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Sample records for band structure density

  1. 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.

  2. Band structure of semiconductors

    CERN Document Server

    Tsidilkovski, I M

    2013-01-01

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

  3. 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.

  4. Photoemission and Band Structure

    International Nuclear Information System (INIS)

    Principally through experimental work in the past twenty-five years, it has become apparent that in most solids photoemission is a process in which the photoelectron is excited a significant distance from the surface and the optical excitation process is closely related to the electronic or band structure of the solid. After excitation, the electron must pass through a certain distance of the solid before it can reach the surface and escape into vacuum. Both the excitation and escape processes depend on the electronic or band structure of the solid. By making three types of measurement: (1) the spectral distribution of the quantum yield, (2) the energy distribution of the electrons excited by monochromatic light, and (3) that of the optical constants of the solid, much can often be learned about the band structure of the solid. Conversely, the quantum structure (band structure, phonon spectra, etc. ) determines the manner in which electrons are optically excited in the solid and the probability of their moving to the surface. The probability of escape over the surface is determined by the potential barrier at the surface, (i. e. the work function of a metal or electron affinity of a semiconductor or insulator). In this paper a simple relationship will first be developed between parameters of the electronic structure such as the band structure and the height of the surface potential barrier on the one hand and the photoemission quantities such as the quantum yield and energy distributions on the other hand. This part of the paper will be illustrated by examples from specific solids. The last part of the paper will take the opposite approach. Here we will show how photoemission and optical measurements can be used to determine important apsects of the band structure. Illustrations will be given from semiconductors such as Si, GaAs and CdTe and from metals such as Cu and Ni. (author)

  5. Optical excitations of Si by time-dependent density-functional theory based on the exact-exchange Kohn-Sham band structure

    CERN Document Server

    Kim, Y H; Grling, A; Kim, Yong-Hoon; Staedele, Martin; Goerling, Andreas

    2002-01-01

    We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic local-density approximation (ALDA) kernel. The position of the E2 absorption peak calculated with the EXX band structure at the independent-particle level is in excellent agreement with experiments, which demonstrates the good quality of EXX `KS quasiparticles'. The excitonic E1 peak that is missing at the independent-particle level remains absent if two-particle interaction effects are taken into account within the time-dependent LDA, demonstrating the incapability of the ALDA kernel to describe excitonic effects.

  6. Band Structures of Plasmonic Polarons

    Science.gov (United States)

    Caruso, Fabio; Lambert, Henry; Giustino, Feliciano

    2015-03-01

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

  7. The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory

    International Nuclear Information System (INIS)

    The electronic structure of single-crystal WO3 and Na0.67WO3 (a sodiumtungsten bronze) has been measured using soft x-ray absorption and resonant soft x-ray emission oxygen K-edge spectroscopies. The spectral features show clear differences in energy and intensity between WO3 and Na0.67WO3. The x-ray emission spectrum of metallic Na0.67WO3 terminates in a distinct Fermi edge. The rigid-band model fails to explain the electronic structure of Na0.67WO3 in terms of a simple addition of electrons to the conduction band of WO3. Instead, Na bonding and Na 3sO 2p hybridization need to be considered for the sodiumtungsten bronze, along with occupation of the bottom of the conduction band. Furthermore, the anisotropy in the band structure of monoclinic ?-WO3 revealed by the experimental spectra with orbital-resolved geometry is explained via density functional theory calculations. For ?-WO3 itself, good agreement is found between the experimental O K-edge spectra and the theoretical partial density of states of O 2p orbitals. Indirect and direct bandgaps of insulating WO3 are determined from extrapolating separations between spectral leading edges and accounting for the corehole energy shift in the absorption process. The O 2p non-bonding states show upward band dispersion as a function of incident photon energy for both compounds, which is explained using the calculated band structure and experimental geometry. (paper)

  8. Band structures of defective graphenes

    Energy Technology Data Exchange (ETDEWEB)

    Hatanaka, Masashi, E-mail: mhatanaka@xug.biglobe.ne.j [Department of Green and Sustainable Chemistry, School of Engineering, Tokyo Denki University, 2-2 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8457 (Japan)

    2011-03-15

    Band structures of defective graphenes are analyzed by crystal orbital method. In laterally slipped faults, there appear {sigma} bands consisting of weakly interacted dangling bonds. The peculiar {sigma} bands cross with frontier {pi} bands, and the resultant double occupation leads to the disappearance of ferromagnetic interactions. On the other hand, in longitudinally slipped faults, there are no crossings of the {sigma} bands within the frontier levels, and the ferromagnetic interactions result from polycarbene-type spin alignment. - Research Highlights: Band structures in defective graphenes are analyzed. Lateral slipping in graphenes quenches the ferromagnetic interactions. In the lateral slipping modes, {sigma} bands cross with {pi} frontier bands and reduce the magnetism. Longitudinal slipping in graphenes causes carbene-type ferromagnetic interactions.

  9. Angle-resolved photoemission study of the evolution of band structure and charge density wave properties in RTe3 (R= Y, La, Ce, Sm, Gd, Tb and Dy)

    Energy Technology Data Exchange (ETDEWEB)

    Brouet, V.; Yang, W.L.; Zhou, X.J.; Hussain, Z.; Moore, R.G.; He, R.; Lu, D.H.; Shen, Z.X.; Laverock, J.; Dugdale, S.; Ru, N.; Fisher, I.R.

    2010-02-15

    We present a detailed ARPES investigation of the RTe{sub 3} family, which sets this system as an ideal 'textbook' example for the formation of a nesting driven Charge Density Wave (CDW). This family indeed exhibits the full range of phenomena that can be associated to CDW instabilities, from the opening of large gaps on the best nested parts of Fermi Surface (FS) (up to 0.4eV), to the existence of residual metallic pockets. ARPES is the best suited technique to characterize these features, thanks to its unique ability to resolve the electronic structure in k-space. An additional advantage of RTe{sub 3} is that the band structure can be very accurately described by a simple 2D tight-binding (TB) model, which allows one to understand and easily reproduce many characteristics of the CDW. In this paper, we first establish the main features of the electronic structure, by comparing our ARPES measurements with Linear Muffin-Tin Orbital band calculations. We use this to define the validity and limits of the TB model. We then present a complete description of the CDW properties and, for the first time, of their strong evolution as a function of R. Using simple models, we are able to reproduce perfectly the evolution of gaps in k-space, the evolution of the CDW wave vector with R and the shape of the residual metallic pockets. Finally, we give an estimation of the CDW interaction parameters and find that the change in the electronic density of states n(Ef), due to lattice expansion when different R ions are inserted, has the correct order of magnitude to explain the evolution of the CDW properties.

  10. A phenomenological approach of joint density of states for the determination of band structure in the case of a semi-metal studied by FT-STS

    Energy Technology Data Exchange (ETDEWEB)

    Simon, L; Vonau, F; Aubel, D [Laboratoire de Physique et de Spectroscopie Electronique, CNRS-UMR7014, 4, rue des Freres Lumiere, 68093 Mulhouse (France)

    2007-09-05

    The authors show that an accurate determination of the band structure can be achieved by using Fourier transform scanning tunnelling microscopy (FT-STM) techniques in the case of a semi-metallic ErSi{sub 2} layer grown on a Si(111) substrate. This material provides an ideally confined 2D electron and hole gas that is reflected in a complex standing wave pattern at 77 K. The quasi-particles exist over a wide energy range from -800 to +300 meV without mixing with silicon bulk excitations. The Fourier transform of dI/dV maps have been successfully interpreted using the concept of the joint density of states (JDOS), which will be properly introduced. We present here an intuitive interpretation of the quasiparticle interference process based on a geometric construction which also allows us to clearly demonstrate that hole-hole and hole-electron quantum interferences dominate over electron-electron quantum interference.

  11. A phenomenological approach of joint density of states for the determination of band structure in the case of a semi-metal studied by FT-STS

    International Nuclear Information System (INIS)

    The authors show that an accurate determination of the band structure can be achieved by using Fourier transform scanning tunnelling microscopy (FT-STM) techniques in the case of a semi-metallic ErSi2 layer grown on a Si(111) substrate. This material provides an ideally confined 2D electron and hole gas that is reflected in a complex standing wave pattern at 77 K. The quasi-particles exist over a wide energy range from -800 to +300 meV without mixing with silicon bulk excitations. The Fourier transform of dI/dV maps have been successfully interpreted using the concept of the joint density of states (JDOS), which will be properly introduced. We present here an intuitive interpretation of the quasiparticle interference process based on a geometric construction which also allows us to clearly demonstrate that hole-hole and hole-electron quantum interferences dominate over electron-electron quantum interference

  12. Microstrip microwave band gap structures

    Indian Academy of Sciences (India)

    V Subramanian

    2008-04-01

    Microwave band gap structures exhibit certain stop band characteristics based on the periodicity, impedance contrast and effective refractive index contrast. These structures though formed in one-, two- and three-dimensional periodicity, are huge in size. In this paper, microstrip-based microwave band gap structures are formed by removing the substrate material in a periodic manner. This paper also demonstrates that these structures can serve as a non-destructive characterization tool for materials, a duplexor and frequency selective coupler. The paper presents both experimental results and theoretical simulation based on a commercially available finite element methodology for comparison.

  13. ARPES study of the evolution of band structure and charge density wave properties in RTe3 ( R=Y , La, Ce, Sm, Gd, Tb, and Dy)

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Zahid; Brouet, Veronique; Yang, Wanli; Zhou, Xingjiang; Hussain, Zahid; Moore, R.G.; He, R.; Lu, D. H.; Shen, Z.X.; Laverock, J.; Dugdale, S.B.; Ru, N.; Fisher, R.

    2008-01-16

    We present a detailed angle-resolved photoemission spectroscopy (ARPES) investigation of the RTe3 family, which sets this system as an ideal"textbook" example for the formation of a nesting driven charge density wave (CDW). This family indeed exhibits the full range of phenomena that can be associated to CDWinstabilities, from the opening of large gaps on the best nested parts of Fermi surface (up to 0.4 eV), to the existence of residual metallic pockets. ARPES is the best suited technique to characterize these features, thanks to its unique ability to resolve the electronic structure in k space. An additional advantage of RTe3 is that theband structure can be very accurately described by a simple two dimensional tight-binding (TB) model, which allows one to understand and easily reproduce many characteristics of the CDW. In this paper, we first establish the main features of the electronic structure by comparing our ARPES measurements with the linear muffin-tinorbital band calculations. We use this to define the validity and limits of the TB model. We then present a complete description of the CDW properties and of their strong evolution as a function of R. Using simple models, we are able to reproduce perfectly the evolution of gaps in k space, the evolution of the CDW wave vector with R, and the shape of the residual metallic pockets. Finally, we give an estimation of the CDWinteraction parameters and find that the change in the electronic density of states n (EF), due to lattice expansion when different R ions are inserted, has the correct order of magnitude to explain the evolution of the CDW properties.

  14. Band structure and nuclear dynamics

    International Nuclear Information System (INIS)

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

  15. Bulk band structure of Bi2Te3

    DEFF Research Database (Denmark)

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

    2014-01-01

    The bulk band structure of Bi2Te3 has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density functional theory and the one-shot GW approximation within the all-electron full-potential linearized augmented-plane-wave (FLAPW) formalism, fully taking into account spin-orbit coupling. Quasiparticle effects produce significant changes in the band structure of Bi2T...

  16. Quasirelativistic band structure of bismuth telluride

    International Nuclear Information System (INIS)

    The band structure of bismuth telluride belonging to the group of the Asub(2)Ssup(5)BsUb(3)-type crystals with the Dsub(3d)sup(5) symmetry is under consideration. The Bi2Te3 band structure was calculated using the Pauli equation pseudopotential method. Calculation results are presented for the Brillouin zone symmetric points. The energy bands are classified according to their symmetry. The evailable basic parameters of the bismuth telluride band structure are compared with the result of other paper. Analysis of the calculated band structure shows that there is some difference of the band behaviour in the direction perpendicular to quintet (GITAL, KA, XU) layers that of bands lying in the quintet plane (other Brillouin zone directions). In the first case the energy band dispersion is well below than that in the second case. This fact conforms with a lower current carrier mobility in the direction perpendicular to the layers, as compared to other crystal directions

  17. 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 (?6-) lies 15.6 eV above the Fermi level is agreement with recent photoemission work. The band model is applied to interpret...

  18. Band Structure of SnTe Studied by Photoemission Spectroscopy

    Science.gov (United States)

    Littlewood, P. B.; Mihaila, B.; Schulze, R. K.; Safarik, D. J.; Gubernatis, J. E.; Bostwick, A.; Rotenberg, E.; Opeil, C. P.; Durakiewicz, T.; Smith, J. L.; Lashley, J. C.

    2010-08-01

    We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p bands. Our study reveals the conjectured complex Fermi surface structure near the L points showing topological changes in the bands from disconnected pockets, to open tubes, and then to cuboids as the binding energy increases, resolving lingering issues about the electronic structure. The chemical potential at the crystal surface is found to be 0.5 eV below the gap, corresponding to a carrier density of p=1.141021cm-3 or 7.210-2 holes per unit cell. At a temperature below the cubic-rhombohedral structural transition a small shift in spectral energy of the valance band is found, in agreement with model predictions.

  19. Density-matrix renormalization group study of pairing when electron-electron and electron-phonon interactions coexist: effect of the electronic band structure

    OpenAIRE

    Tezuka, Masaki; Arita, Ryotaro; Aoki, Hideo

    2005-01-01

    Density-matrix renormalization group is used to study the pairing when both of electron-electron and electron-phonon interactions are strong in the Holstein-Hubbard model at half-filling in a region intermediate between the adiabatic (Migdal's) and antiadiabatic limits. We have found: (i) the pairing correlation obtained for a one-dimensional system is nearly degenerate with the CDW correlation in a region where the phonon-induced attraction is comparable with the electron-e...

  20. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    The electronic properties of complex binary skutterudites, MX3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

  1. Structure of rotational bands in 253No

    International Nuclear Information System (INIS)

    In-beam gamma-ray and conversion electron spectroscopic studies have been performed on the 253 No nucleus. A strongly coupled rotational band has been identified and the improved statistics allows an assignment of the band structure as built on the 9/2-[734]? ground state. The results agree with previously known transition energies but disagree with the tentative structural assignments made in earlier work. (orig.)

  2. Bulk band structure of Bi2Te3

    DEFF Research Database (Denmark)

    Michiardi, Matteo; Aguilera, Irene

    2014-01-01

    The bulk band structure of Bi2Te3 has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density functional theory and the one-shot GW approximation within the all-electron full-potential linearized augmented-plane-wave (FLAPW) formalism, fully taking into account spin-orbit coupling. Quasiparticle effects produce significant changes in the band structure of Bi2Te3 when compared to LDA. Experimental and calculated results are compared in the spectral regions where distinct differences between the LDA and GW results are present. Overall a superior agreement with GW is found, highlighting the importance of many-body effects in the band structure of this family of topological insulators.

  3. Band structure in 104Ag

    International Nuclear Information System (INIS)

    The level structure of 104Ag has been studied through the 103Rh(?,3n?) reaction at E?=40 and 45 MeV. The principal features of the proposed level scheme are in agreement with those obtained earlier through heavy ion reaction. A two-quasiparticle-plus-rotor model calculation has been performed, and the results are compared with experimental data. (orig.)

  4. Electronic Structure of Calcium Hexaboride within the Weighted Density Approximation

    CERN Document Server

    Wu, Z; Cohen, R E

    2004-01-01

    We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density approximation (LDA) results, but in accord with recent experimental data. In particular, we find an $X$-point band gap of 0.8 eV. The WDA correction of the LDA error in describing the electronic structure of CaB$_6$ is discussed in terms of the orbital character of the bands and the better cancelation of self-interactions within the WDA.

  5. Superdeformed rotational bands with density dependent pairing interactions

    International Nuclear Information System (INIS)

    The cranked Hartree-Fock-Bogoliubov method, applied in a previous study to SD bands of even Hg and Pb isotopes, is extended by including pairing correlations described by a zero-range density-dependent interaction. This more realistic description of the pairing channel modifies the balance between the neutron and proton pairing energies and introduces an orbital variation of the pairing gaps. This results in a retarded alignment, significantly improving the agreement with data in both the A=150 and 190 mass regions. The behavior expected for SD bands in odd-N or odd-Z nuclei is discussed on the basis of the quasiparticle routhians calculated for the even-even isotopes. (orig.)

  6. Band structures of 121,123I

    International Nuclear Information System (INIS)

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

  7. Band structure of CdTe under high pressure

    International Nuclear Information System (INIS)

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

  8. Production of S-band Accelerating Structures

    CERN Document Server

    Piel, C; Vogel, H; Vom Stein, P

    2004-01-01

    ACCEL currently produces accelerating structures for several scientific laboratories. Multi-cell cavities at S-band frequencies are required for the projects CLIC-driver-linac, DLS and ASP pre-injector linac and the MAMI-C microtron. Based on those projects differences and similarities in design, production technologies and requirements will be addressed.

  9. Band structure mapping of bilayer graphene via quasiparticle scattering

    Directory of Open Access Journals (Sweden)

    Matthew Yankowitz

    2014-09-01

    Full Text Available A perpendicular electric field breaks the layer symmetry of Bernal-stacked bilayer graphene, resulting in the opening of a band gap and a modification of the effective mass of the charge carriers. Using scanning tunneling microscopy and spectroscopy, we examine standing waves in the local density of states of bilayer graphene formed by scattering from a bilayer/trilayer boundary. The quasiparticle interference properties are controlled by the bilayer graphene band structure, allowing a direct local probe of the evolution of the band structure of bilayer graphene as a function of electric field. We extract the Slonczewski-Weiss-McClure model tight binding parameters as ?0 = 3.1 eV, ?1 = 0.39 eV, and ?4 = 0.22 eV.

