael A.; Temkin, Richard J.
2016-03-01
We report the design, fabrication, and high gradient testing of a 17.1 GHz photonic band-gap (PBG) accelerator structure. Photonic band-gap (PBG) structures are promising candidates for electron accelerators capable of high-gradient operation because they have the inherent damping of high order modes required to avoid beam breakup instabilities. The 17.1 GHz PBG structure tested was a single cell structure composed of a triangular array of round copper rods of radius 1.45 mm spaced by 8.05 mm. The test assembly consisted of the test PBG cell located between conventional (pillbox) input and output cells, with input power of up to 4 MW from a klystron supplied via a TM01 mode launcher. Breakdown at high gradient was observed by diagnostics including reflected power, downstream and upstream current monitors and visible light emission. The testing procedure was first benchmarked with a conventional disc-loaded waveguide structure, which reached a gradient of 87 MV /m at a breakdown probability of 1.19 ×10-1 per pulse per meter. The PBG structure was tested with 100 ns pulses at gradient levels of less than 90 MV /m in order to limit the surface temperature rise to 120 K. The PBG structure reached up to 89 MV /m at a breakdown probability of 1.09 ×10-1 per pulse per meter. These test results show that a PBG structure can simultaneously operate at high gradients and low breakdown probability, while also providing wakefield damping.
International Nuclear Information System (INIS)
Ghatak, S.K.; Khanra, B.C.; Ray, D.K.
1978-01-01
The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)
DEFF Research Database (Denmark)
Domadiya, Parthkumar Gandalal; Manconi, Elisabetta; Vanali, Marcello
2016-01-01
structure. Numerical examples are presented, and results are discussed and validated experimentally. Very good agreement between the numerical and experimental models in terms of stop-bands is shown. In particular, the results show that the stop-bands obtained using a wave approach (applied to a single cell...
DEFF Research Database (Denmark)
Rasmussen, Filip Anselm; Schmidt, Per Simmendefeldt; Winther, Kirsten Trøstrup
2016-01-01
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong q dependence of the 2D dielectric function around q = 0 that calls for a much denser sa...... gap of the three prototypical 2D semiconductors, MoS2, h-BN, and phosphorene, including the effect of self-consistency at the GW0 level. The method is implemented in the open source code GPAW....
Zhao, Zongyan; Cao, Yuechan; Yi, Juan; He, Xijia; Ma, Chenshuo; Qiu, Jianbei
2012-04-23
As a promising solar-energy material, the electronic structure and optical properties of Beta phase indium sulfide (β-In(2)S(3)) are still not thoroughly understood. This paper devotes to solve these issues using density functional theory calculations. β-In(2)S(3) is found to be an indirect band gap semiconductor. The roles of its atoms at different lattice positions are not exactly identical because of the unique crystal structure. Additonally, a significant phenomenon of optical anisotropy was observed near the absorption edge. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3-5s states and S2-3p states are crucial for the composition of the band-edge electronic structure, leading to special optical properties and excellent optoelectronic performances. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
High power experimental studies of hybrid photonic band gap accelerator structures
Directory of Open Access Journals (Sweden)
JieXi Zhang
2016-08-01
Full Text Available This paper reports the first high power tests of hybrid photonic band gap (PBG accelerator structures. Three hybrid PBG (HPBG structures were designed, built and tested at 17.14 GHz. Each structure had a triangular lattice array with 60 inner sapphire rods and 24 outer copper rods sandwiched between copper disks. The dielectric PBG band gap map allows the unique feature of overmoded operation in a TM_{02} mode, with suppression of both lower order modes, such as the TM_{11} mode, as well as higher order modes. The use of sapphire rods, which have negligible dielectric loss, required inclusion of the dielectric birefringence in the design. The three structures were designed to sequentially reduce the peak surface electric field. Simulations showed relatively high surface fields at the triple point as well as in any gaps between components in the clamped assembly. The third structure used sapphire rods with small pin extensions at each end and obtained the highest gradient of 19 MV/m, corresponding to a surface electric field of 78 MV/m, with a breakdown probability of 5×10^{-1} per pulse per meter for a 100-ns input power pulse. Operation at a gradient above 20 MV/m led to runaway breakdowns with extensive light emission and eventual damage. For all three structures, multipactor light emission was observed at gradients well below the breakdown threshold. This research indicated that multipactor triggered at the triple point limited the operational gradient of the hybrid structure.
Exciton spectra and energy band structure of Cu{sub 2}ZnSiSe{sub 4}
Energy Technology Data Exchange (ETDEWEB)
Guc, M., E-mail: gmax@phys.asm.md [Institute of Applied Physics, Academy of Sciences of Moldova, Academiei Str. 5, Chisinau MD 2028, Republic of Moldova (Moldova, Republic of); Levcenko, S. [Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Dermenji, L. [Institute of Applied Physics, Academy of Sciences of Moldova, Academiei Str. 5, Chisinau MD 2028, Republic of Moldova (Moldova, Republic of); Gurieva, G. [Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Schorr, S. [Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Free University Berlin, Institute of Geological Sciences, Malteserstr. 74-100, Berlin (Germany); Syrbu, N.N. [Technical University of Moldova, Chisinau MD-2004, Republic of Moldova (Moldova, Republic of); Arushanov, E. [Institute of Applied Physics, Academy of Sciences of Moldova, Academiei Str. 5, Chisinau MD 2028, Republic of Moldova (Moldova, Republic of)
2014-02-25
Highlights: • Reflection spectra of Cu{sub 2}ZnSiSe{sub 4} were studied for E ⊥ c and E || c light polarizations. • Four excitonic series are revealed in the reflection spectra at 10 K. • Model of exciton dispersion and the presence of a dead-layer. • Exciton Rydberg energies and free carriers effective masses were calculated. • Reflectivity for E ⊥ c and E || c were analyzed in the region 3–6 eV at 300 K. -- Abstract: Exciton spectra are studied in Cu{sub 2}ZnSiSe{sub 4} single crystals at 10 and 300 K by means of reflection spectroscopy. The exciton parameters, dielectric constant and free carriers effective masses are deduced from experimental spectra by calculations in the framework of a model taking into account the spatial dispersion and the presence of a dead-layer. The structure found in the reflectivity was analyzed and related to the theoretical electronic band structure of close related Cu{sub 2}ZnSiS{sub 4} semiconductor.
Lamé polynomials, hyperelliptic reductions and Lamé band structure.
Maier, Robert S
2008-03-28
The band structure of the Lamé equation, viewed as a one-dimensional Schrödinger equation with a periodic potential, is studied. At integer values of the degree parameter l, the dispersion relation is reduced to the l=1 dispersion relation, and a previously published l=2 dispersion relation is shown to be partly incorrect. The Hermite-Krichever Ansatz, which expresses Lamé equation solutions in terms of l=1 solutions, is the chief tool. It is based on a projection from a genus-l hyperelliptic curve, which parametrizes solutions, to an elliptic curve. A general formula for this covering is derived, and is used to reduce certain hyperelliptic integrals to elliptic ones. Degeneracies between band edges, which can occur if the Lamé equation parameters take complex values, are investigated. If the Lamé equation is viewed as a differential equation on an elliptic curve, a formula is conjectured for the number of points in elliptic moduli space (elliptic curve parameter space) at which degeneracies occur. Tables of spectral polynomials and Lamé polynomials, i.e. band-edge solutions, are given. A table in the earlier literature is corrected.