  10. Band structure analysis in SiGe nanowires

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-06-05

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

  11. Detangling Flat Bands via Fano Structures

    Science.gov (United States)

    Bodyfelt, Joshua; Flach, Sergej; Leykam, Daniel; Desyatnikov, Anton; Matthies, Peter

    2014-03-01

    Translationally invariant lattices with flat bands (FB) in the band structure possess irreducible compact localized flat band states (FBS). The number of unit cells involved in one irreducible FBS defines the FB class of the model. For class 1, we transform and detangle the FBS and dispersive states into a Fano lattice. Inverting the scheme, we end up with a continuum of FB models for any FB class. In the case of an on-site disorder potential, the symmetric part lifts the FB degeneracy, keeping compact localization of FBS. The antisymmetric part yields Fano-induced Cauchy tails for the potential felt by the dispersive states. As a result, weak disorder enforces different energy dependent localization length scales, and highly nontrivial mode profiles at the FB energy. Scattering by perturbed FBS can then be understood as Fano resonance.

  12. X-Band Structure Development at KEK

    Science.gov (United States)

    Higo, Toshiyasu

    2015-10-01

    X-band accelerator structure development at KEK has been driven targeting the linear colliders in worldwide collaborations. It is based on the technologies developed with high-precision machining, precise assembly and bonding method to preserve the precision. With maximally utilizing the merits of such technologies, the long-range wakefield was suppressed in parallel to realize the high gradient. The latter needs more study and development to actually realize the stable operation at a gradient of 100 MV/m or higher in the view point of the present paper. The worldwide collaboration studies are extensively on-going and the understanding of the vacuum breakdown has been advancing. By describing the development at KEK toward the X-band wakefield suppressed high-gradient accelerator structure, this paper shows how such structures have been evolved and may serve to show a room for the future studies.

  13. Band structure and hole scattering in p-PbTe

    International Nuclear Information System (INIS)

    Mobility (u), thermoemf (?), and temperature dependences of the Hall constant (R) in p-PbTe were calculated. While calculating considered has been the effect of the free electron mass contribution to the density mass of states at the band bottom and to the effective width of the forbidden band in the framework of the Cane type model, which leads to the absence of a ''mirror property'' of conductivity and valency bands. It is shown that, while taking into account the temperature dependence of the Hall factor, the appearance of maximum on R(T) curves may be explained only with due account of the contribution from interband scattering. Taking account of acoustic and optical mechanisms of scattering, it becomes possible to explain satisfactorily the temperature and concentration dependences of u, the temperature dependences of R and concentration dependences of ? up to concentrations of about 1020 cm-3 at heavy band parameters of msub(h)=1msub(e), ?0.18 eV. Qualitative considerations of the shape of isoenergetic surfaces of a heavy band were undertaken to explain the concentration dependences of b=usub(h)/usub(l) and causes of deviation of experimental and calculated values of ?. It is shown that the above surfaces have a complicated structure, and the heavy band may be substantially nonparabolic

  14. Photo field emission spectroscopy of the tantalum band structure

    International Nuclear Information System (INIS)

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

  15. One-dimensional electromagnetic band gap structures formed by discharge plasmas in a waveguide

    Energy Technology Data Exchange (ETDEWEB)

    Arkhipenko, V. I.; Simonchik, L. V., E-mail: l.simonchik@dragon.bas-net.by; Usachonak, M. S. [B.I. Stepanov Institute of Physics of the NAS of Belarus, Ave. Nezavisimostsi 68, 220072 Minsk (Belarus); Callegari, Th.; Sokoloff, J. [Universit de Toulouse, UPS, INPT, LAPLACE, Laboratoire Plasma et Conversion d' Energie, 118 route de Narbonne, F-31062 Toulouse cedex 9 (France)

    2014-09-28

    We demonstrate the ability to develop one-dimensional electromagnetic band gap structure in X-band waveguide solely by using the positive columns of glow discharges in neon at the middle pressure. Plasma inhomogeneities are distributed uniformly along a typical X-band waveguide with cross section of 2310 mm. It is shown that electron densities larger than 10? cm ? are needed in order to create an effective one-dimensional electromagnetic band gap structure. Some applications for using the one-dimensional electromagnetic band gap structure in waveguide as a control of microwave (broadband filter and device for variation of pulse duration) are demonstrated.

  16. Banded frequency structure from linear mode conversion in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Linear mode conversion of unmagnetized Langmuir waves into transverse electromagnetic waves in an inhomogeneous plasma is investigated numerically. It is shown that the presence of a tunneling region and density well near the mode conversion region can significantly influence the mode conversion efficiency. The density cavity acts as a resonator, such that the mode conversion efficiency shifts from zero to a local maximum (up to 100% efficiency) with variation of the cavity width on scales of order the Langmuir wavelength. In this way, Langmuir waves with a smooth (structureless) frequency dependence can be selectively mode converted to produce narrow frequency bands of electromagnetic radiation. Applications are discussed to banded frequency fine structure in electromagnetic emissions at the electron plasma frequency in Earth's foreshock and the solar wind, type III solar radio bursts, and lower ionospheric auroral roar emissions

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

    International Nuclear Information System (INIS)

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

  18. Photoemission and density functional theory study of Ir(111); energy band gap mapping

    Science.gov (United States)

    Pletikosi?, I.; Kralj, M.; ok?evi?, D.; Brako, R.; Lazi?, P.; Pervan, P.

    2010-04-01

    We have performed combined angle-resolved photoemission spectroscopy (ARPES) experiments and density functional theory (DFT) calculations of the electronic structure of the Ir(111) surface, with the focus on the existence of energy band gaps. The investigation was motivated by the experimental results suggesting Ir(111) as an ideal support for the growth of weakly bonded graphene. Therefore, our prime interest was electronic structure around the \\bar {\\mathrm {K}} symmetry point. In accordance with DFT calculations, ARPES has shown a wide energy band gap with the shape of a parallelogram centred around the \\bar {\\mathrm {K}} point. Within the gap three surface states were identified; one just below the Fermi level and two spin-orbit split surface states at the bottom of the gap.

  19. Photoemission and density functional theory study of Ir(111); energy band gap mapping

    International Nuclear Information System (INIS)

    We have performed combined angle-resolved photoemission spectroscopy (ARPES) experiments and density functional theory (DFT) calculations of the electronic structure of the Ir(111) surface, with the focus on the existence of energy band gaps. The investigation was motivated by the experimental results suggesting Ir(111) as an ideal support for the growth of weakly bonded graphene. Therefore, our prime interest was electronic structure around the K-bar symmetry point. In accordance with DFT calculations, ARPES has shown a wide energy band gap with the shape of a parallelogram centred around the K-bar point. Within the gap three surface states were identified; one just below the Fermi level and two spin-orbit split surface states at the bottom of the gap.

  20. Band structure in Platinum nuclei (A ? 182)

    International Nuclear Information System (INIS)

    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 ? 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

  1. New silicon band in haiweete structure

    International Nuclear Information System (INIS)

    The structure of the mineral haiweete from Brazil has been determined [automatic Enraf-Nonius diffractometer, R=11.8%, 1260 reflections with I>3?(I)]. The experimental data were obtained from a block single crystal with the misorientation of blocks up to 10 deg. The parameters of the orthorhombic unit cell are: a=14.263(3), b=17.988(3), c=18.395(3) A, V=4719.5 A3, sp. gr. P212121, Z=8. The refined chemical formula of the mineral is Ca(UO2)2[Si5O12(OH)2]4.5H2O. The specific features of the mineral structure distinguishing it from other members of this group were established, including the formation of an original silicate band

  2. Band-gap structures for matter waves

    Science.gov (United States)

    Damon, F.; Condon, G.; Cheiney, P.; Fortun, A.; Georgeot, B.; Billy, J.; Gury-Odelin, D.

    2015-09-01

    Spatial gaps correspond to the projection in position space of the gaps of a periodic structure whose envelope varies spatially. They can be easily generated in cold atomic physics using finite-size optical lattice, and provide a new kind of tunnel barrier which can be used as a versatile tool for quantum devices. We present in detail different theoretical methods to quantitatively describe these systems, and show how they can be used in one dimension to realize matter wave Fabry-Perot cavities. We also provide experimental and numerical results that demonstrate the interest of spatial gap structures for phase space engineering. We then generalize the concept of spatial gaps in two dimensions and show that this enables one to design multiply connected cavities which generate a quantum dot structure for atoms or allow one to construct curved wave guides for matter waves. At last, we demonstrate that modulating in time the amplitude of the periodic structure offers a wide variety of possible atom manipulations including the control of the scattering of an incoming wave packet, the loading of cavities delimited by spatial gaps, their coupling by multiphonon processes or the realization of a tunable source of atoms. This large range of possibilities offered by space and time engineering of optical lattices demonstrates the flexibility of such band-gap structures for matter wave control, quantum simulators, and atomtronics.

  3. Photonic Crystal Narrow Band Filters Using Biperiodic Structures

    Directory of Open Access Journals (Sweden)

    M. Djavid

    2008-01-01

    Full Text Available In this study, we propose a new type of photonic crystal band-pass and band-stop filter based on biperiodic structure. Usually two types of photonic crystal band-pass filters are utilized in optical circuit. In the first one Fabry-Perot cavities are used while in the second one cavity-coupled waveguide are used. We optimize the second structure in this study. Then we show that by little changing in the band-pass structure, a band-stop filter is attained. Using Finite-Difference Time-Domain (FDTD method we achieve output efficiency over 98% for band-pass filter and below 3% for band-stop filter. Also we investigate filter tunability parameters which affecting central frequency of these filters. Further analysis shows that the central frequency of transmission band (stop band can be changed by altering the refractive index of bigger rods in biperiodic structure.

  4. Electron density and carriers of the diffuse interstellar bands

    OpenAIRE

    Gnacinski, P.; Sikorski, J. K.; Galazutdinov, G. A.

    2007-01-01

    We have used the ionisation equilibrium equation to derive the electron density in interstellar clouds in the direction to 13 stars. A linear relation was found, that allows the determination of the electron density from the Mg I and Mg II column densities in diffuse clouds. The comparison of normalised equivalent width of 12 DIBs with the electron density shows that the DIBs equivalent width do not change with electron density varying in the range ne=0.01-2.5 cm^-3. There...

  5. Segmental structure in banded mongoose calls

    Directory of Open Access Journals (Sweden)

    Fitch W

    2012-12-01

    Full Text Available Abstract In complex animal vocalizations, such as bird or whale song, a great variety of songs can be produced via rearrangements of a smaller set of 'syllables', known as 'phonological syntax' or 'phonocoding' However, food or alarm calls, which function as referential signals, were previously thought to lack such combinatorial structure. A new study of calls in the banded mongoose Mungos mungo provides the first evidence of phonocoding at the level of single calls. The first portion of the call provides cues to the identity of the caller, and the second part encodes its current activity. This provides the first example known in animals of something akin to the consonants and vowels of human speech. See research article http://www.biomedcentral.com/1741-7007/10/97

  6. A Theoretical Structure of High School Concert Band Performance

    Science.gov (United States)

    Bergee, Martin J.

    2015-01-01

    This study used exploratory (EFA) and confirmatory factor analysis (CFA) to verify a theoretical structure for high school concert band performance and to test that structure for viability, generality, and invariance. A total of 101 university students enrolled in two different bands rated two high school band performances (a "first"

  7. Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides.

    Science.gov (United States)

    Li, Wenqing; Walther, Christian F J; Kuc, Agnieszka; Heine, Thomas

    2013-07-01

    The performance of a wide variety of commonly used density functionals, as well as two screened hybrid functionals (HSE06 and TB-mBJ), on predicting electronic structures of a large class of en vogue materials, such as metal oxides, chalcogenides, and nitrides, is discussed in terms of band gaps, band structures, and projected electronic densities of states. Contrary to GGA, hybrid functionals and GGA+U, both HSE06 and TB-mBJ are able to predict band gaps with an appreciable accuracy of 25% and thus allow the screening of various classes of transition-metal-based compounds, i.e., mixed or doped materials, at modest computational cost. The calculated electronic structures are largely unaffected by the choice of basis functions and software implementation, however, might be subject to the treatment of the core electrons. PMID:26583978

  8. Carrier-carrier relaxation kinetics in quantum well semiconductor structures with nonparabolic energy bands

    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 to the case of parabolic bands. The nonparabolic bands and the consequent change in the density of states reduce considerably the degree of gain saturation while decreasing the time constant governing the r...

  9. Photonic Crystal Narrow Band Filters Using Biperiodic Structures

    OpenAIRE

    Djavid, M.; A Ghaffari; Monifi, F.; M. S. Abrishamian

    2008-01-01

    In this study, we propose a new type of photonic crystal band-pass and band-stop filter based on biperiodic structure. Usually two types of photonic crystal band-pass filters are utilized in optical circuit. In the first one Fabry-Perot cavities are used while in the second one cavity-coupled waveguide are used. We optimize the second structure in this study. Then we show that by little changing in the band-pass structure, a band-stop filter is attained. Using Finite-Difference Time-Domain (F...

  10. Density structures inside the plasmasphere: Cluster observations

    DEFF Research Database (Denmark)

    Darrouzet, F.; Decreau, P.M.E.; De Keyser, J.; Masson, A.; Gallagher, D.L.; Santolik, O.; Sandel, B.R.; Trotignon, J.G.; Rauch, J.L.; Le Guirriec, E.; Canu, P.; Sedgemore-Schulthess, F.; Andre, M.; Lemaire, J.F.

    2004-01-01

    The electron density profiles derived from the EFW and WHISPER instruments on board the four Cluster spacecraft reveal density structures inside the plasmasphere and at its outer boundary, the plasmapause. We have conducted a statistical study to characterize these density structures. We focus on the plasmasphere crossing on I I April 2002, during which Cluster observed several density irregularities inside the plasmasphere, as well as a plasmaspheric plume. We derive the density gradient vector...

  11. Band structure of SnTe studied by Photoemission Spectroscopy

    OpenAIRE

    Littlewood, P B; Mihaila, B.; Schulze, R. K.; Safarik, D. J.; Gubernatis, J. E.; Bostwick, A; Rotenberg, E.; Opeil, C.P.; Durakiewicz, T.; Smith, J. L.; J. C. Lashley

    2010-01-01

    We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our study reveals the conjectured complex Fermi surface structure near the L-points showing topological changes in the bands from disconnected pockets, to open tubes, and then to cuboids as the binding energy increases, resolving lingering is...

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

    International Nuclear Information System (INIS)

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

  13. Electronic band structure of a Carbon nanotube superlattice

    Directory of Open Access Journals (Sweden)

    A. A. Shokri

    2014-03-01

    Full Text Available By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagonheptagon pairs as topological defect in carbon hexagonal network. The calculations are based on the tight binding model in the nearest-neighbor approximation. We seek to describe electronic band structure in the presence of the pentagon-heptagon pairs. Our calculation show that the pentagonheptagon pairs defect in the nanotube structures is not only responsible for a change in a nanotube diameter, but also governs the electronic behaviour around Fermi level. Also, we obtain the Fermi energy of the system via integration of the density of states and matching it to the number of electron in the unit cell. The numerical results may be useful to design of electronic devices based on CNTs.

  14. Application of Koopmans' theorem for density functional theory to full valence-band photoemission spectroscopy modeling.

    Science.gov (United States)

    Li, Tsung-Lung; Lu, Wen-Cai

    2015-10-01

    In this work, Koopmans' theorem for Kohn-Sham density functional theory (KS-DFT) is applied to the photoemission spectra (PES) modeling over the entire valence-band. To examine the validity of this application, a PES modeling scheme is developed to facilitate a full valence-band comparison of theoretical PES spectra with experiments. The PES model incorporates the variations of electron ionization cross-sections over atomic orbitals and a linear dispersion of spectral broadening widths. KS-DFT simulations of pristine rubrene (5,6,11,12-tetraphenyltetracene) and potassium-rubrene complex are performed, and the simulation results are used as the input to the PES models. Two conclusions are reached. First, decompositions of the theoretical total spectra show that the dissociated electron of the potassium mainly remains on the backbone and has little effect on the electronic structures of phenyl side groups. This and other electronic-structure results deduced from the spectral decompositions have been qualitatively obtained with the anionic approximation to potassium-rubrene complexes. The qualitative validity of the anionic approximation is thus verified. Second, comparison of the theoretical PES with the experiments shows that the full-scale simulations combined with the PES modeling methods greatly enhance the agreement on spectral shapes over the anionic approximation. This agreement of the theoretical PES spectra with the experiments over the full valence-band can be regarded, to some extent, as a collective validation of the application of Koopmans' theorem for KS-DFT to valence-band PES, at least, for this hydrocarbon and its alkali-adsorbed complex. PMID:25974677

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

    CERN Document Server

    Amir, Ariel

    2012-01-01

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

  16. Relationships between magnetic foot points and G-band bright structures

    Science.gov (United States)

    Ishikawa, R.; Tsuneta, S.; Kitakoshi, Y.; Katsukawa, Y.; Bonet, J. A.; Vargas Domnguez, S.; Rouppe van der Voort, L. H. M.; Sakamoto, Y.; Ebisuzaki, T.

    2007-09-01

    Aims:Magnetic elements are thought to be described by flux tube models, and are well reproduced by MHD simulations. However, these simulations are only partially constrained by observations. We observationally investigate the relationship between G-band bright points and magnetic structures to clarify conditions, which make magnetic structures bright in G-band. Methods: The G-band filtergrams together with magnetograms and dopplergrams were taken for a plage region covered by abnormal granules as well as ubiquitous G-band bright points, using the Swedish 1-m Solar Telescope (SST) under very good seeing conditions. Results: High magnetic flux density regions are not necessarily associated with G-band bright points. We refer to the observed extended areas with high magnetic flux density as magnetic islands to separate them from magnetic elements. We discover that G-band bright points tend to be located near the boundary of such magnetic islands. The concentration of G-band bright points decreases with inward distance from the boundary of the magnetic islands. Moreover, G-band bright points are preferentially located where magnetic flux density is higher, given the same distance from the boundary. There are some bright points located far inside the magnetic islands. Such bright points have higher minimum magnetic flux density at the larger inward distance from the boundary. Convective velocity is apparently reduced for such high magnetic flux density regions regardless of whether they are populated by G-band bright points or not. The magnetic islands are surrounded by downflows. Conclusions: These results suggest that high magnetic flux density, as well as efficient heat transport from the sides or beneath, are required to make magnetic elements bright in G-band.

  17. Photoelectron diffraction and band structure effects in ARXPS from the valence bands of GeS

    International Nuclear Information System (INIS)

    X-ray photoelectron spectra of the valence band region of GeS are measured in dependence on polar and azimuthal angle. The anisotropy of the valence band structures is due to both, influences of initial state wave function and photoelectron diffraction. By these means in addition to the symmetry character of initial states the atomic nature of different valence band peaks can also be explained. (author)

  18. Photonic band structure of highly deformable, self-assembling systems

    CERN Document Server

    Bermel, P A; Bermel, Peter A.; Warner, Mark

    2001-01-01

    We calculate the photonic band structure at normal incidence of highly deformable, self-assembling systems - cholesteric elastomers subjected to external stress. Cholesterics display brilliant reflection and lasing owing to gaps in their photonic band structure. The band structure of cholesteric elastomers varies sensitively with strain, showing new gaps opening up and shifting in frequency. A novel prediction of a total band gap is made, and is expected to occur in the vicinity of the previously observed de Vries bandgap, which is only for one polarisation.

  19. Optimum design of band-gap beam structures

    DEFF Research Database (Denmark)

    Olhoff, Niels; Niu, Bin; Cheng, Gengdong

    2012-01-01

    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 optimizi...

  20. Universality of Mallmann correlations for nuclear band structures

    International Nuclear Information System (INIS)

    It is shown that the Mallmann's energy ratio correlations, first time proposed 50 years ago for the ground state bands of the even-even nuclei, are universal: all band structures in collective nuclei obey the same systematics. Based on a second order anharmonic vibrator description, parameter-free recurrence relations are proposed for Mallmann-type energy ratios, which can be used to extrapolate band structures to higher spin.

  1. All-Optical Reconstruction of Crystal Band Structure

    Science.gov (United States)

    Vampa, G.; Hammond, T. J.; Thir, N.; Schmidt, B. E.; Lgar, F.; McDonald, C. R.; Brabec, T.; Klug, D. D.; Corkum, P. B.

    2015-11-01

    The band structure of matter determines its properties. In solids, it is typically mapped with angle-resolved photoemission spectroscopy, in which the momentum and the energy of incoherent electrons are independently measured. Sometimes, however, photoelectrons are difficult or impossible to detect. Here we demonstrate an all-optical technique to reconstruct momentum-dependent band gaps by exploiting the coherent motion of electron-hole pairs driven by intense midinfrared femtosecond laser pulses. Applying the method to experimental data for a semiconductor ZnO crystal, we identify the split-off valence band as making the greatest contribution to tunneling to the conduction band. Our new band structure measurement technique is intrinsically bulk sensitive, does not require a vacuum, and has high temporal resolution, making it suitable to study reactions at ambient conditions, matter under extreme pressures, and ultrafast transient modifications to band structures.

  2. All-Optical Reconstruction of Crystal Band Structure.

    Science.gov (United States)

    Vampa, G; Hammond, T J; Thir, N; Schmidt, B E; Lgar, F; McDonald, C R; Brabec, T; Klug, D D; Corkum, P B

    2015-11-01

    The band structure of matter determines its properties. In solids, it is typically mapped with angle-resolved photoemission spectroscopy, in which the momentum and the energy of incoherent electrons are independently measured. Sometimes, however, photoelectrons are difficult or impossible to detect. Here we demonstrate an all-optical technique to reconstruct momentum-dependent band gaps by exploiting the coherent motion of electron-hole pairs driven by intense midinfrared femtosecond laser pulses. Applying the method to experimental data for a semiconductor ZnO crystal, we identify the split-off valence band as making the greatest contribution to tunneling to the conduction band. Our new band structure measurement technique is intrinsically bulk sensitive, does not require a vacuum, and has high temporal resolution, making it suitable to study reactions at ambient conditions, matter under extreme pressures, and ultrafast transient modifications to band structures. PMID:26588381

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

    DEFF Research Database (Denmark)

    Gorczyca, I.; Suski, T.

    2012-01-01

    InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite InN/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 the band gap closes and the systems become metallic. These effects are related to the existence of the built-in electric fields that strongly influence valence- and conduction-band profiles and thus determine effective band gap and emission energies of the superlattices. Varying the widths of the quantum wells and barriers one may tune band gaps over a wide spectral range, which provides flexibility in band gap engineering.

  4. Structural and electronic properties of poly(vinyl alcohol) using density functional theory

    International Nuclear Information System (INIS)

    The first principles calculations have been carried out to investigate the structural, electronic band structure density of states along with the projected density of states for poly(vinyl alcohol). Our structural calculation suggests that the poly(vinyl alcohol) exhibits monoclinic structure. The calculated structural lattice parameters are in excellent agreement with available experimental values. The band structure calculations reveal that the direct and indirect band gaps are 5.55 eV and 5.363 eV respectively in accordance with experimental values

  5. Valence and conduction band structure of the quasi-two-dimensional semiconductor Sn S2

    Science.gov (United States)

    Racke, David A.; Neupane, Mahesh R.; Monti, Oliver L. A.

    2016-02-01

    We present the momentum-resolved photoemission spectroscopy of both the valence and the conduction band region in the quasi-two-dimensional van der Waals-layered indirect band gap semiconductor Sn S2 . Using a combination of angle-resolved ultraviolet photoemission and angle-resolved two-photon photoemission (AR-2PPE) spectroscopy, we characterize the band structure of bulk Sn S2 . Comparison with density functional theory calculations shows excellent quantitative agreement in the valence band region and reveals several localized bands that likely originate from defects such as sulfur vacancies. Evidence for a moderate density of defects is also observed by AR-2PPE in the conduction band region, leading to localized bands not present in the computational results. The energetic structure and dispersion of the conduction bands is captured well by the computational treatment, with some quantitative discrepancies remaining. Our results provide a broader understanding of the electronic structure of Sn S2 in particular and van der Waals-layered semiconductors in general.

  6. Band Structure and Effective Mass in Monolayer MoS2.

    Science.gov (United States)

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

    2015-11-01

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

  7. Density structures inside the plasmasphere: Cluster observations

    DEFF Research Database (Denmark)

    Darrouzet, F.; Decreau, P.M.E.

    2004-01-01

    The electron density profiles derived from the EFW and WHISPER instruments on board the four Cluster spacecraft reveal density structures inside the plasmasphere and at its outer boundary, the plasmapause. We have conducted a statistical study to characterize these density structures. We focus on the plasmasphere crossing on I I April 2002, during which Cluster observed several density irregularities inside the plasmasphere, as well as a plasmaspheric plume. We derive the density gradient vectors from simultaneous density measurements by the four spacecraft. We also determine the normal velocity of the boundaries of the plume and of the irregularities from the time delays between those boundaries in the four individual density profiles, assuming they are planar. These new observations yield novel insights about the occurrence of density irregularities, their geometry and their dynamics. These in-situ measurements are compared with global images of the plasmasphere from the EUV imager on board the IMAGE satellite.

  8. Prediction of Band Structure of $Bi_2Te_3$-related Binary and Ternary Thermoelectric Materials

    OpenAIRE

    Ryu, Byungki; Oh, Min-Wook; Kim, Bong-Seo; Lee, Ji Eun; Joo, Sung-Jae; Min, Bok-Ki; Lee, HeeWoong; Park, Sudong

    2015-01-01

    Density functional calculations have performed to study the band structures of $Bi_2Te_3$-related binary ($Bi_2Te_3$, $Sb_2Te_3$, $Bi_2Se_3$, and $Sb_2Se_3$) and $Sb$/$Se$ doped ternary compounds [$(Bi_{1-x}Sb_x)_2Te_3$ and $Bi_2(Te_{1-y}Se_y)_3$]. It is found that the band gap can be increased by $Sb$ doping and it is monotonically increased by $Se$ doping. In ternary compounds, the change of the conduction band structure is more significant, as compared to the change of va...

  9. Alpha-cluster structure and density wave in oblate nuclei

    CERN Document Server

    Kanada-En'yo, Yoshiko

    2011-01-01

    Pentagon and triangle shapes in Si-28 and C-12 are discussed in relation with nuclear density wave. In the antisymmetrized molecular dynamics calculations, the $K^\\pi=5^-$ band in Si-28 and the $K^\\pi=3^-$ band in C-12 are described by the pentagon and triangle shapes, respectively. These negative-parity bands can be interpreted as the parity partners of the $K^\\pi=0^+$ ground bands and they are constructed from the parity-asymmetric-intrinsic states. The pentagon and the triangle shapes originate in 7alpha and 3alpha cluster structures, respectively. In a mean-field picture, they are described also by the static one-dimensional density wave at the edge of the oblate states. In analysis with ideal alpha cluster models using Brink-Bloch cluster wave functions and that with a simplified model, we show that the static edge density wave for the pentagon and triangle shapes can be understood by spontaneous breaking of axial symmetry, i.e., the instability of the oblate states with respect to the edge density wave....

  10. Band structure approach to the resonant x-ray scattering

    OpenAIRE

    Elfimov, I. S; Skorikov, N. A.; V. I. Anisimov; Sawatzky, G. A.

    2001-01-01

    We study the resonance behaviour of the forbidden 600 and 222 x-ray Bragg peaks in Ge using LDA band structure methods. These Bragg peaks remain forbidden in the resonant dipole scattering approximation even taking into account the non local nature of the band states. However they become allowed at resonance if the eigenstates of the unoccupied conduction band involve a hybridization of p like and d like atomic states. We show that the energy dependence of the resonant behav...

  11. Band structures and shape coexistence in {sup 187}Pt

    Energy Technology Data Exchange (ETDEWEB)

    Hojman, D. [Comision Nacional de Energia Atomica, Departamento de Fisica, Buenos Aires (Argentina); CONICET, Buenos Aires (Argentina); Cardona, M.A. [Comision Nacional de Energia Atomica, Departamento de Fisica, Buenos Aires (Argentina); CONICET, Buenos Aires (Argentina); Universidad Nacional de San Martin, Buenos Aires (Argentina); Roussiere, B.; Sauvage, J. [IN2P3/CNRS/Universite Paris-Sud, Institut de Physique Nucleaire, Orsay (France); Riley, M.A.; Tabor, S.L.; Hoffman, C.R.; Aguilar, A.; Cluff, W.T.; Hinners, T.; Lagergren, K.; Lee, S.; Perry, M.; Pipidis, A.; Tripathi, V. [Florida State University, Department of Physics, Tallahassee, Florida (United States)

    2012-06-15

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

  12. Band structures and shape coexistence in 187Pt

    International Nuclear Information System (INIS)

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

  13. Design of a Miniaturized Dual Wide Band Frequency Selective Structure

    OpenAIRE

    Shwetanki Singh; Partha Pratim Sarkar; Sarkar, D.; Biswas, S

    2013-01-01

    This paper deals with the frequency selective property of a structure comprising of a two dimensional array of patches. This frequency selective surface (FSS) acts like a dual band reject filter. The proposed design has been investigated theoretically using Ansoft Designer software in which the reflection and transmission band have been predicted by the method known as Method of Moment which is most complicated but its accuracy is best. Efforts have been given to achieve dual high band rejec...

  14. Shell model description of band structure in 48Cr

    International Nuclear Information System (INIS)

    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

  15. Waveguiding in surface plasmon polariton band gap structures

    DEFF Research Database (Denmark)

    Bozhevolnyi, S.I.; stergaard, John Erland; Leosson, Kristjan; Skovgaard, Peter M. W.; Hvam, Jrn Mrcher

    2001-01-01

    defects. We observe the SPP reflection by such an area and SPP guiding along line defects at 782 nm, as well as significant deterioration of these effects is 815 nm, thereby directly demonstrating the SPP band gap effect and showing first examples of SPP channel waveguides in surface band gap structures....

  16. Band structure of metal diboride AlB2 under high pressure

    International Nuclear Information System (INIS)

    The band structure, density of states (DOS), electronic charge distribution and superconductivity of Aluminium diboride (AlB2) as a function of pressure are investigated. The normal pressure, band structure, DOS and superconducting transition temperature of AlB2 agree well with the previous calculations. The high pressure band structure exhibits significant deviations from the normal pressure band structure. It is found that, the charge transfer from s state to p and d states will cause superconductivity in AlB2. According to the present calculation, at normal pressure, the superconducting transition of AlB2 occurs at 13.57 K which is comparable with the previous theoretical observation of 9K. On further increase of pressure, Tc increases considerably and its maximum value may exceed 32K (at .683 Mbar). The high pressure Tc values are reported for the first time and this metal diboride (AlB2) is identified as pressure induced superconductors. (author)

  17. The graphite Valence Band electronic structure: a combined Core-Valence-Valence Auger and Valence Band photoemission study

    International Nuclear Information System (INIS)

    The Valence Band (VB) electronic structure of graphite is investigated via two VB probes, namely Core-Valence-Valence (CVV) Auger emission and VB photoemission, both induced by X-Ray (h?=1486.6 eV) irradiation. The associated spectral structure is resolved by taking either the spectrum second derivative or the spectrum difference with respect to a smooth curve. Comparison between the two derived curves shows that both probes reproduce the VB Density Of States (DOS) in the upper VB region, while many body effects (Coulomb interaction between two final state holes of s-character) distort the CVV spectrum in the lower VB region

  18. Design of a Miniaturized Dual Wide Band Frequency Selective Structure

    Directory of Open Access Journals (Sweden)

    Shwetanki Singh

    2013-01-01

    Full Text Available This paper deals with the frequency selective property of a structure comprising of a two dimensional array of patches. This frequency selective surface (FSS acts like a dual band reject filter. The proposed design has been investigated theoretically using Ansoft Designer software in which the reflection and transmission band have been predicted by the method known as Method of Moment which is most complicated but its accuracy is best. Efforts have been given to achieve dual high band reject filtering with high band ratio (approx 3.18.

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

    Science.gov (United States)

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

    2002-01-01

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

  20. Coupled Line Band Pass Filter with Defected Ground Structure for Wide Band Application

    OpenAIRE

    Abhiruchi Nagpal,; Dr. P.K. Singhal

    2014-01-01

    In this paper a novel wideband microstrip band pass filter is proposed. The band pass filter is designed with coupling between two L-shaped microstriplines and is terminated with a high impedance line. The three circle shapes are etched out at the ground plane and is called defected ground structure (DGS), which provides better return loss as well as it reduces harmonics. Simulated and measured results both are in true agreement with each other. Results show that the defected m...

  1. Structure of nearly degenerate dipole bands in {sup 108}Ag

    Energy Technology Data Exchange (ETDEWEB)

    Sethi, J. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Palit, R., E-mail: palit@tifr.res.in [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Saha, S.; Trivedi, T. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Bhat, G.H.; Sheikh, J.A. [Department of Physics, University of Kashmir, Srinagar 190 006 (India); Datta, P. [Ananda Mohan College, Kolkata 700009 (India); Carroll, J.J. [US Army Research Laboratory, Adelphi, MD 20783 (United States); Chattopadhyay, S. [Saha Institute of Nuclear Physics, Kolkata 700064 (India); Donthi, R. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Garg, U. [University of Notre Dame, Notre Dame, IN 46556 (United States); Jadhav, S.; Jain, H.C. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Karamian, S. [Joint Institute for Nuclear Research, Dubna 141980 (Russian Federation); Kumar, S. [University of Delhi, Delhi 110007 (India); Litz, M.S. [US Army Research Laboratory, Adelphi, MD 20783 (United States); Mehta, D. [Panjab University, Chandigarh 160014 (India); Naidu, B.S. [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Naik, Z. [Sambalpur University, Sambalpur 143005 (India); Sihotra, S. [Panjab University, Chandigarh 160014 (India); and others

    2013-08-09

    The high spin negative parity states of {sup 108}Ag have been investigated with the {sup 11}B + {sup 100}Mo reaction at 39 MeV beam energy using the INGA facility at TIFR, Mumbai. From the ?? coincidence analysis, an excited negative parity band has been established and found to be nearly degenerate with the ground state band. The spin and parity of the levels are assigned using angular correlation and polarization measurements. This pair of degenerate bands in {sup 108}Ag is studied using the recently developed microscopic triaxial projected shell model approach. The observed energy levels and the ratio of the electromagnetic transition probabilities of these bands in this isotope are well reproduced by the present model. Further, it is shown that the partner band has a different quasiparticle structure as compared to the yrast band.

  2. Hybrid density functional calculations of the band gap of GaxIn1-xN

    Science.gov (United States)

    Wu, Xifan; Walter, Eric J.; Rappe, Andrew M.; Car, Roberto; Selloni, Annabella

    2009-09-01

    Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree-Fock) exchange in the density functional theory exchange and correlation terms, significantly improve the description of band gaps of semiconductors compared with local and semilocal approximations. Based on a recently developed order- N method for calculating the exact exchange in extended insulating systems, we have implemented an efficient scheme to determine the hybrid functional band gap. We use this scheme to study the band gap and other electronic properties of the ternary compound In1-xGaxN using a 64-atom supercell model.