Dual Band-Notched Microstrip-Fed Vivaldi Antenna Utilizing Compact EBG Structures
Directory of Open Access Journals (Sweden)
K. A. Alshamaileh
2015-01-01
Full Text Available We propose an ultra-wideband (UWB antipodal Vivaldi antenna (AVA with high-Q stopband characteristics based on compact electromagnetic bandgap (EBG structures. First, an AVA is designed and optimized to operate over an UWB spectrum. Then, two pairs of EBG cells are introduced along the antenna feed line to suppress the frequency components at 3.6–3.9 and 5.6–5.8 GHz (i.e., WiMAX and ISM bands, resp.. Simulated and measured results show a voltage standing wave ratio (VSWR below 2 for the entire 3.1–10.6 GHz band with high attenuation at the two selected subbands. This simple yet effective approach eliminates the need to deform the antenna radiators with slots/parasitic elements or comprise multilayer substrates. Furthermore, the flexibility it offers in terms of controlling both the number and locations of the band-reject frequencies is advantageous for antennas with nonuniform flares as in the AVA.
Microscopic bosonization of band structures: x-ray processes beyond the Fermi edge
Snyman, Izak; Florens, Serge
2017-11-01
Bosonization provides a powerful analytical framework to deal with one-dimensional strongly interacting fermion systems, which makes it a cornerstone in quantum many-body theory. However, this success comes at the expense of using effective infrared parameters, and restricting the description to low energy states near the Fermi level. We propose a radical extension of the bosonization technique that overcomes both limitations, allowing computations with microscopic lattice Hamiltonians, from the Fermi level down to the bottom of the band. The formalism rests on the simple idea of representating the fermion kinetic term in the energy domain, after which it can be expressed in terms of free bosonic degrees of freedom. As a result, one- and two-body fermionic scattering processes generate anharmonic boson-boson interactions, even in the forward channel. We show that up to moderate interaction strengths, these non-linearities can be treated analytically at all energy scales, using the x-ray emission problem as a showcase. In the strong interaction regime, we employ a systematic variational solution of the bosonic theory, and obtain results that agree quantitatively with an exact diagonalization of the original one-particle fermionic model. This provides a proof of the fully microscopic character of bosonization, on all energy scales, for an arbitrary band structure. Besides recovering the known x-ray edge singularity at the emission threshold, we find strong signatures of correlations even at emission frequencies beyond the band bottom.
Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry
Dean, D.J.; Hagen, G.; Hjorth-Jensen, M.; Kowalski, K.; Papenbrock, T.; Piecuch, P.; Wloch, M.
2005-01-01
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model space and other truncated shell-model calculations shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei, with much less computational effort than traditional large-scale shell-model approaches. Unless truncations are made, for nuclei like 16O, full-fledged shell-model calculations with four or more major shells are not possible. However, these and even larger systems can be studied with the coupled cluster methods due to the polynomial rather than factorial scaling inherent in standard shell-model studies. This makes the coupled cluster approaches, developed in quantum chemistry, viable methods for describing weakly bound systems of interest for future nuclear facilities...
Ding, Yi; Wang, Yanli
2015-01-01
Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α-graphyne (referred to as silicyne and germanyne). It is found that the elemental silicyne and germanyne sheets are energetically unfavourable. However, after the C-substitution, the hybrid graphyne-like sheets (c-silicyne/c-germanyne) possess robust energetic and dynamical stabilities. Different from silicene and germanene, c-silicyne is a flat sheet, and c-germanyne is buckled with a distinct half-hilled conformation. Such asymmetric buckling structure causes the semiconducting behaviour into c-germanyne. While in c-silicyne, the semimetallic Dirac-like property is kept at the nonmagnetic state, but a spontaneous antiferromagnetism produces the massive Dirac fermions and opens a sizeable gap between Dirac cones. A tensile strain can further enhance the antiferromagnetism, which also linearly modulates the gap value without altering the direct-bandgap feature. Through strain engineering, c-silicyne can form a type-II band alignment with the MoS 2 sheet. The combined c-silicyne/MoS 2 nanostructure has a high power conversion efficiency beyond 20% for photovoltaic solar cells, enabling a fascinating utilization in the fields of solar energy and nano-devices.
Silicon-based photocells of enhanced spectral sensitivity with nano-sized graded band gap structures
International Nuclear Information System (INIS)
Bakhadyrkhanov, M.K.; Isamov, S.B.; Iliev, K.M. et al.
2014-01-01
Photoelectric properties of monocrystalline silicon with multiply charged nanoclusters are studied that generate 'silicon clusters', i.e., nano-sized graded band gap structures. Multiply charged nanoclusters of manganese atoms strongly influence the photoelectric properties of monocrystalline silicon and expand the range of spectral sensitivity up to 8 μm; the photoelectric sensitivity reaches ∼10 9 . Conditions occur for the emergence of photo-emf in such a material in the infrared region when hν< E g . The obtained experimental data expand the functional capabilities for the application of silicon with multiply charged impurity atoms. (authors)
A multi-mesh finite element method for phase-field based photonic band structure optimization
Wu, Shengyang; Hu, Xianliang; Zhu, Shengfeng
2018-03-01
A novel finite element method with multiple meshes is proposed, which is applied to solve the phase-field models for photonic band structures optimization. In our approach, fine meshes are used for the phase field evolution, which allows fine resolution for shape representations. The coarse meshes are adopted for the finite element analysis of the state equation. Such a multi-mesh approach could save a considerable amount of computational costs. Numerical convergence is illustrated through comparisons between our computational results and benchmarks. The efficiency and robustness of the multi-mesh approach are also shown.
Effect of edge defects on band structure of zigzag graphene nanoribbons
Wadhwa, Payal; Kumar, Shailesh; Dhilip Kumar, T. J.; Shukla, Alok; Kumar, Rakesh
2018-04-01
In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp3 to sp2 hybridized carbon atoms. On the basis of theoretical analyses, bandgap values of ZGNRs are found to be strongly dependent on the relative arrangement of sp3 to sp2 hybridized carbon atoms at the edges for a defect concentration; so the findings would greatly help in understanding the bandgap of nanoribbons for their electronic applications.
International Nuclear Information System (INIS)
Leszczynski, J; Da Ros, V; Lenoir, B; Dauscher, A; Candolfi, C; Masschelein, P; Hejtmanek, J; Kutorasinski, K; Tobola, J; Smith, R I; Stiewe, C; Müller, E
2013-01-01
The thermoelectric and thermodynamic properties of polycrystalline In x Co 4 Sb 12 (0.0 ⩽ x ⩽ 0.26) skutterudites were investigated and analysed between 2 and 800 K by means of electrical resistivity, thermopower, thermal conductivity and specific heat measurements. Hall effect, sound velocity and thermal expansion measurements were also made in order to gain insights into the transport and elastic properties of these compounds. The impact of the In filling on the crystal structure as well as the thermal dynamics of the In atoms were tracked down to 4 K using powder neutron diffraction experiments. Analyses of the transport data were compared with the evolution of the electronic band structure with x determined theoretically within the Korringa–Kohn–Rostoker method with the coherent potential approximation. These calculations indicate that In gives rise to a remarkably large p-like density of states located at the conduction band edge. The electrical properties show typical trends of heavily doped semiconductors regardless of the In content. The thermal transport in CoSb 3 is strongly influenced by the presence of In in the voids of the crystal structure resulting in a drop in the lattice thermal conductivity values in the whole temperature range. The low value of the Grüneisen parameter suggests that this decrease mainly originates from enhanced mass-fluctuations and point-defect scattering mechanisms. The highest thermoelectric figure of merit ZT ∼ 1.0 at 750 K was achieved at the maximum In filling fraction, i.e. for x = 0.26. (paper)
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
Ab-initio calculations of electronic, transport, and structural properties of boron phosphide
Energy Technology Data Exchange (ETDEWEB)
Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.; Malozovsky, Y.; Zhao, G. L.; Bagayoko, D., E-mail: diola-bagayoko@subr.edu [Department of Physics, Southern University and A and M College, Baton Rouge, Louisiana 70813 (United States)
2014-09-14
We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.
The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique
Energy Technology Data Exchange (ETDEWEB)
Sutherland, Kevin Jerome [Iowa State Univ., Ames, IA (United States)
2001-06-27
Over the last ten years, photonic band gap (PBG) theory and technology have become an important area of research because of the numerous possible applications ranging from high-efficiency laser diodes to optical circuitry. This research concentrates on reducing the length scale in the fabrication of layered photonic band gap structures and developing procedures to improve processing consistency. Various procedures and materials have been used in the fabrication of layered PBG structures. This research focused on an economical micro transfer molding approach to create the final PBG structure. A poly dimethylsiloxane (PDMS) rubber mold was created from a silicon substrate. It was filled with epoxy and built layer-by-layer to create a 3-D epoxy structure. This structure was infiltrated with nanoparticle titania or a titania sol-gel, then fired to remove the polymer mold, leaving a monolithic ceramic inverse of the epoxy structure. The final result was a lattice of titania rolds that resembles a face-centered tetragonal structure. The original intent of this research was to miniaturize this process to a bar size small enough to create a photonic band gap for wavelengths of visible electro-magnetic radiation. The factor limiting progress was the absence of a silicon master mold of small enough dimensions. The Iowa State Microelectronics Research Center fabricated samples with periodicities of 2.5 and 1.0 microns with the existing technology, but a sample was needed on the order of 0.3 microns or less. A 0.4 micron sample was received from Sandia National Laboratory, which was made through an electron beam lithography process, but it contained several defects. The results of the work are primarily from the 2.5 and 1.0 micron samples. Most of the work focused on changing processing variables in order to optimize the infiltration procedure for the best results. Several critical parameters were identified, ranging from the ambient conditions to the specifics of the
Energy Technology Data Exchange (ETDEWEB)
Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)
2012-07-01
We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.
Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu
2017-07-01
The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Montalvao, Rinaldo W.; De Simone, Alfonso; Vendruscolo, Michele
2012-01-01
Residual dipolar couplings (RDCs) have the potential of providing detailed information about the conformational fluctuations of proteins. It is very challenging, however, to extract such information because of the complex relationship between RDCs and protein structures. A promising approach to decode this relationship involves structure-based calculations of the alignment tensors of protein conformations. By implementing this strategy to generate structural restraints in molecular dynamics simulations we show that it is possible to extract effectively the information provided by RDCs about the conformational fluctuations in the native states of proteins. The approach that we present can be used in a wide range of alignment media, including Pf1, charged bicelles and gels. The accuracy of the method is demonstrated by the analysis of the Q factors for RDCs not used as restraints in the calculations, which are significantly lower than those corresponding to existing high-resolution structures and structural ensembles, hence showing that we capture effectively the contributions to RDCs from conformational fluctuations.
Numerical calculations of effective elastic properties of two cellular structures
International Nuclear Information System (INIS)
Tuncer, Enis
2005-01-01
Young's moduli of regular two-dimensional truss-like and eye-shaped structures are simulated using the finite element method. The structures are idealizations of soft polymeric materials used in ferro-electret applications. In the simulations, the length scales of the smallest representative units are varied, which changes the dimensions of the cell walls in the structures. A power-law expression with a quadratic as the exponent term is proposed for the effective Young's moduli of the systems as a function of the solid volume fraction. The data are divided into three regions with respect to the volume fraction: low, intermediate and high. The parameters of the proposed power-law expression in each region are later represented as a function of the structural parameters, the unit-cell dimensions. The expression presented can be used to predict a structure/property relationship in materials with similar cellular structures. The contribution of the cell-wall thickness to the elastic properties becomes significant at concentrations >0.15. The cell-wall thickness is the most significant factor in predicting the effective Young's modulus of regular cellular structures at high volume fractions of solid. At lower concentrations of solid, the eye-shaped structure yields a lower Young's modulus than a truss-like structure with similar anisotropy. Comparison of the numerical results with those of experimental data for poly(propylene) show good agreement regarding the influence of cell-wall thickness on elastic properties of thin cellular films
Spectral-Product Methods for Electronic Structure Calculations (Preprint)
National Research Council Canada - National Science Library
Langhoff, P. W; Mills, J. E; Boatz, J. A
2006-01-01
.... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...
Spectral-Product Methods for Electronic Structure Calculations (Postprint)
National Research Council Canada - National Science Library
Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A
2007-01-01
.... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...
Calculation of hybrid joints used in modern aerospace structures
Directory of Open Access Journals (Sweden)
Marcel STERE
2011-12-01
Full Text Available The state – of - the art of aeronautical structures show that parts are manufactured and subsequently assembled with the use of fasteners and/ or bonding. Adhesive bonding is a key technology to low weight, high fatigue resistance, robustness and an attractive design for cost structures.The paper results resolve significant problems for two groups of end-users:1 for the aerospace design office: a robust procedure for the design of the hybrid joint structural components;2 for the aeronautical repair centres: a useful procedure for structural design and analysis with significant cost savings.
Atomic structure calculations using the relativistic random phase approximation
International Nuclear Information System (INIS)
Cheng, K.T.; Johnson, W.R.