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

    OpenAIRE

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

    2014-01-01

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

  4. Banded Electron Structure Formation in the Inner Magnetosphere

    Science.gov (United States)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    Banded electron structures in energy-time spectrograms have been observed in the inner magnetosphere concurrent with a sudden relaxation of geomagnetic activity. In this study, the formation of these banded structures is considered with a global, bounce-averaged model of electron transport, and it is concluded that this structure is a natural occurrence when plasma sheet electrons are captured on closed drift paths near the Earth. These bands do not appear unless there is capture of plasma sheet electrons; convection along open drift paths making open pass around the Earth do not have time to develop this feature. The separation of high-energy bands from the injection population due to the preferential advection of the gradient-curvature drift creates spikes in the energy distribution, which overlap to form a series of bands in the energy spectrograms. The lowest band is the bulk of the injected population in the sub-key energy range. Using the Kp history for an observed banded structure event, a cloud of plasma sheet electrons is captured and the development of their distribution function is examined and discussed.

  5. Chaos and structure of level densities

    International Nuclear Information System (INIS)

    Two coexisting facets of warm nuclei, quantum chaos and structure of the level density, are considered. A newly developed combinatorial level-density model is presented, and the role of collective enhancements discussed. An example of extreme parity enhancement is shown. (author)

  6. Density functional theory and electronic structure

    International Nuclear Information System (INIS)

    The paper presents an overview of the density functional theory and provides a brief appraisal of the latest developments of the theory. Particular emphasis is placed on the understanding of the electronic structure of materials via the density functional theory. 37 refs, 1 tab

  7. Relationships between magnetic foot points and G-band bright structures

    CERN Document Server

    Ishikawa, R; Kitakoshi, Y; Katsukawa, Y; Bonet, J A; Domnguez, S Vargas; van der Voort, L H M Rouppe; Sakamoto, Y; Ebisuzaki, T

    2008-01-01

    Magnetic elements are thought to be described by flux tube models, and are well reproduced by MHD simulations. However, these simulations are only partially constrained by observations. We observationally investigate the relationship between G-band bright points and magnetic structures to clarify conditions, which make magnetic structures bright in G-band. The G-band filtergrams together with magnetograms and dopplergrams were taken for a plage region covered by abnormal granules as well as ubiquitous G-band bright points, using the Swedish 1-m Solar Telescope (SST) under very good seeing conditions. High magnetic flux density regions are not necessarily associated with G-band bright points. We refer to the observed extended areas with high magnetic flux density as magnetic islands to separate them from magnetic elements. We discover that G-band bright points tend to be located near the boundary of such magnetic islands. The concentration of G-band bright points decreases with inward distance from the boundar...

  8. Electrical properties and band structures of Pb1-x Snx Te alloys

    International Nuclear Information System (INIS)

    Both p type alloys Pb0.72Sn0.28Te and Pb0.53Sn0.47Te 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 1020 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)

  9. A Hybrid Density Functional Theory Study of Band Gap Tuning in ZnO through Pressure

    International Nuclear Information System (INIS)

    The structural transformation and electronic structure of ZnO under hydrostatic pressure are investigated using the HSE06 range-separated hybrid functional. We show that wurtzite ZnO under pressure undergoes a structural transition to a graphite-like phase. We also find that the band gap of wurtzite phase is always direct, whereas the new phase can display either direct or indirect band structure. Furthermore, the gap is greatly enhanced by pressure and no semi-metallic phase is observed. This is drastically different from our previous results of AlN and GaN [Appl. Phys. Lett. 100 (2012) 022104

  10. Band structure in the doubly magic nucleus 56Ni

    International Nuclear Information System (INIS)

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

  11. Analytical formulas for carrier density and Fermi energy in semiconductors with a tight-binding band

    Science.gov (United States)

    Wenhan, Cao

    2015-04-01

    Analytical formulas for evaluating the relation of carrier density and Fermi energy for semiconductors with a tight-binding band have been proposed. The series expansions for a carrier density with fast convergency have been obtained by means of a Bessel function. A simple and analytical formula for Fermi energy has been derived with the help of the Gauss integration method. The results of the proposed formulas are in good agreement with accurate numerical solutions. The formulas have been successfully used in the calculation of carrier density and Fermi energy in a miniband superlattice system. Their accuracy is in the order of 10-5.

  12. Band structure in the N = 88 nucleus 151Eu

    International Nuclear Information System (INIS)

    The nucleus 151Eu has been studied following the 152Sm(d,3n?) reaction. A decoupled band based on the 11/2- isomer is strongly populated and spins up to 27/2- are assigned. The positive parity are less strongly populated and the maximum spin observed is 13/2+. The limited number of transitions observed do however, suggest band structure based on the 7/2+ state at 21.5 keV. (Author)

  13. 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.

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

    OpenAIRE

    Einollahzadeh, H.; R S Dariani; 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.

  15. Calculation of electronic structure and density of state for BaTiO3

    Directory of Open Access Journals (Sweden)

    H. Salehi

    2002-12-01

    Full Text Available The electronic structure, density of state (DOS and electronic density of state inparaelectric cubic crystal Ba TiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW method in the framework of the density functional theory (DFT with the generalized gradient approximation (GGA by the WIEN2K package. The results show a direct band gap of 1.8 eV at the point in the Brillouin zone. The calculated band structure and density of state of BaTiO3 are in good agreement with theoretical and experimental results.

  16. Band structure of fcc-C60 solid state crystal study

    Directory of Open Access Journals (Sweden)

    S Javanbakht

    2009-09-01

    Full Text Available We studied the architecture of the C60 cluster to drive its atomic positions which can be seen at room temperature. We then used the obtained carbon positions as a basis set for the fcc structure to construct the fcc-C60 compound. Self consistent calculations were performed based on the density functional theory (DFT utilizing the accurate WIEN2K code to solve the single-particle Kohen-Sham equation within the augmented plane waves plus local orbital (APW+lo method. The cohesive energy has been found to be 1.537 eV for the fcc-C60 . The calculated small cohesive energy that results from the weak Van der Waals-London interactions among a C60 cluster with its nearest neighbors is in good agreement with experiment. The electron densities of states (DOSs were calculated for a C60 macromolecule as well as the fcc-C60 compound and the results were compared with each other. The band gap from DOS calculations has been found to be 0.7 eV. Band structures were also calculated within the generalized gradient approximation (GGA. The band structure calculation results in 1.04 eV for the direct band gap. Two kinds of ? and ? bonds were determined in the band structure. Our results are in good agreement with experiment and pseudopotential calculations.

  17. Self-isospectrality, tri-supersymmetry and band structure

    CERN Document Server

    Correa, Francisco; Nieto, Luis-Miguel; Plyushchay, Mikhail S

    2008-01-01

    We reveal an unexpected hidden supersymmetric structure in a self-isospectral system constructed on the base of the periodic finite-gap associated Lame equation. It admits three different choices of the Z_2-grading, under which three basic nontrivial integrals of motion coherently change their fermionic/bosonic nature, and generate a certain nonlinear supersymmetry. These integrals reflect the band structure, its separability, and characteristic properties of the band-edge states of the system, which can be interpreted as an electron in one-dimensional crystal produced by periodic electric and magnetic fields.

  18. Effect of Band Structure on the Symmetry of Superconducting States

    OpenAIRE

    Kuboki, Kazuhiro

    2001-01-01

    Effects of the band structure on the symmetry of superconducting (SC) states are studied. For a square lattice system with a nearest-neighbor attractive interaction, SC states with various symmetries are found by changing the band structure, or, the shape of the Fermi surface. The spin-triplet ($(p_x + ip_y)$-wave) and spin-singlet ($d$- or s-wave) SC states, and states with their coexistence ($d + ip_y$, $s + ip_y$) can be stabilized within the same type of interaction. The stability of inte...

  19. Deformation Bands: Strain Localization Structures in Highly Porous Sandstone

    Science.gov (United States)

    Fossen, H.; Schultz, R. A.; Shipton, Z. K.; Mair, K.

    2007-12-01

    Deformation bands are the most common strain localization feature found in deformed porous sandstones and sediments, including Quaternary deposits, soft gravity slides and tectonically affected sandstones in hydrocarbon reservoirs and aquifers. They occur as various types of tabular deformation zones where grain reorganization occurs by grain sliding, rotation and/or fracture during overall dilation, shearing, and/or compaction. These structures form in rocks and sediments where porosity exceeds approximately 15 percent, where the pore space allows for a more flexible grain reorganization that that seen in non- and low-porosity rocks. Deformation bands with a significant component of shear are most common and typically accommodate shear offsets of millimeters to centimeters. They can occur as single structures or cluster zones, and are the main deformation element of fault damage zones in porous rocks. Factors such as porosity, mineralogy, grain size and shape, lithification, state of stress and burial depth control the type of deformation band formed. The different types are controlled by deformation mechanisms: cataclasis, rigid grain reorganization (granular flow) and cementation and/or dissolution (wet diffusion). Most bands show a reduction in porosity and permeability, usually between 0 and 3 orders of magnitude. Of the different types, phyllosilicate bands and most notably cataclastic deformation bands show the largest reduction in permeability, and thus have the greatest potential to influence fluid flow. This is particularly so where the bands occur in clusters, and if dissolution accompanies the cataclasis. Disaggregation bands, where non-cataclastic, granular flow is the dominant mechanism, show less influence on fluid flow unless assisted by chemical compaction or cementation.

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

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    obtained from an ad hoc potential based on a Dirac-Slater atomic calculation for the ground-state configuration and with full Slater exchange in the atomic as well as in the crystal potential. The selection of this best potential is justified by comparing the calculated band structure to Fermi......The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure is.......e., emission of those electrons which are excited in a single-step process from initial states near the surface to final states outside the crystal. The electrons that are emitted from the surface in directions perpendicular to the crystal planes carry information on the one-dimensional surface density of...

  1. Novel structural flexibility identification in narrow frequency bands

    International Nuclear Information System (INIS)

    A Sub-PolyMAX method is proposed in this paper not only for estimating modal parameters, but also for identifying structural flexibility by processing the impact test data in narrow frequency bands. The traditional PolyMAX method obtains denominator polynomial coefficients by minimizing the least square (LS) errors of frequency response function (FRF) estimates over the whole frequency range, but FRF peaks in different structural modes may have different levels of magnitude, which leads to the modal parameters identified for the modes with small FRF peaks being inaccurate. In contrast, the proposed Sub-PolyMAX method implements the LS solver in each subspace of the whole frequency range separately; thus the results identified from a narrow frequency band are not affected by FRF data in other frequency bands. In performing structural identification in narrow frequency bands, not in the whole frequency space, the proposed method has the following merits: (1) it produces accurate modal parameters, even for the modes with very small FRF peaks; (2) it significantly reduces computation cost by reducing the number of frequency lines and the model order in each LS implementation; (3) it accurately identifies structural flexibility from impact test data, from which structural deflection under any static load can be predicted. Numerical and laboratory examples are investigated to verify the effectiveness of the proposed method. (paper)

  2. Fine structure in the profiles of strong diffuse interstellar bands

    Science.gov (United States)

    Galazutdinov, G. A.; Lo Curto, G.; Kre?owski, J.

    2008-06-01

    High-resolution echelle spectra of five reddened OB stars are used to analyse details of the profiles of diffuse interstellar bands (DIBs) at 4726, 4735, 5418, 5850, 6196, 6376, 6379 together with the well studied 5797, 5780 and 6614 ones. All targets do not show Doppler splitting in the interstellar CH 4300 band with the applied resolving power R = 115000. The profiles of DIBs differ from object to object except 5418 which looks invariant in our sample: the DIB is a good candidate for further study of possible isotopic effect. We also found that the width of bands at 5797 and 6614 probably is more sensitive to the temperature (and density) effects than that of other DIBs in the sample, though almost all diffuse bands are narrowest in most ?-type object (HD179406) of the sample. On the other hand, it can be just peculiar effect as in a case of unusual line of sight HD147889 which demonstrates very broad 5780 and 6614 diffuse bands what hardly can be explained by temperature effects. Based on data collected at the European Southern Observatory (ESO) 3.6-m telescope and the HARPS spectrograph (R = 115000). E-mail: gala@kasi.re.kr (GAG); glocurto@eso.org (GLC); jacek@astri.uni.torun.pl (JK)

  3. Chaos and structure of level densities

    Energy Technology Data Exchange (ETDEWEB)

    Moller, Peter [Los Alamos National Laboratory; Aberg, Sven [LUND SWEDEN; Uhrenholt, Henrik [LUND SWEDEN; Ickhikawa, Takatoshi [RIKEN

    2008-01-01

    The energy region of the first few MeV above the ground state shows interesting features of the nucleus. Beyond an ordered energy region just above the ground-state the dynamics changes, and chaotic features are observed in the neutron resonance region. The statistical properties of energies and wave-functions are common to all chaotic nuclei. However, if instead a global property, like the local level-density function is studied, strong structure effects emerge. In this contribution we discuss these two different facets of warm nuclei. In section 2 the onset of chaos with increasing excitation energy is discussed, with both experimental observations and proposed theoretical mechanisms as starting points. The structure of level densities in the same excitation energy region based on the two different starting points, is treated in section 3, where we give a short presentation of a newly developed combinatorial level-density modell. Some results from the model are presented and discussed. Two coexisting facets of warm nuclei, quantum chaos and structure of the level density, are considered. A newly developed combinatorial level-density model is presented, and the role of collective enhancements discussed. An example of extreme parity enhancement is shown.

  4. Quasiparticle band structure and optical properties of the ?12 Si-Ge superstructure from first principles

    Science.gov (United States)

    Ahmadpour Monazam, Mohammad Reza; Hingerl, Kurt; Puschnig, Peter

    2013-08-01

    The quasiparticle band structure and dielectric function for the so-called magic sequence SiGe2Si2Ge2SiGe12 (or ?12) structure [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.108.027401 108, 027401 (2012)] are calculated by many-body perturbation theory (MBPT) within an ab initio framework. On top of density functional calculations within the local density approximation (LDA) leading to a fundamental band gap of 0.23 eV, we have computed the quasiparticle band structure within the G0W0 approach, opening the gap to 0.61 eV. Moreover, we have calculated the optical properties by solving the Bethe-Salpeter equation (BSE) for the electron-hole two-particle correlation function. When comparing the imaginary part of the dielectric function obtained at various levels of approximation-i.e., the independent particle approximation (or random phase approximation) based on (i) the LDA or (ii) GW band structures, and (iii) the BSE including local field effects and electron-hole correlationswe observe that the important first transition is better explained by taking into account excitonic effects. Moreover, the onset transition originating from the direct transition of the magic sequence structure is also investigated.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-12-07

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

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

    Science.gov (United States)

    Wang, Jianwei; Zhang, Yong

    2014-12-01

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

  7. Multi-band polarization insensitive metamaterial absorber with dual cross-wires structure

    Science.gov (United States)

    Yao, Li-fang; Li, Min-hua; Zhai, Xiao-min; Wang, Hui-bo; Dong, Jian-feng

    2015-11-01

    A five-band metamaterial absorber (MMA) based on a simple planar structure is proposed. It utilizes different areas of a single unit cell to match impedance, and produces different absorptive frequencies. Numerical calculation shows that the MMA has five different absorption peaks at 3.78 GHz, 7.66 GHz, 10.9 GHz, 14.5 GHz and 16.7 GHz, and their absorption rates reach 95.5%, 98.6%, 95.7%, 96.6% and 99.8%, respectively. The proposed structure is polarization insensitive for transverse electric (TE) and transverse magnetic (TM) incident waves. Also, the absorptive characteristics over large incident angles are examined. In addition, we analyze the absorption mechanism by the surface current density and power flow density distributions. This simple structure provides a way to design multi-band MMA, and also saves the cost of fabrication.

  8. Theoretical determinations of semiconductor band structures and optical properties, and applications to TPV devices

    Energy Technology Data Exchange (ETDEWEB)

    Geller, G.B.; Blazeck, T.S. [Bettis Atomic Power Laboratory, West Miffin, Pennsylvania 15122-0079 (United States)] Wolf, W. [c/o Molecular Simulations Inc., San Diego, California 92121-3752 (United States)] Mannstadt, W. [Northwestern University, Evanston, Illinois 60208-3112 (United States)

    1999-03-01

    Electron band structures have been calculated from first principles using the Full Potential Linearized Augmented Plane Wave (FLAPW) computational code (1), including nonlocal screened exchange (sX-LDA) and spin-orbit effects (2, 3) for representative elemental, binary III-V and II-VI semiconductors, and configurationally optimized In{sub x}Ga{sub 1{minus}x}As. Predicted band gaps for narrow gap semiconductors (Ge, InAs, In{sub x}Ga{sub 1{minus}x}As and InSb) are all within 20{percent} of experimental values, compared with errors of over 100{percent} (negative band gaps) obtained with previous calculations based on the Local Density Approximation. Effects of In{sub x}Ga{sub 1{minus}x}As conduction band dispersion on TPV device quantum efficiency are illustrated. {copyright} {ital 1999 American Institute of Physics.}

  9. Study of different shape Electromagnetic Band Gap (EBG) structures for single and dual band applications

    Scientific Electronic Library Online (English)

    Nagendra, Kushwaha; Raj, Kumar.

    2014-06-01

    Full Text Available In this paper, single and dual band EBG structures for wider bandwidth are proposed. In each of the discussed EBGs, a metallic patch of regular geometry is chosen for the unit element. The patch is further modified by cutting slots to get extra inductance and capacitance which results into lower cut [...] -off frequency and larger bandwidth. The proposed EBG structures are compared with the standard mushroom type EBG with respect to surface wave attenuation. The -20 dB cut-off frequencies and bandwidths of the various EBGs are compared. The effect of unit element size, gap between unit elements and via diameter on the transmission response is presented. Among the discussed EBGs, the swastika type structure is compact, single band and has wider bandwidth. The square patch with a single disconnected loop type slot EBG and the Fractal EBG are dual band. While square patch is more compact, the fractal EBG has wider bandwidth. All the EBGs can be useful in the design of antenna and other microwave circuits.