1981-01-01
A brief review is given for the relativistic random phase approximation (RRPA) applied to atomic transition problems. Selected examples of RRPA calculations on discrete excitations and photoionization are given to illustrate the need of relativistic many-body theories in dealing with atomic processes where both relativity and correlation are important
Ab initio calculations and modelling of atomic cluster structure
DEFF Research Database (Denmark)
Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.
2004-01-01
framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....
Calculation of hyperfine structure constants of small molecules using ...
Indian Academy of Sciences (India)
SUDIP SASMALa, KAUSHIK TALUKDARb, MALAYA K NAYAKc, NAYANA VAVALa and. SOURAV PALb,∗ ... Abstract. The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular .... subscript c means only the connected terms exist in the contraction between HN ...
STATUS OF X-BAND STANDING WAVE STRUCTURE STUDIES AT SLAC
International Nuclear Information System (INIS)
Dolgashev, Valery A.
2003-01-01
The linacs proposed for the Next Linear Collider (NLC) and Japanese Linear Collider (JLC) would contain several thousand X-Band accelerator structures that would operate at a loaded gradient of 50 MV/m. An extensive experimental and theoretical program is underway at SLAC, FNAL and KEK to develop structures that reliably operate at this gradient. The development of standing wave structures is a part of this program. The properties of standing wave structures allow them to operate at the loaded gradient in contrast to traveling wave structures that need conditioning to the unloaded gradient (65 MV/m for NLC/JLC). The gradients in the standing structures tested thus far have been limited by input coupler breakdowns. The behavior of these breakdowns is consistent with a model of pulsed heating due to high magnetic fields. New input couplers have been designed to reduce maximum magnetic fields. This paper discusses design considerations related to high power performance, wakefield suppression and results of high power tests of prototype standing wave structures
Self-consistent calculation of atomic structure for mixture
International Nuclear Information System (INIS)
Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping
2000-01-01
Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed
Spek, Anthony L
2015-01-01
The completion of a crystal structure determination is often hampered by the presence of embedded solvent molecules or ions that are seriously disordered. Their contribution to the calculated structure factors in the least-squares refinement of a crystal structure has to be included in some way. Traditionally, an atomistic solvent disorder model is attempted. Such an approach is generally to be preferred, but it does not always lead to a satisfactory result and may even be impossible in cases where channels in the structure are filled with continuous electron density. This paper documents the SQUEEZE method as an alternative means of addressing the solvent disorder issue. It conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL [Sheldrick (2015). Acta Cryst. C71. In the press] and other refinement programs that accept externally provided fixed contributions to the calculated structure factors. The PLATON SQUEEZE tool calculates the solvent contribution to the structure factors by back-Fourier transformation of the electron density found in the solvent-accessible region of a phase-optimized difference electron-density map. The actual least-squares structure refinement is delegated to, for example, SHELXL. The current versions of PLATON SQUEEZE and SHELXL now address several of the unnecessary complications with the earlier implementation of the SQUEEZE procedure that were a necessity because least-squares refinement with the now superseded SHELXL97 program did not allow for the input of fixed externally provided contributions to the structure-factor calculation. It is no longer necessary to subtract the solvent contribution temporarily from the observed intensities to be able to use SHELXL for the least-squares refinement, since that program now accepts the solvent contribution from an external file (.fab file) if the ABIN instruction is used. In addition, many twinned structures containing disordered solvents are now also
Fermi surface changes in dilute magnesium alloys: a pseudopotential band structure model
International Nuclear Information System (INIS)
Fung, W.K.
1976-01-01
The de Haas-van Alphen effect has been used to study the Fermi surface of pure magnesium and its dilute alloys containing lithium and indium. The quantum oscillations in magnetization were detected by means of a torque magnetometer in magnetic field up to 36 kilogauss and temperature range of 4.2 0 to 1.7 0 K. The results provide information on the effects of lithium and indium solutes on the Fermi surface of magnesium in changes of extremal cross sections and effective masses as well as the relaxation times associated with the orbits. The nonlocal pseudopotential model proposed by Kimball, Stark and Mueller has been fitted to the Fermi surface of magnesium and extended to include the dilute alloys, fitting all the observed de Haas-van Alphen frequencies with an accuracy of better than 1 percent. A modified rigid band interpretation including both Fermi energy and local band edge changes computed from the model, gives an overall satisfactory description of the observed frequency shifts. With the pseudo-wavefunctions provided by the nonlocal model, the relaxation times in terms of Dingle temperatures for several orbits have been predicted using Sorbello's multiple-plane-wave phase shift model. The calculation with phase shifts obtained from a model potential yields a greater anisotropy than has been observed experimentally, while a two-parameter phase shift model provides a good fit to the experimental results
Gomez-Pilar, Javier; de Luis-García, Rodrigo; Lubeiro, Alba; de Uribe, Nieves; Poza, Jesús; Núñez, Pablo; Ayuso, Marta; Hornero, Roberto; Molina, Vicente
2018-01-01
Spectral entropy (SE) allows comparing task-related modulation of electroencephalogram (EEG) between patients and controls, i.e. spectral changes of the EEG associated to task performance. A SE modulation deficit has been replicated in different schizophrenia samples. To investigate the underpinnings of SE modulation deficits in schizophrenia, we applied graph-theory to EEG recordings during a P300 task and fractional anisotropy (FA) data from diffusion tensor imaging in 48 patients (23 first episodes) and 87 healthy controls. Functional connectivity was assessed from phase-locking values among sensors in the theta band, and structural connectivity was based on FA values for the tracts connecting pairs of regions. From those data, averaged clustering coefficient (CLC), characteristic path-length (PL) and connectivity strength (CS, also known as density) were calculated for both functional and structural networks. The corresponding functional modulation values were calculated as the difference in SE and CLC, PL and CS between the pre-stimulus and response windows during the task. The results revealed a higher functional CS in the pre-stimulus window in patients, predictive of smaller modulation of SE in this group. The amount of increase in theta CS from pre-stimulus to response related to SE modulation in patients and controls. Structural CLC was associated with SE modulation in the patients. SE modulation was predictive of negative symptoms, whereas CLC and PL modulation was associated with cognitive performance in the patients. These results support that a hyperactive functional connectivity and/or structural connective deficits in the patients hamper the dynamical modulation of connectivity underlying cognition.