  10. Joint density of states of wide-band-gap materials by electron energy loss spectroscopy

    International Nuclear Information System (INIS)

    Kramers-Kronig analysis for parallel electron energy loss spectroscopy (PEELS) data is developed as a software package. When used with a JEOL 4000EX high-resolution transmission electron microscope (HRTEM) operating at 100 keV this allows us to obtain the dielectric function of relatively wide band gap materials with an energy resolution of approx 1.4 eV. The imaginary part of the dielectric function allows the magnitude of the band gap to be determined as well as the joint-density-of-states function. Routines for obtaining three variations of the joint-density of states function, which may be used to predict the optical and dielectric response for angle-resolved or angle-integration scattering geometries are also described. Applications are presented for diamond, aluminum nitride (AlN), quartz (SiO2) and sapphire (Al2O3). The results are compared with values of the band gap and density of states results for these materials obtained with other techniques. (authors)

  11. 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 lower...

  12. Band structure analysis of the conduction-band mass anisotropy in 6H and 4H SiC

    OpenAIRE

    Lambrecht, Walter R. L.; Segall, Benjamin

    1995-01-01

    The band structures of 6H and 4H SiC calculated by means of the FP-LMTO method are used to determine the effective mass tensors for their conduction-band minima. The results are shown to be consistent with recent optically detected cyclotron resonance measurements and predict an unusual band filling dependence for 6H-SiC.

  13. X-Band Photonic Band-Gap Accelerator Structure Breakdown Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Marsh, Roark A.; /MIT /MIT /NIFS, Gifu /JAERI, Kyoto /LLNL, Livermore; Shapiro, Michael A.; Temkin, Richard J.; /MIT; Dolgashev, Valery A.; Laurent, Lisa L.; Lewandowski, James R.; Yeremian, A.Dian; Tantawi, Sami G.; /SLAC

    2012-06-11

    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.

  14. Waveguiding in surface plasmon polariton band gap structures

    DEFF Research Database (Denmark)

    Bozhevolnyi, S.I.; stergaard, John Erland

    2001-01-01

    Using near-held optical microscopy, we investigate propagation and scattering of surface plasmon polaritons (SPP's) excited in the wavelength range of 780-820 nm at nanostructured gold-film surfaces with areas of 200-nm-wide scatterers arranged in a 400-nm-period triangular lattice containing line defects. We observe the SPP reflection by such an area and SPP guiding along line defects at 782 nm, as well as significant deterioration of these effects is 815 nm, thereby directly demonstrating the SPP band gap effect and showing first examples of SPP channel waveguides in surface band gap structures.

  15. Electronic band structure of magnetic bilayer graphene superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Pham, C. Huy; Nguyen, T. Thuong [Theoretical and Computational Physics Department, Institute of Physics, VAST, 10 Dao Tan, Ba Dinh Distr., Hanoi 10000 (Viet Nam); SISSA/International School for Advanced Study, Via Bonomea 265, I-34136 Trieste (Italy); Nguyen, V. Lien, E-mail: nvlien@iop.vast.ac.vn [Theoretical and Computational Physics Department, Institute of Physics, VAST, 10 Dao Tan, Ba Dinh Distr., Hanoi 10000 (Viet Nam); Institute for Bio-Medical Physics, 109A Pasteur, 1st Distr., Hochiminh City (Viet Nam)

    2014-09-28

    Electronic band structure of the bilayer graphene superlattices with ?-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic potential effects on the zero-energy touching point between the lowest conduction and the highest valence minibands of pristine bilayer graphene are exactly analyzed. Magnetic potential is shown also to generate the finite-energy touching points between higher minibands at the edges of Brillouin zone. The positions of these points and the related dispersions are determined in the case of symmetric potentials.

  16. Multi-band and broadband acoustic metamaterial with resonant structures

    International Nuclear Information System (INIS)

    We design an acoustic metamaterial (AM) with multi-band of negative modulus composed of different sized split hollow spheres (SHSs). From acoustic transmitted experiment, the AM exhibits simultaneously negative modulus at frequencies 914, 1298 and 1514 Hz. Based on the multi-band designed concept, broadband AM is fabricated by arraying gradually sized SHS. The transmission results indicate that this medium can achieve negative modulus at the frequency range from 900 to 1500 Hz. This kind of broadband AM is very convenient to couple with other structures to gain the double-negative AM.

  17. Multi-band and broadband acoustic metamaterial with resonant structures

    Energy Technology Data Exchange (ETDEWEB)

    Ding Changlin; Zhao Xiaopeng, E-mail: xpzhao@nwpu.edu.cn [Smart Materials Laboratory, Department of Applied Physics, Northwestern Polytechnical University, Xi' an 710129 (China)

    2011-06-01

    We design an acoustic metamaterial (AM) with multi-band of negative modulus composed of different sized split hollow spheres (SHSs). From acoustic transmitted experiment, the AM exhibits simultaneously negative modulus at frequencies 914, 1298 and 1514 Hz. Based on the multi-band designed concept, broadband AM is fabricated by arraying gradually sized SHS. The transmission results indicate that this medium can achieve negative modulus at the frequency range from 900 to 1500 Hz. This kind of broadband AM is very convenient to couple with other structures to gain the double-negative AM.

  18. Structurally tunable resonant absorption bands in ultrathin broadband plasmonic absorbers.

    Science.gov (United States)

    Butun, Serkan; Aydin, Koray

    2014-08-11

    Light absorption is a fundamental optical process playing significantly important role in wide variety of applications ranging from photovoltaics to photothermal therapy. Semiconductors have well-defined absorption bands with low-energy edge dictated by the band gap energy, therefore it is rather challenging to tune the absorption bandwidth of semiconductors. However, resonant absorbers based on plasmonic nanostructures and optical metamaterials emerged as alternative light absorbers due to spectrally selective absorption bands resulting from optical resonances. Recently, a broadband plasmonic absorber design was introduced by Aydin et al. with a reasonably high broadband absorption. Based on that design, here, structurally tunable, broadband absorbers with improved performance are demonstrated. This broadband absorber has a total thickness of 190 nm with 80% average measured absorption (90% simulated absorption) over the entire visible spectrum (400 - 700 nm). Moreover, the effect of the metal and the oxide thicknesses on the absorption spectra are investigated and results indicate that the shorter and the longer band-edge of broadband absorption can be structurally tuned with the metal and the oxide thicknesses, as well as with the resonator size. Detailed numerical simulations shed light on the type of optical resonances that contribute to the broadband absorption response and provide a design guideline for realizing plasmonic absorbers with structurally tunable bandwidths. PMID:25321029

  19. Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

    International Nuclear Information System (INIS)

    A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k?) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg1?xCdxTe, and In1?xGaxAsyP1?y lattice matched to InP, as example of IIIV compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors

  20. Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Dey, Anup, E-mail: a-dey2002@yahoo.com [Electronics and Communication Engineering Department, Kalyani Government Engineering College, Kalyani 741235 (India); Maiti, Biswajit [Physics Department, Kalyani Government Engineering College, Kalyani 741235 (India); Chanda, Debasree [Department of Engineering and Technological Studies, Kalyani University, Kalyani 741235 (India)

    2014-04-14

    A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k{sup ?}) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg{sub 1?x}Cd{sub x}Te, and In{sub 1?x}Ga{sub x}As{sub y}P{sub 1?y} lattice matched to InP, as example of IIIV compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.

  1. Manipulating the extraordinary acoustic transmission through metamaterial-based acoustic band gap structures

    Science.gov (United States)

    Akzbek, N.; Mattiucci, N.; Bloemer, M. J.; Sanghadasa, M.; D'Aguanno, G.

    2014-04-01

    We report theoretical predictions and experimental results on the formation of pass bands and stop bands of extraordinary acoustic transmission in multilayer structures based on alternating layers of acoustic metamaterial and air. The metamaterial layers can be made of any acoustically hard material perforated with a two-dimensional array of subwavelength apertures. In this way, it is possible to tailor the density and speed of sound of an otherwise acoustically bulk hard material with fixed properties. The sonic band structure allows transmission passband and stop bandgaps that depend on the layer thicknesses and effective properties of the metamaterials. In addition, we show the existence of resonant tunneling due to the formation of an acoustic passband in a spectral region of low transmission for a single layer. This opens the possibility to engineer different types of phononic materials to manipulate and control acoustic waves.

  2. Coupling effect of quantum wells on band structure

    Science.gov (United States)

    Jie, Chen; Weiyou, Zeng

    2015-10-01

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

  3. 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.

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

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure is obtained from an ad hoc potential based on a Dirac-Slater atomic calculation for the ground-state configuration and with full Slater exchange in the atomic as well as in the crystal potential. The selection of this best potential is justified by comparing the calculated band structure to Fermi-surface experiments and to optical-reflectance measurements up to 5-eV photon energy. The temperature and strain responses in the band structure are estimated from band calculations with four different lattice constants. The band structure was determined in the entire Brillouin zone and is applied to a calculation 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 of states. The present work includes a crude estimate of this surface density of states, which is derived from the bulk band structure by narrowing the d bands according to an effective number of neighbors per surface atom. Estimates of surface relaxation effects are also included.

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

    International Nuclear Information System (INIS)

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

  6. Band structure and optical properties of amber studied by first principles

    International Nuclear Information System (INIS)

    The band structure and density of states of amber is studied by the first principles calculation based on density of functional theory. The complex structure of amber has 214 atoms and the band gap is 5.0 eV. The covalent bond is combined C/O atoms with H atoms. The O 2p orbital is the biggest effect near the Fermi level. The optical properties' results show that the reflectivity is low, and the refractive index is 1.65 in visible light range. The highest absorption coefficient peak is at 172 nm and another higher peak is at 136 nm. These convince that the amber would have a pretty sheen and that amber is a good and suitable crystal for jewelry and ornaments

  7. Nuclear energy density optimization: Shell structure

    Science.gov (United States)

    Kortelainen, M.; McDonnell, J.; Nazarewicz, W.; Olsen, E.; Reinhard, P.-G.; Sarich, J.; Schunck, N.; Wild, S. M.; Davesne, D.; Erler, J.; Pastore, A.

    2014-05-01

    Background: Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. Purpose: In this work, we propose a new parametrization unedf2 of the Skyrme energy density functional. Methods: The functional optimization is carried out using the pounders optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parametrization unedf1, restrictions on the tensor term of the energy density have been lifted, yielding a very general form of the energy density functional up to second order in derivatives of the one-body density matrix. In order to impose constraints on all the parameters of the functional, selected data on single-particle splittings in spherical doubly-magic nuclei have been included into the experimental dataset. Results: The agreement with both bulk and spectroscopic nuclear properties achieved by the resulting unedf2 parametrization is comparable with unedf1. While there is a small improvement on single-particle spectra and binding energies of closed shell nuclei, the reproduction of fission barriers and fission isomer excitation energies has degraded. As compared to previous unedf parametrizations, the parameter confidence interval for unedf2 is narrower. In particular, our results overlap well with those obtained in previous systematic studies of the spin-orbit and tensor terms. Conclusions: unedf2 can be viewed as an all-around Skyrme EDF that performs reasonably well for both global nuclear properties and shell structure. However, after adding new data aiming to better constrain the nuclear functional, its quality has improved only marginally. These results suggest that the standard Skyrme energy density has reached its limits, and significant changes to the form of the functional are needed.

  8. Optimum design of band-gap beam structures

    DEFF Research Database (Denmark)

    Olhoff, Niels; Niu, Bin

    2012-01-01

    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 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 BernoulliEuler beams subjected to free, standing wave vibration or forced, time-harmonic wave propagation, and to study the associated creation of periodicity of the optimized beam designs. The beams are assumed to have variable cross-sectional area, given total volume and length, and to be made of a single, linearly elastic material without damping. Numerical results are presented for different combinations of classical boundary conditions, prescribed orders of the upper and lower natural frequencies of maximized natural frequency gaps, and a given minimum constraint value for the beam cross-sectional area. To study the band-gap for travelling waves, a repeated inner segment of the optimized beams is analyzed using Floquet theory and the waveguide finite element (WFE) method. Finally, the frequency response is computed for the optimized beams when these are subjected to an external time-harmonic loading with different excitation frequencies, in order to investigate the attenuation levels in prescribed frequency band-gaps. The results demonstrate that there is almost perfect correlation between the band-gap size/location of the emerging band structure and the size/location of the corresponding natural frequency gap in the finite structure.

  9. Spectral Density Functionals for Electronic Structure Calculations

    OpenAIRE

    Savrasov, S.Y.; G. Kotliar

    2003-01-01

    We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is probed in the region of interest. Since we have a variety of notions of locality in our formulation, our method is manifestly...

  10. Development of X-band accelerating structures for high gradients

    Science.gov (United States)

    Bini, S.; Chimenti, V.; Marcelli, A.; Palumbo, L.; Spataro, B.; A. Dolgashev, V.; Tantawi, S.; D. Yeremian, A.; Higashi, Y.; G. Grimaldi, M.; Romano, L.; Ruffino, F.; Parodi, R.

    2012-07-01

    Short copper standing wave (SW) structures operating at an X-band frequency have been recently designed and manufactured at the Laboratori Nazionali di Frascati of the Istituto Nazionale di Fisica Nucleare (INFN) using the vacuum brazing technique. High power tests of the structures have been performed at the SLAC National Accelerator Laboratory. In this manuscript we report the results of these tests and the activity in progress to enhance the high gradient performance of the next generation of structures, particularly the technological characterization of high performance coatings obtained via molybdenum sputtering.

  11. Analysis of photonic band-gap structures in stratified medium

    DEFF Research Database (Denmark)

    Tong, Ming-Sze; Yinchao, Chen; Lu, Yilong; Krozer, Viktor; Kagoshima, Kenichi; Kim, Hyeong-Seok; Chang, Tae-Gyu

    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...... one-dimensional (1D) periodic and defective cases of PBG structures. Nevertheless, the findings reveal strong implications that flexibility of sampling and memory savings can be realized in multi-dimensional structures. Practical implications - The proposed method can be applied to various practical...

  12. Extended Hckel theory for band structure, chemistry, and transport. I. Carbon nanotubes

    OpenAIRE

    Kienle, D.; Cerd, J. I.; Ghosh, A.W.

    2006-01-01

    We describe a semiempirical atomic basis extended Hckel theoretical (EHT) technique that can be used to calculate bulk band structure, surface density of states, electronic transmission, and interfacial chemistry of various materials within the same computational platform. We apply this method to study multiple technologically important systems, starting with carbon nanotubes and their interfaces and silicon-based heterostructures in our follow-up paper [D. Kienle et al., J. Appl. Phys. 100,...

  13. Analysis of tunable photonic band structure in an extrinsic plasma photonic crystal

    Science.gov (United States)

    King, Tzu-Chyang; Yang, Chih-Chiang; Hsieh, Pei-Hung; Chang, Tsung-Wen; Wu, Chien-Jang

    2015-03-01

    In this work, we theoretically investigate the tunable photonic band structure (PBS) for an extrinsic plasma photonic crystal (PPC). The extrinsic PPC is made of a bulk cold plasma layer which is influenced by an externally periodic static magnetic field. The PBS can be tuned by the variation of the magnitude of externally applied magnetic field. In addition, we also show that the PBS can be changed as a function of the electron density as well as the thickness variation.

  14. Engineering Design of a Multipurpose X-band Accelerating Structure

    CERN Document Server

    Gudkov, Dmitry; Samoshkin, Alexander; Zennaro, Riccardo; Dehler, Micha; Raguin, Jean-Yves

    2010-01-01

    Both FEL projects, SwissFEL and Fermi-Elettra each require an X-band RF accelerating structure for optimal bunch compression at the respective injectors. As the CLIC project is pursuing a program for producing and testing the X-band high-gradient RF structures, a collaboration between PSI, Elettra and CERN has been established to build a multipurpose X-band accelerating structure. This paper focuses on its engineering design, which is based on the disked cells jointed together by diffusion bonding. Vacuum brazing and laser beam welding is used for auxiliary components. The accelerating structure consists of two coupler subassemblies, 73 disks and includes a wakefield monitor and diagnostic waveguides. The engineering study includes the external cooling system, consisting of two parallel cooling circuits and an RF tuning system, which allows phase advance tuning of the cell by deforming the outer wall. The engineering solution for the installation and sealing of the wake field monitor feed-through devices that...

  15. Effect of intraband variability on stable isotope and density time series obtained from banded corals

    Indian Academy of Sciences (India)

    S Chakraborty; R Ramesh; J M Lough

    2000-03-01

    Density, 18O and 13C were measured along two tracks, one close to the central growth axis and the other, ?20 off the axis, in a coral (Porites lutea) collected from the Stanley Reef, Central Great Barrier Reef, Australia. The 18O variations in the coral are well correlated with sea surface temperature changes. The common variances between the two tracks were about 60% in the 18O, 13C and the skeletal density variations. Part of the noise (40%) could be due to the difficulty of sampling exactly time contemporaneous parts of each band along the two tracks and part of it could be due to genuine intraband variability. In spite of the intraband variability, the time series obtained from the two tracks are similar, indicating that the dominant causative factor for the isotopic variations is external, i.e., the environmental conditions that prevail during the growth of the coral; density band formation does not appear to be directly controlled by the sea surface temperature.

  16. 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 Fvre, 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.

  17. Planar Dielectric Accelerator Structures at W-band

    International Nuclear Information System (INIS)

    We describe the operating principles, design, fabrication, assembly, and bench-test of a miniature planar dielectric traveling-wave accelerator structure made from dielectric brazed to oxygen-free electronic grade (OFE) copper. This work focuses on alumina ceramic (AL995) and diamond as dielectrics. This two-port device is matched to WR10 at input and output, and designed for charged particle acceleration at 91.392 GHz (W-band)

  18. Band structure in the polymer quantization of the harmonic oscillator

    OpenAIRE

    Barbero Gonzlez, Jess Fernando; Prieto, Jorge; Villaseor, Eduardo J. S.