Product fine-structure resolved photodissociation dynamics: The A band of H2O
International Nuclear Information System (INIS)
Zhou, Linsen; Xie, Daiqian; Sun, Zhigang; Guo, Hua
2014-01-01
The photodissociation dynamics of H 2 O in its first absorption band is investigated on an accurate potential energy surface based on a large number of high-level ab initio points. Several ro-vibrational states of the parent molecule are considered. Different from most previous theoretical studies, the spin-orbit and Λ-doublet populations of the open-shell OH fragment are reported from full-dimensional wave packet calculations. The populations of the two spin-orbit manifolds are in most cases close to the statistical limit, but the Λ-doublet is dominated by the A ″ component, thanks largely to the fast in-plane dissociation of H 2 O(A ~1 A ′′ ). Comparisons with experimental data and a Franck-Condon model are generally very good, although some discrepancies exist
Band structure of topological insulators from noise measurements in tunnel junctions
Energy Technology Data Exchange (ETDEWEB)
Cascales, Juan Pedro, E-mail: juanpedro.cascales@uam.es; Martínez, Isidoro; Aliev, Farkhad G., E-mail: farkhad.aliev@uam.es [Dpto. Fisica Materia Condensada C3, Instituto Nicolas Cabrera (INC), Condensed Matter Physics Institute (IFIMAC), Universidad Autonoma de Madrid, Madrid 28049 (Spain); Katmis, Ferhat; Moodera, Jagadeesh S. [Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Chang, Cui-Zu [Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Guerrero, Rubén [Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, 28049 Madrid (Spain)
2015-12-21
The unique properties of spin-polarized surface or edge states in topological insulators (TIs) make these quantum coherent systems interesting from the point of view of both fundamental physics and their implementation in low power spintronic devices. Here we present such a study in TIs, through tunneling and noise spectroscopy utilizing TI/Al{sub 2}O{sub 3}/Co tunnel junctions with bottom TI electrodes of either Bi{sub 2}Te{sub 3} or Bi{sub 2}Se{sub 3}. We demonstrate that features related to the band structure of the TI materials show up in the tunneling conductance and even more clearly through low frequency noise measurements. The bias dependence of 1/f noise reveals peaks at specific energies corresponding to band structure features of the TI. TI tunnel junctions could thus simplify the study of the properties of such quantum coherent systems that can further lead to the manipulation of their spin-polarized properties for technological purposes.
Babitski, V. S.; Callegari, Th.; Simonchik, L. V.; Sokoloff, J.; Usachonak, M. S.
2017-08-01
The ability to use plasma columns of pulse discharges in argon at atmospheric pressure to form a one-dimensional electromagnetic band gap structure (or electromagnetic crystal) in the X-band waveguide is demonstrated. We show that a plasma electromagnetic crystal attenuates a microwave propagation in the stopband more than by 4 orders of magnitude. In order to obtain an effective control of the transmission spectrum comparable with a metallic regular structure, the electron concentration in plasma inhomogeneities should vary within the range from 1014 cm-3 to 1016 cm-3, while gas temperature and mean electron energy must be in the range of 2000 K and 0.5 eV, respectively, to lower electron collision frequency around 1010 s-1. We analyze in detail the time evolution response of the electromagnetic crystal according to the plasma parameters for the duration of the discharge. The interest of using atmospheric pressure discharges is to increase the microwave breakdown threshold in discharge volumes, whereby it becomes possible to perform dynamic control of high power microwaves.
Handbook of the band structure of elemental solids from Z = 1 to Z = 112
Papaconstantopoulos, Dimitris A
2015-01-01
This handbook presents electronic structure data and tabulations of Slater-Koster parameters for the whole periodic table. This second edition presents data sets for all elements up to Z = 112, Copernicium, whereas the first edition contained only 53 elements. In this new edition, results are given for the equation of state of the elements together with the parameters of a Birch fit, so that the reader can regenerate the results and derive additional information, such as Pressure-Volume relations and variation of Bulk Modulus with Pressure. For each element, in addition to the equation of state, the energy bands, densities of states, and a set of tight-binding parameters is provided. For a majority of elements, the tight-binding parameters are presented for both a two- and three-center approximation. For the hcp structure, new three-center tight-binding results are given. Other new material in this edition include: energy bands and densities of states of all rare-earth metals, a discussion of the McMillan-Gas...
Stephenson, Anna; Gomes, Kenjiro K.; Ko, Wonhee; Mar, Warren; Manoharan, Hari C.
2014-03-01
Molecular graphene is a nanoscale artificial lattice composed of carbon monoxide molecules arranged one by one, realizing a dream of exploring exotic quantum materials by design. This assembly is done by atomic manipulation with a scanning tunneling microscope (STM) on a Cu(111) surface. To directly probe the transformation of normal surface state electrons into massless Dirac fermions, we map the momentum space dispersion through the Fourier analysis of quasiparticle scattering maps acquired at different energies with the STM. The Fourier analysis not only bridges the real-space and momentum-space data but also reveals the chiral nature of those quasiparticles, through a set of selection rules of allowed scattering involving the pseudospin and valley degrees of freedom. The graphene-like band structure can be reshaped with simple alterations to the lattice, such as the addition of a strain. We analyze the effect on the momentum space band structure of multiple types of strain on our system. Supported by DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under contract DE-AC02-76SF00515.
Nuclear structure calculations in the dynamic-interaction propagator approach
International Nuclear Information System (INIS)
Engelbrecht, C.A.; Hahne, F.J.W.; Heiss, W.D.
1978-01-01
The dynamic-interaction propagator approach provides a natural method for the handling of energy-dependent effective two-body interactions induced by collective excitations of a many-body system. In this work this technique is applied to the calculation of energy spectra and two-particle strengths in mass-18 nuclei. The energy dependence is induced by the dynamic exchange of the lowest 3 - octupole phonon in O 16 , which is described within a normal static particle-hole RPA. This leads to poles in the two-body self-energy, which can be calculated if other fermion lines are restricted to particle states. The two-body interaction parameters are chosen to provide the correct phonon energy and reasonable negative-parity mass-17 and positive-parity mass-18 spectra. The fermion lines must be dressed consistently with the same exchange phonon to avoid redundant solutions or ghosts. The negative-parity states are then calculated in a parameter-free way which gives good agreement with the observed spectra [af
International Nuclear Information System (INIS)
M. Gross
2004-01-01
The purpose of this scientific analysis is to define the sampled values of stochastic (random) input parameters for (1) rockfall calculations in the lithophysal and nonlithophysal zones under vibratory ground motions, and (2) structural response calculations for the drip shield and waste package under vibratory ground motions. This analysis supplies: (1) Sampled values of ground motion time history and synthetic fracture pattern for analysis of rockfall in emplacement drifts in nonlithophysal rock (Section 6.3 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (2) Sampled values of ground motion time history and rock mechanical properties category for analysis of rockfall in emplacement drifts in lithophysal rock (Section 6.4 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (3) Sampled values of ground motion time history and metal to metal and metal to rock friction coefficient for analysis of waste package and drip shield damage to vibratory motion in ''Structural Calculations of Waste Package Exposed to Vibratory Ground Motion'' (BSC 2004 [DIRS 167083]) and in ''Structural Calculations of Drip Shield Exposed to Vibratory Ground Motion'' (BSC 2003 [DIRS 163425]). The sampled values are indices representing the number of ground motion time histories, number of fracture patterns and rock mass properties categories. These indices are translated into actual values within the respective analysis and model reports or calculations. This report identifies the uncertain parameters and documents the sampled values for these parameters. The sampled values are determined by GoldSim V6.04.007 [DIRS 151202] calculations using appropriate distribution types and parameter ranges. No software development or model development was required for these calculations. The calculation of the sampled values allows parameter uncertainty to be incorporated into the rockfall and structural response calculations that support development of the seismic scenario for the
Time-resolved ARPES at LACUS: Band Structure and Ultrafast Electron Dynamics of Solids.