    2013-01-01

    We discuss the detailed structure of the spectrum of the Hamiltonian for the polymerized harmonic oscillator and compare it with the spectrum in the standard quantization. As we will see the non-separability of the Hilbert space implies that the point spectrum consists of bands similar to the ones appearing in the treatment of periodic potentials. This feature of the spectrum of the polymeric harmonic oscillator may be relevant for the discussion of the polymer quantization of the scalar fiel...

  19. Tailoring the Phonon Band Structure in Binary Colloidal Mixtures

    OpenAIRE

    Fornleitner, J.; Kahl, G; Likos, C. N.

    2010-01-01

    We analyze the phonon spectra of periodic structures formed by two-dimensional mixtures of dipolar colloidal particles. These mixtures display an enormous variety of complex ordered configurations [J. Fornleitner {\\it et al.}, Soft Matter {\\bf 4}, 480 (2008)], allowing for the systematic investigation of the ensuing phonon spectra and the control of phononic gaps. We show how the shape of the phonon bands and the number and width of the phonon gaps can be controlled by chang...

  20. Air Density Measurements in a Mach 10 Wake Using Iodine Cordes Bands

    Science.gov (United States)

    Balla, Robert J.; Everhart, Joel L.

    2012-01-01

    An exploratory study designed to examine the viability of making air density measurements in a Mach 10 flow using laser-induced fluorescence of the iodine Cordes bands is presented. Experiments are performed in the NASA Langley Research Center 31 in. Mach 10 air wind tunnel in the hypersonic near wake of a multipurpose crew vehicle model. To introduce iodine into the wake, a 0.5% iodine/nitrogen mixture is seeded using a pressure tap at the rear of the model. Air density was measured at 56 points along a 7 mm line and three stagnation pressures of 6.21, 8.62, and 10.0 MPa (900, 1250, and 1450 psi). Average results over time and space show rho(sub wake)/rho(sub freestream) of 0.145 plus or minus 0.010, independent of freestream air density. Average off-body results over time and space agree to better than 7.5% with computed densities from onbody pressure measurements. Densities measured during a single 60 s run at 10.0 MPa are time-dependent and steadily decrease by 15%. This decrease is attributed to model forebody heating by the flow.

  1. Coexistent State of Charge Density Wave and Spin Density Wave in One-Dimensional Quarter Filled Band Systems under Magnetic Fields

    OpenAIRE

    Kishigi, Keita; Hasegawa, Yasumasa

    2000-01-01

    We theoretically study how the coexistent state of the charge density wave and the spin density wave in the one-dimensional quarter filled band is enhanced by magnetic fields. We found that when the correlation between electrons is strong the spin density wave state is suppressed under high magnetic fields, whereas the charge density wave state still remains. This will be observed in experiments such as the X-ray measurement.

  2. 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 densit...

  3. Collective band structures in doubly odd 136La nucleus

    International Nuclear Information System (INIS)

    Using heavy-ion nuclear reaction and in-beam ?-ray spectroscopy technique, high spin states of 136La have been studied. The nuclear reaction used is 130Te(11B, 5n) with a beam energy 60 MeV. The level scheme with three collective band structures has been updated with spin up to 20 ?. The collective backbending has been observed in ?h11/2 direct x ?h11/2 band. According to the TRS calculations, this backbending is due to the alignment of a pair of h11/2 neutrons. The signature splitting and inversion for the ?h11/2 direct x ?h11/2 band were also discussed. Other two bands based on 12- and 16+ levels were proposed as oblate deformation with ??-60 degree. They most probably originate from four- and six- quasiparticle configurations, that is, ?h11/2 direct x ?g7/2h11/22 and ?g7/2 direct x ?g7/22d5/2h11/22 respectively. (authors)

  4. Tuning of X-band traveling-wave accelerating structures

    International Nuclear Information System (INIS)

    This paper derives and explains the full procedure used to tune an X-band traveling-wave accelerating structure from the bead-pull measurement data. The local reflection of each cell caused by frequency detuning is calculated from the measured field profile deduced from the reflection from a dielectric perturbation (so-called bead) and is corrected by monitoring the input reflection coefficient. The structure output matching is made by tuning the last two cells to cancel the reflected wave. This method also gives the relationship of the reflection and frequency detuning, making it possible to evaluate the dimensional tolerances achieved in manufacture

  5. Collinear load study for X-band linear accelerator structure

    CERN Document Server

    Jin, K; Jiang, D M; Liu, Y Z

    2002-01-01

    The collinear load consists of few disk-loaded cavities coated with high-resistance material on the inside walls. The load terminates the accelerator section and forms a part of actual accelerating structure with collinear to the electron beam. Not only can it dissipate residual RF power of the accelerator section in the form of skin losses, but also the particles are still accelerated in the structure. In this paper, the design and technology of an X-band constant power-loss collinear load are described in detail and some results are presented.

  6. Band structure mapping of photonic crystal intersubband detectors

    Science.gov (United States)

    Schartner, S.; Golka, S.; Pflgl, C.; Schrenk, W.; Andrews, A. M.; Roch, T.; Strasser, G.

    2006-10-01

    The authors report on a quantum well infrared detector embedded in a surface-plasmon waveguide and processed into a deeply etched photonic crystal structure. The device was characterized by collecting the polarization dependent response spectra at different angles of incidence. With this method it is possible to map the photonic band structure by directly detecting the modes of the photonic crystal. It therefore represents a new and direct characterization procedure for photonic crystals. The device shows a strong mixing between TE and TM polarized modes, which is caused by the asymmetric vertical waveguide design.

  7. Two-Phase Shear Band Structures at Uniform Stress

    Science.gov (United States)

    Britton, Melanie M.; Callaghan, Paul T.

    1997-06-01

    Using NMR microscopy we measure the velocity distribution for a wormlike surfactant solution in the gap of a small angle cone-and-plate rheometer. This system, cetylpyridinium chloride/sodium salicylate 100 mM/60 mM, exhibits biphasic shear band structure when the applied shear rate exceeds the critical rate of strain beyond which a plateau is observed in the shear stress. The structure is characterized by two low/high shear interfaces and the region of high shear evolves by increasing width as the average gap shear is increased.

  8. Density Structure at the Edge of the Horsehead Nebula

    Science.gov (United States)

    Habart, E.; Abergel, A.; Boulanger, F.; Teyssier, D.; Verstraete, L.

    We will present near- and mid-infrared imaging observations of gas and dust emission of the Horsehead nebula emerging from the molecular cloud L1630. The 5-8.5 micron band of the ISOCAM camera has revealed that the edge of the Horsehead nebula, illuminated by an O star (? Ori, ? 100), presents a remarkably sharp bright filament (Abergel et al., 2000, 2001). This photo-dissociation region (PDR), seen edge-on, is an ideal target to study the gas density structure and the penetration of UV radiations across typical PDRs. Since much of the energy transfer that takes place between stars and gas occurs in photo-dissociation regions (PDRs), understanding their physical conditions is important in determining their role in regulating the star formation process. Using SOFI (Son of ISAAC) at the NTT, we have obtained an image of the Horsehead nebula in the 1-0 S(1) emission line of H2 at 2.12 microns revealing narrow filaments (width around 1 arcsec) spatially coincident with the aromatic emission. We have used the recent developments of the PDR model of Le Bourlot et al. (1993) to analyse our data. The adujstement of the brightness pr ofiles with the model strongly constrains the geometry and the density structure of individual structures. Moreover, the combination of H2 and ISOCAM data allows independant measurements of the local density, using the ratio IH_2 / IIR which depends very strongly on the local density, but neither on the total column density nor on the geometry.

  9. Trap density of states in n-channel organic transistors: variable temperature characteristics and band transport

    International Nuclear Information System (INIS)

    We have investigated trap density of states (trap DOS) in n-channel organic field-effect transistors based on N,N?-bis(cyclohexyl)naphthalene diimide (Cy-NDI) and dimethyldicyanoquinonediimine (DMDCNQI). A new method is proposed to extract trap DOS from the Arrhenius plot of the temperature-dependent transconductance. Double exponential trap DOS are observed, in which Cy-NDI has considerable deep states, by contrast, DMDCNQI has substantial tail states. In addition, numerical simulation of the transistor characteristics has been conducted by assuming an exponential trap distribution and the interface approximation. Temperature dependence of transfer characteristics are well reproduced only using several parameters, and the trap DOS obtained from the simulated characteristics are in good agreement with the assumed trap DOS, indicating that our analysis is self-consistent. Although the experimentally obtained Meyer-Neldel temperature is related to the trap distribution width, the simulation satisfies the Meyer-Neldel rule only very phenomenologically. The simulation also reveals that the subthreshold swing is not always a good indicator of the total trap amount, because it also largely depends on the trap distribution width. Finally, band transport is explored from the simulation having a small number of traps. A crossing point of the transfer curves and negative activation energy above a certain gate voltage are observed in the simulated characteristics, where the critical VG above which band transport is realized is determined by the sum of the trapped and free charge states below the conduction band edge

  10. Stable porous crystalline silicon with nanotubular structure: A predicted allotrope with direct band gap

    International Nuclear Information System (INIS)

    On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic properties reveal that this allotrope possesses a direct band gap wider by 0.5 eV than the indirect one of silicon with diamond structure. The crystal belongs to I41/AMD space group, showing anisotropic optical properties and Young modulus. The bulk modulus is 64.4 GPa and the density is 1.9 g/cm3, lower than that of the diamond silicon due to the presence of nanotubular holes. It is hopeful that the allotrope may widely expand applications of silicon in many fields due to its direct band gap and specific nanotubular structure

  11. Stable porous crystalline silicon with nanotubular structure: A predicted allotrope with direct band gap

    Science.gov (United States)

    Tang, Chi-Pui; Cao, Jie; Xiong, Shi-Jie

    2015-06-01

    On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic properties reveal that this allotrope possesses a direct band gap wider by 0.5 eV than the indirect one of silicon with diamond structure. The crystal belongs to I41/AMD space group, showing anisotropic optical properties and Young modulus. The bulk modulus is 64.4 GPa and the density is 1.9 g/cm3, lower than that of the diamond silicon due to the presence of nanotubular holes. It is hopeful that the allotrope may widely expand applications of silicon in many fields due to its direct band gap and specific nanotubular structure.

  12. Mesospheric ozone densities retrieved from OSIRIS observations of the oxygen A-band dayglow

    Science.gov (United States)

    Sheese, Patrick

    The Odin satellite was launched into orbit in early 2001 with one of its main objectives being to investigate ozone and ozone-related chemistry in the middle atmosphere. One of Odin's two instruments is the OSIRIS instrument, which scans the Earth's limb, observing Rayleigh-scattered sunlight with high vertical resolution and near-global coverage. An important feature that OSIRIS observes in the mesosphere is the emission of molecular oxygen A-band dayglow, the intensity of which is dependent on local ozone density. A kinetic-photochemical model of the A-band dayglow has been developed in order to forward model the OSIRIS observations. The model takes into account the most current measurements of photochemical reaction coefficients, line strengths, and incident solar flux, and assumes an MSIS background atmosphere. The observations and forward model are used in an iterative optimal estimation technique to solve the inverse problem of retrieving ozone density profiles between altitudes of 70 - 95 km. The results form a climatological database of upper mesospheric ozone, which is compared with near-coincident ozone retrievals from the SABER instrument aboard the TIMED satellite. A detailed error analysis is performed on the retrievals determining the sensitivity of the results to different sources of error, such as instrument noise, errors in the forward model parameters, and errors in the retrieval method itself. The retrievals are also examined to determine vertical, latitudinal, and seasonal variations. Variations are compared to previous and concurrent measurements from a number of other sources.

  13. Hybrid density functional calculations of the surface electronic structure of GdN

    Science.gov (United States)

    Marsoner Steinkasserer, Lukas Eugen; Paulus, Beate; Gaston, Nicola

    2015-06-01

    Rare-earth nitrides are a promising class of materials for application in spintronics, with GdN a particularly well-studied example. Here we perform band-structure calculations employing a hybrid density functional, which enables the band gap to be more accurately predicted through the inclusion of short-range exact exchange. The sensitivity of the band gap to the exchange term is demonstrated. The surface electronic structure is simulated through the use of slab models of the GdN(111) surface, which provide a consistent description of metallic surface states in the majority-spin channel.

  14. Simple metamaterial structure enabling triple-band perfect absorber

    Science.gov (United States)

    Van Dung, Nguyen; Son Tung, Bui; Khuyen, Bui Xuan; Yoo, Young Joon; Kim, Young Ju; Rhee, Joo Yull; Dinh Lam, Vu; Pak Lee, Young

    2015-09-01

    Two resonators in metamaterial usually correspond only to two absorption peaks. In this report, by breaking the symmetry, we could create multi-fundamental resonances at GHz frequencies in both simulation and experiment. First, a dual-band metamaterial absorber (MA) was achieved for 4.6 and 10.6 GHz. Next, by modifying the relative position of inner square, the triple-band MA was obtained with enhanced absorption properties. In addition, dependence on the polarization of the incident electromagnetic (EM) wave was clarified. The mechanism is elucidated to be an alteration of the coupling strength, which is made by changing the geometrical configuration of the inner square and the outer ring. It is shown that our structural configuration can be applied to the fields where the interaction with a wide range of EM waves exists or is needed.

  15. Dual-band metamaterial with a windmill-like structure

    Science.gov (United States)

    Xiong, Han; Hong, Jing-Song; Jin, Da-Lin

    2013-01-01

    A broadband negative refractive index metamaterial based on a windmill-like structure is proposed, and investigated numerically and experimentally at the microwave frequency range. From the numerical and experimental results, effect media parameters are retrieved, which clearly show that two broad frequency bands exist in which the permittivity and permeability are negative. The two negative bands are from 9.1 GHz to 10.5 GHz and from 12.05 GHz to 14.65 GHz respectively, and the negative bandwidth is 4 GHz. Due to the good bandwidth performance, the metallic cell with double negative property obtained in this paper is suitable for use in the design of multiband or broadband microwave devices.

  16. Dual-band metamaterial with a windmill-like structure

    International Nuclear Information System (INIS)

    A broadband negative refractive index metamaterial based on a windmill-like structure is proposed, and investigated numerically and experimentally at the microwave frequency range. From the numerical and experimental results, effect media parameters are retrieved, which clearly show that two broad frequency bands exist in which the permittivity and permeability are negative. The two negative bands are from 9.1 GHz to 10.5 GHz and from 12.05 GHz to 14.65 GHz respectively, and the negative bandwidth is 4 GHz. Due to the good bandwidth performance, the metallic cell with double negative property obtained in this paper is suitable for use in the design of multiband or broadband microwave devices. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  17. Fabrication of x-band accelerating structures at Fermilab

    Energy Technology Data Exchange (ETDEWEB)

    Tug T Arkan et al.

    2004-07-20

    The RF Technology Development group at Fermilab is working together with the NLC and GLC groups at SLAC and KEK on developing technology for room temperature X-band accelerating structures for a future linear collider. We built six 60-cm long, high phase advance, detuned structures (HDS or FXB series). These structures have 150 degrees phase advance per cell, and are intended for high gradient tests. The structures were brazed in a vacuum furnace with a partial pressure of argon, rather than in a hydrogen atmosphere. We have also begun to build 60-cm long, damped and detuned structures (HDDS or FXC/FXD series). We have built 5 FXC and 1 FXD structures. Our goal was to build six structures for the 8-pack test at SLAC by the end of March 2004, as part of the GLC/NLC effort to demonstrate the readiness of room temperature RF technology for a linear collider. This paper describes the RF structure factory infrastructure (clean rooms, vacuum furnaces, vacuum equipment, RF equipment etc.), and the fabrication techniques utilized (the machining of copper cells/couplers, quality control, etching, vacuum brazing, cleanliness requirements etc.) for the production of FXB and FXC/FXD structures.

  18. Crystal structure, electrical properties and electronic band structure of tantalum ditelluride

    CERN Document Server

    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)

  19. The crystal and electronic band structure of the diamond-like semiconductor Ag2ZnSiS4

    International Nuclear Information System (INIS)

    Highlights: ? The structure of Ag2ZnSiS4 is solved and refined in the space group Pn using single crystal X-ray diffraction. ? Electronic band structure calculations show that Ag2ZnSiS4 is a direct band gap semiconductor with a calculated band gap of 1.88 eV. ? The optical band gap of Ag2ZnSiS4 was experimentally determined as 3.28 eV. - Abstract: Single crystals of the new diamond-like semiconductor Ag2ZnSiS4 have been synthesized using high-temperature, solid state synthesis at 800 C. The compound crystallizes in the monoclinic, noncentrosymmetric space group Pn with a = 6.4052(1) ?, b = 6.5484(1) ?, c = 7.9340(1) ?, ? = 90.455(1) and R1 (for all data) = 2.42%. The electronic band structure and density of states were calculated using density functional theory (DFT) and the full potential linearized augmented plane wave (LAPW) method within the Wien2k program suite. The calculated band structure suggests that Ag2ZnSiS4 is a direct band gap semiconductor with a calculated band gap of 1.88 eV at the ?-point. The calculated density of states of Ag2ZnSiS4 is compared with that of AgGaS2. The band gap of Ag2ZnSiS4 was also determined experimentally as 3.28 eV via optical diffuse reflectance spectroscopy.