Crepaldi, Alberto; Roth, Silvan; Gatti, Gianmarco; Arrell, Christopher A; Ojeda, José; van Mourik, Frank; Bugnon, Philippe; Magrez, Arnaud; Berger, Helmuth; Chergui, Majed; Grioni, Marco
2017-05-31
The manipulation of the electronic properties of solids by light is an exciting goal, which requires knowledge of the electronic structure with energy, momentum and temporal resolution. Time- and angle-resolved photoemission spectroscopy (tr-ARPES) is the most direct probe of the effects of an optical excitation on the band structure of a material. In particular, tr-ARPES in the extreme ultraviolet (VUV) range gives access to the ultrafast dynamics over the entire Brillouin zone. VUV tr-ARPES experiments can now be performed at the ASTRA (ARPES Spectrometer for Time-Resolved Applications) end station of Harmonium, at LACUS. Its capabilities are illustrated by measurements of the ultrafast electronic response of ZrSiTe, a novel topological semimetal characterized by linearly dispersing states located at the Brillouin zone boundary.
Wu, Z.; Zheng, Y.; Wang, K. W.
2018-02-01
We present an approach to achieve adaptable band structures and nonreciprocal wave propagation by exploring and exploiting the concept of metastable modular metastructures. Through studying the dynamics of wave propagation in a chain composed of finite metastable modules, we provide experimental and analytical results on nonreciprocal wave propagation and unveil the underlying mechanisms that facilitate such unidirectional energy transmission. In addition, we demonstrate that via transitioning among the numerous metastable states, the proposed metastructure is endowed with a large number of bandgap reconfiguration possibilities. As a result, we illustrate that unprecedented adaptable nonreciprocal wave propagation can be realized using the metastable modular metastructure. Overall, this research elucidates the rich dynamics attainable through the combinations of periodicity, nonlinearity, spatial asymmetry, and metastability and creates a class of adaptive structural and material systems capable of realizing tunable bandgaps and nonreciprocal wave transmissions.
Engineering design and fabrication of tapered damped X-Band accelerating structures
Solodko, A; Gudkov, D; Riddone, G; Grudiev, A; Atieh, S; Taborelli, M
2011-01-01
The accelerating structures (AS) are one of the main components of the Compact LInear Collider (CLIC), under study at CERN. Each accelerating structure contains about 30 copper discs, which form the accelerating cavity. The requirements of different technical systems, such as vacuum and cooling, have to be considered during the engineering design. A fully featured AS is very challenging and requires several technologies. Different damping methods, waveguides, vacuum manifolds, slots and chokes, result in various design configurations. In the CLIC AS each cell is damped by means of four waveguides coupled to the cell. The vacuum manifolds combine a number of functions such as damping, vacuum pumping and cooling. A silicon carbide absorber, fixed inside of each manifold, is required for effective damping of Higher Order Modes (HOMs). This paper describes the engineering design of the X-band AS with damping material, and focuses on few technical solutions.
Energy Technology Data Exchange (ETDEWEB)
Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
2012-04-15
Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.
Wu, C F
2004-01-01
Mafia code has been used to calculate the RF properties versus the geometric parameters and dielectric permittivity of the X-band (f=9.37 GHz) hybrid dielectric-iris-loaded travelling accelerating structure. The simulation results show that when the range of the permittivity is about 59 and the geometric parameters are optimized, the new structure may have lower ratio (about 1) of peak surface electric field at the iris to axial accelerating electric field , while r, Q, r/Q of the new structure being comparable to iris-loaded accelerating structure. The experimental investigation of the permittivity of the dielectric (ceramic)has been made by using the cavity perturbation technique. The results show that the permittivity of the ceramic is about 5.8 at the X-band and its stability is good.The above results will be applied to the design of the new accelerating structure, which may be a potential candidate of high gradient Linear accelerator.
Structure-dynamic model verification calculation of PWR 5 tests
International Nuclear Information System (INIS)
Engel, R.
1980-02-01
Within reactor safety research project RS 16 B of the German Federal Ministry of Research and Technology (BMFT), blowdown experiments are conducted at Battelle Institut e.V. Frankfurt/Main using a model reactor pressure vessel with a height of 11,2 m and internals corresponding to those in a PWR. In the present report the dynamic loading on the pressure vessel internals (upper perforated plate and barrel suspension) during the DWR 5 experiment are calculated by means of a vertical and horizontal dynamic model using the CESHOCK code. The equations of motion are resolved by direct integration. (orig./RW) [de
Microscopic nuclear structure calculations with modern meson-exchange potentials
International Nuclear Information System (INIS)
Hjort-Jensen, M.; Osnes, E.; Muether, H.; Schmid, K.W.; Kuo, T.T.S.
1990-07-01
The report presents the results of microscopic nuclear shell-model calculations using three different nucleon-nucleon potentials. These are the phenomenological Reid-Soft-Core potential and the meson-exchange potentials of the Paris and the Bonn groups. It is found that the Bonn potential yields sd-shell matrix elements which are more attractive than those obtained with the Reid or the Paris potentials. The harmonic-oscillator matrix elements of the Bonn potential are also in better agreement with the empirically derived matrix elements of Wildenthal. The implications are discussed. 27 refs., 4 figs., 1 tab
Molecular-Field Calculation of the Magnetic Structure in Erbium
DEFF Research Database (Denmark)
Jensen, J.
1976-01-01
A molecular-field calculation of the magnetic configurations in Er is found to reproduce the neutron diffraction results of the three different magnetic phases and to give a reasonable fit to the magnetization data at 4.2K. The two-ion coupling is considered to be described by the inter......-planar coupling parameters deduced from the dispersion of the spin waves in the low temperature conical phases. The four (effective) crystal-field parameters are determined by the fit to the experimental data. Projecting the magnetic moments present in the intermediate phase of Er (18-52.4K) to a common origin...
Monitoring of Forest Structure Dynamics by Means of L-Band SAR Tomography
Directory of Open Access Journals (Sweden)
Victor Cazcarra-Bes
2017-11-01
Full Text Available Synthetic Aperture Radar Tomography (TomoSAR allows the reconstruction of the 3D reflectivity of natural volume scatterers such as forests, thus providing an opportunity to infer structure information in 3D. In this paper, the potential of TomoSAR data at L-band to monitor temporal variations of forest structure is addressed using simulated and experimental datasets. First, 3D reflectivity profiles were extracted by means of TomoSAR reconstruction based on a Compressive Sensing (CS approach. Next, two complementary indices for the description of horizontal and vertical forest structure were defined and estimated by means of the distribution of local maxima of the reconstructed reflectivity profiles. To assess the sensitivity and consistency of the proposed methodology, variations of these indices for different types of forest changes in simulated as well as in real scenarios were analyzed and assessed against different sources of reference data: airborne Lidar measurements, high resolution optical images, and forest inventory data. The forest structure maps obtained indicated the potential to distinguish between different forest stages and the identification of different types of forest structure changes induced by logging, natural disturbance, or forest management.
Dispersive and resonant properties of finite one-dimensional photonic band gap structures
Bowden, C. M.; Scalora, Michael; Bloemer, Mark J.; Sibilia, Concita; D'Aguanno, Giuseppe; Centini, Marco; Bertolotti, Mario
2000-06-01
The report is a review of work one-dimensional photonic band gap (PBG) materials, carried out by the Quantum Optics Group at the US Army Aviation and Missile Command during the past few years. This work has benefited from national and international collaborations between academic, industrial, and governmental research organizations. The research effort has benefited from a multifaceted approach that combined innovative, theoretical methods with fabrication techniques in order to address the physics of structures of finite length, i.e., the description of spatio-temporal linear and nonlinear dynamics and boundary conditions. In this work we will review what we consider three major breakthroughs: (a) the discovery of transparent metals; (b) discovery of critical phase matching conditions in PBG structures for second harmonic and nonlinear frequency conversion; (c) development of a PBG true time delay device. Our report addresses linear and nonlinear wave propagation in PBG materials, one-dimensional structures in particular. Most investigators generally address two and three-dimensional structures. We choose one-dimensional systems because in the past they have proven to be quite challenging and have pointed the way to the new physical phenomena that are the subject of this report. In addition, one-dimensional systems can be used as a blueprint for higher dimensional structures, where the work is necessarily much more computationally intensive, and the physics much less transparent as a result.
Crystal growth, structure, and electronic band structure of tetracene-TCNQ
Buurma, A. J. C.; Jurchescu, O. D.; Shokaryev, I.; Baas, J.; Meetsma, A.; de Wijs, G. A.; de Groot, R. A.; Palstra, T. T. M.
2007-01-01
We have grown the charge-transfer salt of the electron acceptor 7,7,8,8-tetracyanoquinodimethane (TCNQ) and the electron donor tetracene using physical vapor transport. The crystal structure was solved by singlecrystal X-ray diffraction and the symmetry was found to be triclinic (space group PT).
Calculation of hyperfine structure constants of small molecules using ...
Indian Academy of Sciences (India)
Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411 008, India; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India; Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India ...
First principles calculations of structural, electronic and thermal ...
Indian Academy of Sciences (India)
Administrator
2013-07-28
Jul 28, 2013 ... ambient conditions in the cubic NaCl structure. The lead salts exhibit properties which are ... The fitting of the Murnaghan (1944) equation of state to the total energies vs unit cell volumes, yields to the ... as interatomic bonding, equations of state and phonon spectra. Most importantly, knowledge of elastic ...
A study of the structure of the ν1(HF) absorption band of the СH3СN…HF complex
Gromova, E. I.; Glazachev, E. V.; Bulychev, V. P.; Koshevarnikov, A. M.; Tokhadze, K. G.
2015-09-01
The ν1(HF) absorption band shape of the CH3CN…HF complex is studied in the gas phase at a temperature of 293 K. The spectra of gas mixtures CH3CN/HF are recorded in the region of 4000-3400 cm-1 at a resolution from 0.1 to 0.005 cm-1 with a Bruker IFS-120 HR vacuum Fourier spectrometer in a cell 10 cm in length with wedge-shaped sapphire windows. The procedure used to separate the residual water absorption allows more than ten fine-structure bands to be recorded on the low-frequency wing of the ν1(HF) band. It is shown that the fine structure of the band is formed primarily due to hot transitions from excited states of the low-frequency ν7 librational vibration. Geometrical parameters of the equilibrium nuclear configuration, the binding energy, and the dipole moment of the complex are determined from a sufficiently accurate quantum-chemical calculation. The frequencies and intensities for a number of spectral transitions of this complex are obtained in the harmonic approximation and from variational solutions of anharmonic vibrational problems.
The band structures of three-dimensional nonlinear plasma photonic crystals
Zhang, Hai-Feng
2018-01-01
In this paper, the properties of the photonic band gaps (PBGs) for three-dimensional (3D) nonlinear plasma photonic crystals (PPCs) are theoretically investigated by the plane wave expansion method, whose equations for calculations also are deduced. The configuration of 3D nonlinear PPCs is the Kerr nonlinear dielectric spheres (Kerr effect is considered) inserted in the plasma background with simple-cubic lattices. The inserted dielectric spheres are Kerr nonlinear dielectrics whose relative permittivities are the functions of the external light intensity. Three different Kerr nonlinear dielectrics are considered, which can be expressed as the functions of space coordinates. The influences of the parameters for the Kerr nonlinear dielectrics on the PBGs also are discussed. The calculated results demonstrate that the locations, bandwidths and number of PBGs can be manipulated with the different Kerr nonlinear dielectrics. Compared with the conventional 3D dielectric PCs and PPCs with simple-cubic lattices, the more PBGs or larger PBG can be achieved in the 3D nonlinear PPCs. Those results provide a new way to design the novel devices based on the PPCs.
The band structures of three-dimensional nonlinear plasma photonic crystals
Directory of Open Access Journals (Sweden)
Hai-Feng Zhang
2018-01-01
Full Text Available In this paper, the properties of the photonic band gaps (PBGs for three-dimensional (3D nonlinear plasma photonic crystals (PPCs are theoretically investigated by the plane wave expansion method, whose equations for calculations also are deduced. The configuration of 3D nonlinear PPCs is the Kerr nonlinear dielectric spheres (Kerr effect is considered inserted in the plasma background with simple-cubic lattices. The inserted dielectric spheres are Kerr nonlinear dielectrics whose relative permittivities are the functions of the external light intensity. Three different Kerr nonlinear dielectrics are considered, which can be expressed as the functions of space coordinates. The influences of the parameters for the Kerr nonlinear dielectrics on the PBGs also are discussed. The calculated results demonstrate that the locations, bandwidths and number of PBGs can be manipulated with the different Kerr nonlinear dielectrics. Compared with the conventional 3D dielectric PCs and PPCs with simple-cubic lattices, the more PBGs or larger PBG can be achieved in the 3D nonlinear PPCs. Those results provide a new way to design the novel devices based on the PPCs.
Calculation of Sentence Semantic Similarity Based on Syntactic Structure
Directory of Open Access Journals (Sweden)
Xiao Li
2015-01-01
Full Text Available Combined with the problem of single direction of the solution of the existing sentence similarity algorithms, an algorithm for sentence semantic similarity based on syntactic structure was proposed. Firstly, analyze the sentence constituent, then through analysis convert sentence similarity into words similarity on the basis of syntactic structure, then convert words similarity into concept similarity through words disambiguation, and, finally, realize the semantic similarity comparison. It also gives the comparison rules in more detail for the modifier words in the sentence which also have certain contributions to the sentence. Under the same test condition, the experiments show that the proposed algorithm is more intuitive understanding of people and has higher accuracy.