  20. Band structure approach to the resonant x-ray scattering

    CERN Document Server

    Elfimov, I S; Anisimov, V I; Sawatzky, G A

    2002-01-01

    We study the resonance behaviour of the forbidden 600 and 222 x-ray Bragg peaks in Ge using LDA band structure methods. These Bragg peaks remain forbidden in the resonant dipole scattering approximation even taking into account the non local nature of the band states. However they become allowed at resonance if the eigenstates of the unoccupied conduction band involve a hybridization of p like and d like atomic states. We show that the energy dependence of the resonant behaviour, including the phase of the scattering, is a direct measure of this p-d hybridization.and obtain quantitative agreement with experiment. A simple physical picture involving a product of dipole and quadrupolar transition matrix elements explains this behaviour and shows that it should be generally true for cases where the resonating atom is not at an inversion center. This has strong implications for the description of the resonance behavior of x-ray scattering in materials where the resonant atom is not at an inversion center such as ...

  1. Electronic structure and energy band offsets for ultrathin silicon nitride on Si(1 0 0)

    International Nuclear Information System (INIS)

    For the interfaces of CVD Si3N4 on Si(1 0 0) and directly-nitrided Si(1 0 0), chemical bonding features, energy band offsets and defect state density distributions have been studied using high-resolution X-ray photoelectron spectroscopy and total photoelectron yield spectroscopy. At nitride-Si(1 0 0) interfaces, Si-N bonding states in which each Si atom is bonded with one or three N atoms are formed predominantly, being presumably related to the structural strain induced by Si-N bonding at the interface. For nearly stoichiometric SiNx (x?1.3) in the thickness range of 1.0-17 nm which was prepared by 750 deg. C CVD or 700 deg. C direct-nitridation, the energy band gap was determined to be 5.40.1 eV from the energy loss spectra of N 1s photoelectrons. By analyzing the valence band spectra of thin SiNx/Si(1 0 0) heterostructures, the valence band offset between such SiNx and Si(1 0 0) was obtained to be 1.90.1 eV. For the direct-nitridation of Si(1 0 0) at 600 or 700 deg. C, an interface state density as low as ?1010 eV-1 cm-2 near Si midgap was confirmed by total photoelectron yield measurements

  2. Tunneling and the band structure of chaotic systems

    International Nuclear Information System (INIS)

    The dispersion laws of chaotic periodic systems are computed using the semiclassical periodic orbit theory to approximate the trace of the powers of the evolution operator. Aside from the usual real trajectories, complex orbits are also included. These turn out to be fundamental for a proper description of the band structure since they incorporate conduction processes through tunneling mechanisms. The results obtained, illustrated with the kicked-Harper model, are in excellent agreement with numerical simulations, even in the extreme quantum regime. (authors). 14 refs., 1 fig

  3. Band structure in the polymer quantization of the harmonic oscillator

    International Nuclear Information System (INIS)

    We discuss the detailed structure of the spectrum of the Hamiltonian for the polymerized harmonic oscillator and compare it with the spectrum in the standard quantization. As we will see the non-separability of the Hilbert space implies that the point spectrum consists of bands similar to the ones appearing in the treatment of periodic potentials. This feature of the spectrum of the polymeric harmonic oscillator may be relevant for the discussion of the polymer quantization of the scalar field and may have interesting consequences for the statistical mechanics of these models. (paper)

  4. Gender-related differences in the apparent timing of skeletal density bands in the reef-building coral Siderastrea siderea

    Science.gov (United States)

    Carricart-Ganivet, J. P.; Vsquez-Bedoya, L. F.; Cabanillas-Tern, N.; Blanchon, P.

    2013-09-01

    Density banding in skeletons of reef-building corals is a valuable source of proxy environmental data. However, skeletal growth strategy has a significant impact on the apparent timing of density-band formation. Some corals employ a strategy where the tissue occupies previously formed skeleton during as the new band forms, which leads to differences between the actual and apparent band timing. To investigate this effect, we collected cores from female and male colonies of Siderastrea siderea and report tissue thicknesses and density-related growth parameters over a 17-yr interval. Correlating these results with monthly sea surface temperature (SST) shows that maximum skeletal density in the female coincides with low winter SSTs, whereas in the male, it coincides with high summer SSTs. Furthermore, maximum skeletal densities in the female coincide with peak Sr/Ca values, whereas in the male, they coincide with low Sr/Ca values. Both results indicate a 6-month difference in the apparent timing of density-band formation between genders. Examination of skeletal extension rates also show that the male has thicker tissue and extends faster, whereas the female has thinner tissue and a denser skeletonbut both calcify at the same rate. The correlation between extension and calcification, combined with the fact that density banding arises from thickening of the skeleton throughout the depth reached by the tissue layer, implies that S. siderea has the same growth strategy as massive Porites, investing its calcification resources into linear extension. In addition, differences in tissue thicknesses suggest that females offset the greater energy requirements of gamete production by generating less tissue, resulting in differences in the apparent timing of density-band formation. Such gender-related offsets may be common in other corals and require that environmental reconstructions be made from sexed colonies and that, in fossil corals where sex cannot be determined, reconstructions must be duplicated in different colonies.

  5. Determination of the valence band structure of an alkali phosphorus oxynitride glass: A synchrotron XPS study on LiPON

    Energy Technology Data Exchange (ETDEWEB)

    Schwbel, Andr, E-mail: aschwoebel@surface.tu-darmstadt.de [Technische Universitt Darmstadt, Materials Science Department, Surface Science Division, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Precht, Ruben; Motzko, Markus; Carrillo Solano, Mercedes A. [Technische Universitt Darmstadt, Materials Science Department, Surface Science Division, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Calvet, Wolfram [Helmholzzentrum Berlin GmbH, Solar Energy Research, Heterogeneous Materials Systems, Albert Einstein Strae 15, 12489 Berlin (Germany); Hausbrand, Ren; Jaegermann, Wolfram [Technische Universitt Darmstadt, Materials Science Department, Surface Science Division, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany)

    2014-12-01

    Highlights: In situ photoemission of LiPON solid Li-ion electrolyte. We find that the valence band is similar to the known phosphates. We find evidence for a resonance at the O1s edge shown by a Fano profile. We find that the top of the valence band is due to N2p states. - Abstract: Lithium phosphorus oxynitride (LiPON) is a solid state electrolyte commonly used in thin film batteries (TFBs). Advanced TFBs face the issue of detrimental electrodeelectrolyte interlayer formation, related to the electronic structure of the interface. In this contribution, we study the valence band structure of LiPON using resonant photoemission and synchrotron photoemission with variable excitation energies. The identification of different valence band features is done according to the known valence band features of meta- and orthophosphates. Additionally we compare our results with partial density of states simulations from literature. We find that the valence band structure is similar to the known metaphosphates with an additional contribution of nitrogen states at the top of the valence band. From the results we conclude that synchrotron X-ray photoemission (XPS) is a useful tool to study the valence band structure of nitridated alkali phosphate glasses.

  6. Determination of the valence band structure of an alkali phosphorus oxynitride glass: A synchrotron XPS study on LiPON

    International Nuclear Information System (INIS)

    Highlights: In situ photoemission of LiPON solid Li-ion electrolyte. We find that the valence band is similar to the known phosphates. We find evidence for a resonance at the O1s edge shown by a Fano profile. We find that the top of the valence band is due to N2p states. - Abstract: Lithium phosphorus oxynitride (LiPON) is a solid state electrolyte commonly used in thin film batteries (TFBs). Advanced TFBs face the issue of detrimental electrodeelectrolyte interlayer formation, related to the electronic structure of the interface. In this contribution, we study the valence band structure of LiPON using resonant photoemission and synchrotron photoemission with variable excitation energies. The identification of different valence band features is done according to the known valence band features of meta- and orthophosphates. Additionally we compare our results with partial density of states simulations from literature. We find that the valence band structure is similar to the known metaphosphates with an additional contribution of nitrogen states at the top of the valence band. From the results we conclude that synchrotron X-ray photoemission (XPS) is a useful tool to study the valence band structure of nitridated alkali phosphate glasses

  7. First principles band structure calculations based on self-consistent screened Hartree-Fock exchange potential.

    Science.gov (United States)

    Shimazaki, Tomomi; Asai, Yoshihiro

    2009-04-28

    A screened Hartree-Fock (HF) exchange potential with the dielectric constant was previously reported by Shimazaki and Asai [Chem. Phys. Lett. 466, 91 (2008)], in which the inverse of the dielectric constant was used to represent a fraction of the HF exchange term. In that report, the experimentally obtained value for the dielectric constant was employed. Herein, we discuss a self-consistent technique, in which the value of the dielectric constant can be automatically determined. This technique enables the energy band structure to be determined without using the experimental value. The band energy structure of diamond is calculated, a self-consistent procedure is determined to give closer bandgaps compared with the local density approximation and the generalized gradient approximation. PMID:19405611

  8. A first principle study of band structure of III-nitride compounds

    International Nuclear Information System (INIS)

    The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data

  9. Synchronous changes in coral chromatophore tissue density and skeletal banding as an adaptive response to environmental change

    Science.gov (United States)

    Ardisana, R. N.; Miller, C. A.; Sivaguru, M.; Fouke, B. W.

    2013-12-01

    Corals are a key reservoir of biodiversity in coastal, shallow water tropical marine environments, and density banding in their aragonite skeletons is used as a sensitive record of paleoclimate. Therefore, the cellular response of corals to environmental change and its expression in skeletal structure is of significant importance. Chromatophores, pigment-bearing cells within the ectoderm of hermatypic corals, serve to both enhance the photosynthetic activity of zooxanthellae symbionts, as well as protect the coral animal from harmful UV radiation. Yet connections have not previously been drawn between chromatophore tissue density and the development of skeletal density bands. A histological analysis of the coral Montastrea faveolata has therefore been conducted across a bathymetric gradient of 1-20 m on the southern Caribbean island of Curaao. A combination of field and laboratory photography, serial block face imaging (SBFI), two-photon laser scanning microscopy (TPLSM), and 3D image analysis has been applied to test whether M. faveolata adapts to increasing water depth and decreasing photosynthetically active radiation by shifting toward a more heterotrophic lifestyle (decreasing zooxanthellae tissue density, increasing mucocyte tissue density, and decreasing chromatophores density). This study is among the first to collect and evaluate histological data in the spatial context of an entire unprocessed coral polyp. TPLSM was used to optically thin section unprocessed tissue biopsies with quantitative image analysis to yield a nanometer-scale three-dimensional map of the quantity and distribution of the symbionts (zooxanthellae) and a host fluorescent pigments (chromatophores), which is thought to have photoprotective properties, within the context of an entire coral polyp. Preliminary results have offered new insight regarding the three-dimensional distribution and abundance of chromatophores and have identified: (1) M. faveolata tissue collected from 8M SWD do not contain the abundant chromatophores present in M. faveolata collected from 20M SWD; and (2) a distinct difference in size and distribution of chromatophores between M. faveolata collected from 8-20M SWD. These results suggest that chromatophore cells may have an important photoenhancing function (reflection of light to help facilitate the collection of usable light that reaches the symbiotic algae for effective photosynthesis) rather than a photoinhibitive function (absorbing or refract light that may be harmful to zooxanthellae) which has been previously hypothesized.

  10. Density and temperature structure over northern Europe

    Science.gov (United States)

    Philbrick, C. R.; Schmidlin, F. J.; Grossmann, K. U.; Lange, G.; Offermann, D.; Baker, K. D.; Krankowsky, D.; von Zahn, U.

    1985-03-01

    During the Energy Budget Campaign, a number of profiles of the density and temperature were obtained to study the structure and variability of the atmosphere. The measurements were made using rocketborne instrumentation launched from Esrange, Sweden, and Andoya Rocket Range, Norway, during November and December 1980. The techniques included meteorological temperature sondes, passive falling sphere, accelerometer instrumented falling spheres, density gauges, mass spectrometers and infrared emission experiments. The instruments provided data covering the altitude range from 20 to 150 km. The measurements were made during periods which have been grouped into three categories by level of geomagnetic activity. Analysis has been made to compare the results and to examine the wave features and variations in the vertical profiles for scales ranging between hundreds of meters and tens of kilometers. Most of the features observed fit qualitatively within the range expected for internal gravity waves. However, the features in the profiles during one of the measurement periods are unusual and may be due to aurorally generated shock waves. The geomagnetic storm conditions caused temperature increases in the lower thermosphere which maximized in the 120-140 km region.

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

    Science.gov (United States)

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

    2015-12-01

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

  12. Covariant density functional theory: Reexamining the structure of superheavy nuclei

    Science.gov (United States)

    Agbemava, S. E.; Afanasjev, A. V.; Nakatsukasa, T.; Ring, P.

    2015-11-01

    A systematic investigation of even-even superheavy elements in the region of proton numbers 100 ?Z ?130 and in the region of neutron numbers from the proton-drip line up to neutron number N =196 is presented. For this study we use the five most up-to-date covariant energy density functionals of different types, with a nonlinear meson coupling, with density-dependent meson couplings, and with density-dependent zero-range interactions. Pairing correlations are treated within relativistic Hartree-Bogoliubov theory based on an effective separable particle-particle interaction of finite range and deformation effects are taken into account. This allows us to assess the spread of theoretical predictions within the present covariant models for the binding energies, deformation parameters, shell structures, and ? -decay half-lives. Contrary to the previous studies in covariant density functional theory, it was found that the impact of N =172 spherical shell gap on the structure of superheavy elements is very limited. Similar to nonrelativistic functionals, some covariant functionals predict the important role played by the spherical N =184 gap. For these functionals (NL3*, DD-ME2, and PC-PK1) there is a band of spherical nuclei along and near the Z =120 and N =184 lines. However, for other functionals (DD-PC1 and DD-ME ? ) oblate shapes dominate at and in the vicinity of these lines. Available experimental data are, in general, described with comparable accuracy and do not make it possible to discriminate between these predictions.

  13. Carrier Multiplication in Semiconductor Nanocrystals: Theoretical Screening of Candidate Materials Based on Band-Structure Effects

    International Nuclear Information System (INIS)

    Direct carrier multiplication (DCM) occurs when a highly excited electron-hole pair decays by transferring its excess energy to the electrons rather than to the lattice, possibly exciting additional electron-hole pairs. Atomistic electronic structure calculations have shown that DCM can be induced by electron-hole Coulomb interactions, in an impact-ionization-like process whose rate is proportional to the density of biexciton states ?XX. Here we introduce a DCM 'figure of merit' R2(E) which is proportional to the ratio between the biexciton density of states ?XX and the single-exciton density of states ?x, restricted to single-exciton and biexciton states that are coupled by Coulomb interactions. Using R2(E), we consider GaAs, InAs, InP, GaSb, InSb, CdSe, Ge, Si, and PbSe nanocrystals of different sizes. Although DCM can be affected by both quantum-confinement effects (reflecting the underly electronic structure of the confined dot-interior states) and surface effects, here we are interested to isolate the former. To this end the nanocrystal energy levels are obtained from the corresponding bulk band structure via the truncated crystal approximation. We find that PbSe, Si, GaAs, CdSe, and InP nanocrystals have larger DCM figure of merit than the other nanocrystals. Our calculations suggest that high DCM efficiency requires high degeneracy of the corresponding bulk band-edge states. Interestingly, by considering band structure effects we find that as the dot size increases the DCM critical energy E0 (the energy at which R2(E) becomes (ge)1) is reduced, suggesting improved DCM. However, whether the normalized E0/(varepsilon)g increases or decreases as the dot size increases depends on dot material

  14. Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells

    Science.gov (United States)

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

    2016-01-01

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

  15. Band Structure and Transport Properties of $CrO_{2}$

    CERN Document Server

    Lewis, S P; Sasaki, T; Lewis, Steven P.; Allen, Phillip B.; Sasaki, Taizo

    1996-01-01

    Local Spin Density Approximation (LSDA) is used to calculate the energy bands of both the ferromagnetic and paramagnetic phases of metallic CrO_2. The Fermi level lies in a peak in the paramagnetic density of states, and the ferromagnetic phase is more stable. As first predicted by Schwarz, the magnetic moment is 2 \\mu_B per Cr atom, with the Fermi level for minority spins lying in an insulating gap between oxygen p and chromium d states ("half-metallic" behavior.) The A_1g Raman frequency is predicted to be 587 cm^{-1}. Drude plasma frequencies are of order 2eV, as seen experimentally by Chase. The measured resistivity is used to find the electron mean-free path l, which is only a few angstroms at 600K, but nevertheless, resistivity continues to rise as temperature increases. This puts CrO_2 into the category of "bad metals" in common with the high T_c superconductors, the high T metallic phase of VO_2, and the ferromagnet SrRuO_3. In common with both SrRuO_3 and Sr_2RuO_4, the measured specific heat \\gamma ...

  16. Systematic design of phononic band-gap materials and structures by topology optimization

    DEFF Research Database (Denmark)

    Sigmund, Ole; Jensen, Jakob Sndergaard

    2003-01-01

    design and optimize periodic materials and structures exhibiting phononic band gaps. Firstly, we optimize infinitely periodic band-gap materials by maximizing the relative size of the band gaps. Then, finite structures subjected to periodic loading are optimized in order to either minimize the structural...

  17. Effect of band hybridization on the electronic structure of V(100) at interfaces

    International Nuclear Information System (INIS)

    We have investigated the role of s-p-d hybridization on the interface electronic structure of V(100)-M single interfaces, where M is a nonmagnetic metal having s, sp, or sd electrons near the Fermi level; in the sd case we consider two different configurations with full and partially filled d-bands. We have calculated the interface local density of states, using an empirical tight-binding hamiltonian within the Green-function-matching formalism. We find that if M is a metal not having p or d electrons at the Fermi level, the interface local density of states at the vanadium site retains the features of the surface local density of states. Surface electronic properties of V(100) are expected in the vanadium side for these interfaces. (Author)

  18. Analysis of band structure, transmission properties, and dispersion behavior of THz wave in one-dimensional parabolic plasma photonic crystal

    Science.gov (United States)

    Askari, Nasim; Mirzaie, Reza; Eslami, Esmaeil

    2015-11-01

    The photonic band gap of obliquely incident terahertz electromagnetic waves in a one-dimensional plasma photonic crystal is studied. The periodic structure consists of lossless dielectric and inhomogeneous plasma with a parabolic density profile. The dispersion relation and the THz wave transmittance are analyzed based on the electromagnetic equations and transfer matrix method. The dependence of effective plasma frequency and photonic band gap characteristics on dielectric and plasma thickness, plasma density, and incident angle are discussed in detail. A theoretical calculation for effective plasma frequency is presented and compared with numerical results. Results of these two methods are in good agreement.