Band edge electronic structure of transition metal/rare earth oxide dielectrics
Lucovsky, Gerald
2006-10-01
This article addresses band edge electronic structure of transition metal/rare earth (TM/RE) non-crystalline and nano-crystalline elemental and complex oxide high- k dielectrics for advanced semiconductor devices. Experimental approaches include X-ray absorption spectroscopy (XAS) from TM, RE and oxygen core states, photoconductivity (PC), and visible/vacuum ultra-violet (UV) spectroscopic ellipsometry (SE) combined with ab initio theory is applied to small clusters. These measurements are complemented by Fourier transform infra-red absorption (FTIR), X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD). Two issues are highlighted: Jahn-Teller term splittings that remove d-state degeneracies of states at the bottom of the conduction band, and chemical phase separation and crystallinity in Zr and Hf silicates and ternary (Zr(Hf)O 2) x(Si 3N 4) y(SiO 2) 1- x- y alloys. Engineering solutions for optimization of both classes of high- k dielectric films, including limits imposed on the continued and ultimate scaling of the equivalent oxide thickness (EOT) are addressed.
First-principle calculations of the structural, electronic ...
Indian Academy of Sciences (India)
simplest structure is an eight-atom simple cubic lattice. For ... are fitted to the Murnaghan equation of state42 to determine ..... of state as50,51. Avib (θ; T ) = nkBT [. 9θ. 8T+ 3ln (1 − e−θT ) − D. ( θT )] ,. (14) where n is the number of atoms per formula unit D(θ/T ) represents the Debye integral and for an isotropic solid, θ is.
Mirsakiyeva, Amina; Hugosson, Hâkan W.; Linares, Mathieu; Delin, Anna
2017-10-01
The conducting polymer poly(3,4-ethylenedioxythiophene), or PEDOT, is an attractive material for flexible electronics. We present combined molecular dynamics and quantum chemical calculations, based on density functional theory, of EDOT oligomers and isoelectronic selenium and tellurium derivatives (EDOS and EDOTe) to address the effect of temperature on the geometrical and electronic properties of these systems. With finite size scaling, we also extrapolate our results to the infinite polymers, i.e., PEDOT, PEDOS, and PEDOTe. Our computations indicate that the most favourable oligomer conformations at finite temperature are conformations around the flat trans-conformation and a non-flat conformation around 45° from the cis-conformation. Also, the dihedral stiffness increases with the atomic number of the heteroatom. We find excellent agreement with experimentally measured gaps for PEDOT and PEDOS. For PEDOT, the gap does not increase with temperature, whereas this is the case for its derivatives. The conformational disorder and the choice of the basis set both significantly affect the calculated gaps.
High-gradient experiment on X-band disk-loaded structures
International Nuclear Information System (INIS)
Higo, T.; Taniuchi, T.; Yamamoto, M.; Odagiri, J.; Tokumoto, S.; Mizuno, H.; Takata, K.; Wilson, I.; Wuensch, W.
1993-09-01
The high-gradient performance of two travelling-wave X-band accelerating structures 20 cm long has been studied. One of the structures, KEK, was conditioned up to an average accelerating gradient (Eav) of 68 MV/m in 600 hours, while the other, CERN, reached 85 MV/m in 50 hours. In the latter case the maximum output power was fed from the SLED system and the maximum field inside the structure was 138 MV/m. This maximum level was limited by the available power from the klystron. Operation at the Eav=50 MV/m level was found to be stable for both structures. The associated dark current at this level was less than a few μA for CERN but 20 to 30 μA for KEK. Since the two electrical designs are almost the same the difference in dark current must be attributed to the difference in the two fabrication techniques. Modified Fowler-Northeim plots of downstream dark current showed a change of slope, a kink, around 50 to 60 MV/m above which the field enhancement factor was substantially increased. (author)
High-gradient breakdown studies of an X-band Compact Linear Collider prototype structure
Directory of Open Access Journals (Sweden)
Xiaowei Wu
2017-05-01
Full Text Available A Compact Linear Collider prototype traveling-wave accelerator structure fabricated at Tsinghua University was recently high-gradient tested at the High Energy Accelerator Research Organization (KEK. This X-band structure showed good high-gradient performance of up to 100 MV/m and obtained a breakdown rate of 1.27×10^{−8} per pulse per meter at a pulse length of 250 ns. This performance was similar to that of previous structures tested at KEK and the test facility at the European Organization for Nuclear Research (CERN, thereby validating the assembly and bonding of the fabricated structure. Phenomena related to vacuum breakdown were investigated and are discussed in the present study. Evaluation of the breakdown timing revealed a special type of breakdown occurring in the immediately succeeding pulse after a usual breakdown. These breakdowns tended to occur at the beginning of the rf pulse, whereas usual breakdowns were uniformly distributed in the rf pulse. The high-gradient test was conducted under the international collaboration research program among Tsinghua University, CERN, and KEK.
International Nuclear Information System (INIS)
Nguyen Toan Thang; Nguyen Ai Viet; Nguyen Que Huong
1987-06-01
The influence of the cubic structure on the energy spectrum of direct exciton is investigated, using the new method suggested by Nguyen Van Hieu and co-workers. Explicit expressions of the exciton energy levels 1S, 2S and 2P are derived. A comparison with the experiments and the other theory is done for ZnSe. (author). 10 refs, 1 fig., 2 tabs
Krivosheeva, A V; Shaposhnikov, V L; Krivosheev, A E; Borisenko, V E
2002-01-01
The effect of isotopic and unaxial deformation of the crystal lattice on the electronic band structure of indirect band gap semiconductors Mg sub 2 Si and Mg sub 2 Ge has been simulated by means of the linear augmented plane wave method. The reduction of the lattice constant down to 95 % results in a linear increase of the direct transition in magnesium silicide by 48%. The stresses arising under unaxial deformation shift the bands as well as result in splitting of degenerated states. The dependence of the interband transitions on the lattice deformation is nonlinear in this case
A Compact Narrow-Band Bandstop Filter Using Spiral-Shaped Defected Microstrip Structure
Directory of Open Access Journals (Sweden)
J. Wang
2014-04-01
Full Text Available A novel compact narrow-band bandstop filter is implemented by using the proposed spiral-shaped defected microstrip structure (SDMS in this paper. Compared with other DMSs, the presented SDMS exhibits the advantage of compact size and narrow stopband. Meanwhile, an approximate design rule of the SDMS is achieved and the effects of the dimensions on the resonant frequency and 3 dB fractional bandwidth (FBW are analyzed in detail. Both the simulation and measurement results of the fabricated bandstop filter show that it has a 10 dB stopband from 3.4 GHz to 3.6 GHz with more than 45 dB rejection at the center frequency.