  19. Structural Evolution of a Warm Frontal Precipitation Band During GCPEx

    Science.gov (United States)

    Colle, Brian A.; Naeger, Aaron; Molthan, Andrew; Nesbitt, Stephen

    2015-01-01

    A warm frontal precipitation band developed over a few hours 50-100 km to the north of a surface warm front. The 3-km WRF was able to realistically simulate band development, although the model is somewhat too weak. Band genesis was associated with weak frontogenesis (deformation) in the presence of weak potential and conditional instability feeding into the band region, while it was closer to moist neutral within the band. As the band matured, frontogenesis increased, while the stability gradually increased in the banding region. Cloud top generating cells were prevalent, but not in WRF (too stable). The band decayed as the stability increased upstream and the frontogenesis (deformation) with the warm front weakened. The WRF may have been too weak and short-lived with the band because too stable and forcing too weak (some micro issues as well).

  20. Analysis of photonic band-gap structures in stratified medium

    DEFF Research Database (Denmark)

    Tong, Ming-Sze; Yinchao, Chen

    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 where the spatial distributions contain step of up to five times larger than the original size, while simultaneously the flexibility of non-uniform sampling offers further savings on computational storage. Research limitations/implications - Research has been mainly limited to the simple one-dimensional (1D) periodic and defective cases of PBG structures. Nevertheless, the findings reveal strong implications that flexibility of sampling and memory savings can be realized in multi-dimensional structures. Practical implications - The proposed method can be applied to various practical structures 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 complicated structures. CPY Emerald Group Publishing Limited.

  1. Characterization of band structure for transverse acoustic phonons in Fibonacci superlattices by a bandedge formalism

    International Nuclear Information System (INIS)

    We present a divergence-free method to determine the characteristics of band structures and projected band structures of transverse acoustic phonons in Fibonacci superlattices. A set of bandedge equations is formulated to solve the band structures for the phonon instead of using the traditional dispersion relation. Numerical calculations show band structures calculated by the present method for the Fibonacci superlattice without numerical instability, which may occur in traditional methods. Based on the present formalism, the band structure for the acoustic phonons has been characterized by closure points and the projected bandgaps of the forbidden bands. The projected bandgaps are determined by the projected band structure, which is characterized by the cross points of the projected bandedges. We observed that the band structure and projected band structure and their characteristics were quite different for different generation orders and the basic layers for the Fibonacci superlattice. In this study, concise rules to determine these characteristics of the band structure and the projected band structure, including the number and the location of closure points of forbidden bands and those of projected bandgaps, in Fibonacci superlattices with arbitrary generation order and basic layers are proposed.

  2. A Brief Introduction to Band Structure in Three Dimensions

    CERN Document Server

    Iannucci, Peter

    2011-01-01

    Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially periodic potentials on the spectrum of a charged particle in one dimension. We would like to understand how to extend these methods to model actual crystalline materials. Along the way, we will explore the construction of periodic potentials in three dimensions, and we use this framework to relate the single-particle Hamiltonian to the potential contribution from each atom. We then construct a crude model system analogous to the semiconductor silicon, and demonstrate the appearance of level splitting and band gaps as the strength of the potential is varied, in accordance with our intuition from the one-dimensional case. We discuss refinements of the model to include many-particle effects, and finally we show how a careful choice of the potential function leads to good agre...

  3. Band structure of ABC-trilayer graphene superlattice

    International Nuclear Information System (INIS)

    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 ky direction for kx?=?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

  4. First principles electronic band structure and phonon dispersion curves for zinc blend beryllium chalcogenide

    International Nuclear Information System (INIS)

    A detailed theoretical study of structural, electronic and Vibrational properties of BeX compound is presented by performing ab-initio calculations based on density-functional theory using the Espresso package. The calculated value of lattice constant and bulk modulus are compared with the available experimental and other theoretical data and agree reasonably well. BeX (X = S,Se,Te) compounds in the ZB phase are indirect wide band gap semiconductors with an ionic contribution. The phonon dispersion curves are represented which shows that these compounds are dynamically stable in ZB phase

  5. First principles electronic band structure and phonon dispersion curves for zinc blend beryllium chalcogenide

    Energy Technology Data Exchange (ETDEWEB)

    Dabhi, Shweta, E-mail: venu.mankad@gmail.com; Mankad, Venu, E-mail: venu.mankad@gmail.com; Jha, Prafulla K., E-mail: venu.mankad@gmail.com [Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)

    2014-04-24

    A detailed theoretical study of structural, electronic and Vibrational properties of BeX compound is presented by performing ab-initio calculations based on density-functional theory using the Espresso package. The calculated value of lattice constant and bulk modulus are compared with the available experimental and other theoretical data and agree reasonably well. BeX (X = S,Se,Te) compounds in the ZB phase are indirect wide band gap semiconductors with an ionic contribution. The phonon dispersion curves are represented which shows that these compounds are dynamically stable in ZB phase.

  6. Photonic band gaps in three-dimensional network structures with short-range order

    International Nuclear Information System (INIS)

    We present a systematic study of photonic band gaps (PBGs) in three-dimensional (3D) photonic amorphous structures (PASs) with short-range order. From calculations of the density of optical states (DOS) for PASs with different topologies, we find that tetrahedrally connected dielectric networks produce the largest isotropic PBGs. Local uniformity and tetrahedral order are essential to the formation of PBGs in PASs, in addition to short-range geometric order. This work demonstrates that it is possible to create broad, isotropic PBGs for vector light fields in 3D PASs without long-range order.

  7. X-band coaxial standing-wave linear accelerator structure

    International Nuclear Information System (INIS)

    A new high efficiency X-Band, standing-wave linear accelerator cavity structure has been developed. It utilizes a shaped coaxial cavity as the coupling cavity between accelerating cavities for ?/2 mode operation, hence the overall diameter is extremely small while maintaining a very high shunt impedance. The coupling cavity and accelerating cavity are easily machined on opposite sides of a single cell, eliminating any subassembly steps. Cavity geometries were developed using the computer codes LACC and LALA. Prototype 1.5 MeV and 4.0 MeV, 20 cm long accelerators are now under development. The accelerators employ a stepped field focusing technique to keep the beam focused at low field levels. The beam dynamics code PARMELA was used to optimize the longitudinal bunching and transverse beam characteristics. The accelerator design parameters, as well as experimental results, are presented

  8. Anomalous decay of an atom in structured band gap reservoirs

    CERN Document Server

    Giraldi, Filippo

    2010-01-01

    We analyze the spontaneous emission of a two-level atom interacting with a special class of structured reservoirs of field modes with band gap edge coinciding with the atomic transition frequency. The exact time evolution of the population of the excited level is evaluated analytically through series of Fox-$H$ functions. Over estimated long time scales, inverse power law relaxations emerge, with powers decreasing continuously to $2$ according to the choice of the special reservoir. No trapping of the population of the excited level emerges. The same results are recovered in presence of $N-1$ atoms, each one in the ground state, described by the Dicke model. The power of the inverse power law decay results to be independent of $N$. A critical number $N_{\\alpha}^{\\left(\\star\\right)}$ is evaluated, such that, for $N \\gg N_{\\alpha}^{\\left(\\star\\right)}$, the inverse power law decay vanishes.

  9. Reading data stored in the state of metastable defects in silicon using band-band photoluminescence: Proof of concept and physical limits to the data storage density

    Energy Technology Data Exchange (ETDEWEB)

    Rougieux, F. E.; Macdonald, D. [Research School of Engineering, College of Engineering and Computer Science, The Australian National University, Canberra, ACT 0200 (Australia)

    2014-03-24

    The state of bistable defects in crystalline silicon such as iron-boron pairs or the boron-oxygen defect can be changed at room temperature. In this letter, we experimentally demonstrate that the chemical state of a group of defects can be changed to represent a bit of information. The state can then be read without direct contact via the intensity of the emitted band-band photoluminescence signal of the group of defects, via their impact on the carrier lifetime. The theoretical limit of the information density is then computed. The information density is shown to be low for two-dimensional storage but significant for three-dimensional data storage. Finally, we compute the maximum storage capacity as a function of the lower limit of the photoluminescence detector sensitivity.

  10. Reading data stored in the state of metastable defects in silicon using band-band photoluminescence: Proof of concept and physical limits to the data storage density

    International Nuclear Information System (INIS)

    The state of bistable defects in crystalline silicon such as iron-boron pairs or the boron-oxygen defect can be changed at room temperature. In this letter, we experimentally demonstrate that the chemical state of a group of defects can be changed to represent a bit of information. The state can then be read without direct contact via the intensity of the emitted band-band photoluminescence signal of the group of defects, via their impact on the carrier lifetime. The theoretical limit of the information density is then computed. The information density is shown to be low for two-dimensional storage but significant for three-dimensional data storage. Finally, we compute the maximum storage capacity as a function of the lower limit of the photoluminescence detector sensitivity

  11. Band structure and optical functions of K2ZnCl4 crystals in ferroelectric phase

    International Nuclear Information System (INIS)

    Band electronic structure (BS), density of states (DOS), and optical functions of K2ZnCl4 crystal for the orthorhombic space group of symmetry Pna21 corresponding to the ferroelectric phase (12 formula units in the crystallographic unit cell) have been calculated for the first time using the density functional theory based code VASP (Vienna Ab-initio Simulation Program). The valence-to-conduction band gap Eg of the crystal is found to be direct in the Γ-point of Brillouin zone. The effective masses m* have been calculated for the top valence and bottom conduction bands for different points and directions of Brillouin zone of the crystal and the results obtained have been analyzed. Peculiarities of the photon energy dependences n(E) and k(E) of refractive (n) and absorption (k) indices obtained in the range 0-28 eV have been identified on the basis of BS and DOS of the crystal. Calculated optical functions agree satisfactorily with the experimental data n(E) in the range of crystal's transparency, E < 5 eV.

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

    Science.gov (United States)

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

    2016-03-01

    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 HTCH407, about Fermi energy. Then, one-shot GW (G0W0) correction for precise computations of band structure is applied. Quasi-direct band gap of penta-graphene is obtained around 4.1-4.3 eV by G0W0 correction. Penta-graphene is an insulator and can be expected to have broad applications in future, especially in nanoelectronics and nanomechanics.

  13. Nuclear energy density optimization: Shell structure

    CERN Document Server

    Kortelainen, M; Nazarewicz, W; Olsen, E; Reinhard, P -G; Sarich, J; Schunck, N; Wild, S M; Davesne, D; Erler, J; Pastore, A

    2013-01-01

    Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of the local Skyrme energy density functional. The functional optimization is carried out using the POUNDerS optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parameterization UNEDF1, restrictions on the tensor term of the energy density have been lifted, yielding the most general form of the Skyrme energy density functional up to second order in derivatives of the one-body local density. In order to impose constraints on all the parameters of the functional, selected data on single-particle splittings in spherical doubly-magic nuclei have been included into the experimental dataset. The agreement with both bulk and spectroscopic nuclear properties achieved by the resulting UNEDF2 parameterization is comparable wi...

  14. Quasiparticle band structures and thermoelectric transport properties of p-type SnSe

    Science.gov (United States)

    Shi, Guangsha; Kioupakis, Emmanouil

    2015-03-01

    We used density functional and many-body perturbation theory to calculate the band structure and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients within the constant relaxation time approximation as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at low doping and high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 1019-1020 cm-3 range. This work was supported in part by the National Science Foundation (DMR-1254314) and in part by CSTEC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science. Computational resources were provided by the DOE NERSC facility.

  15. Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding

    Science.gov (United States)

    Medeiros, Paulo V. C.; Stafstrm, Sven; Bjrk, Jonas

    2014-01-01

    We use a band unfolding technique to recover an effective primitive cell picture of the band structure of graphene under the influence of different types of perturbations. This involves intrinsic perturbations, such as structural defects, and external ones, comprising nitrogen substitutions and the inclusion of graphene in adsorbed systems. In such cases, the band unfolding provides a reliable and efficient tool for quantitatively analyzing the effect of doping and defects on the electronic structure of graphene. We envision that this approach will become a standard method in the computational analysis of graphene's electronic structure in related systems.

  16. Band-structure analysis from photoreflectance spectroscopy in (Ga,Mn)As

    Energy Technology Data Exchange (ETDEWEB)

    Yastrubchak, Oksana; Gluba, Lukasz; Zuk, Jerzy [Institute of Physics, Maria Curie-Sklodowska University, 20-031 Lublin (Poland); Wosinski, Tadeusz; Andrearczyk, Tomasz; Domagala, Jaroslaw Z. [Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw (Poland); Sadowski, Janusz [Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland and MAX-Lab, Lund University, 22100 Lund (Sweden)

    2013-12-04

    Modulation photoreflectance spectroscopy has been applied to study the band-structure evolution in (Ga,Mn)As epitaxial layers with increasing Mn content. Structural and magnetic properties of the layers were characterized with high-resolution X-ray diffractometry and SQUID magnetometery, respectively. The revealed results of decrease in the band-gap-transition energy in the (Ga,Mn)As layers with increasing Mn content are interpreted in terms of a disordered valence band, extended within the band gap, formed, in highly Mn-doped (Ga,Mn)As, as a result of merging the Mn-related impurity band with the host GaAs valence band.

  17. Experimental determination of the band structure of photonic crystals of colloidal silica spheres

    International Nuclear Information System (INIS)

    A photonic band structure of colloidal crystals of silica spheres is analytically determined by a band model with three fitting parameters: the sphere size, the effective refractive index, and the band-gap. Optical properties of the crystals annealed at various temperatures were characterized by a procedure similar to X-ray diffraction technique, and the width of photonic band-gap measured from the transmission spectra experimentally servers as an additional check on the validation of the model. The photonic band structures defined by the band-gap, the refractive index, and the Brillouin zone are obviously superior to the use of the Bragg's expression involving simple zone folding.

  18. Theory of high temperature superconductivity in cuprates. 3: Energy bands, Fermi surfaces and density of states of the hole carriers in the presence of the local antiferromagnetic ordering

    Energy Technology Data Exchange (ETDEWEB)

    Ushio, Hideki [Tokyo National College of Technology, Hachioji (Japan); Kamimura, Hiroshi [Science Univ. of Tokyo (Japan). Inst. of Physics

    1997-12-30

    The authors have separated a hole carrier and a localized spin, by treating the exchange interaction between the spins of a carrier hole and a localized spin in a mean field sense. Then they have constructed the effective one-electron-type band structure for the hole carriers in the presence of the antiferromagnetic (AF) ordering of the localized spins. In the case of the undoped La{sub 2}CuO{sub 4} all the energy bands are fully occupied by electrons so that La{sub 2}CuO{sub 4} is an insulator. In this sense the present energy bands which include the many body effect fully is completely different from the ordinary energy band in the local density functional method. The top of the highest valence band is at ({pi}/a, {pi}/a, 0)-point, and the calculated Fermi surface is small as far as the spin correlation length of the AF order is larger than the mean free path. Based on this energy band and Fermi surfaces the authors have calculated various normal state properties and explained their anomalous features, such as the x-dependence of the electronic specific heat, the linear temperature dependence of the resistivity down to {Tc}, the x-dependence of the Hall coefficient with the sign change, the large T dependence of R{sub H}, the incommensurate peak of the neutron scattering and the instability at x = 0.125.

  19. Solar spectral fine structure in 18-23 GHz band

    Scientific Electronic Library Online (English)

    J. R., Cecatto; K. R., Subramanian; H. S., Sawant.

    1999-09-01

    Full Text Available On 30th June 1989 high sensitivity-spectral resolution observations of solar radio bursts were carried out in the frequency range of 18 - 23 GHz. The burst observed at 17:46 UT was different from the 60 bursts observed so far in the sense that it exhibited a frequency fine structure superimposed on [...] the ongoing burst in its rising phase, i.e. an additional enhancement of the flux density of the order of 10 SFU, observed only in the 21 and 22 GHz frequency channels, lasting for about 4 s. Interaction of an emerging loop with an adjacent loop accelerated particles in that loop from which the broadband burst was emitted due to the gyrosynchrotron emission. The observed fine structure is interpreted as due to thermal gyro-emission at 6th harmonic of the gyrofrequency originated from a hot kernel with short lifetime located at the top of emerging loop. We derived the hot kernel source parameters, th e temperature as 8 10(7) K, the magnetic field as 1250 G and the density as 5 10(12) cm-3.

  20. Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes

    CERN Document Server

    Ferretti, Andrea; Martin-Samos, Layla; Bussi, Giovanni; Ruini, Alice; Montanari, Barbara; Harrison, Nicholas M

    2012-01-01

    The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \\beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic materials, this parameter can be theoretically evaluated by computing the complex band structure (CBS) -- or evanescent states -- of the material forming the tunneling junction. In this work we present the calculation of the CBS for organic polymers using a variety of computational schemes, including standard local, semilocal, and hybrid-exchange density functionals, and many-body perturbation theory within the GW approximation. We compare the description of localization and \\beta{} parameters among the adopted methods and with experimental data. We show that local and semilocal density functionals systematically underestimate the \\beta{} parameter, while hybrid-exchange schemes partially correct for this discrepancy, resulting in a much better agreement with GW calculations an...

  1. Handbook of the band structure of elemental solids from Z = 1 to Z = 112

    CERN Document Server

    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...

  2. High spin structure in a coupled bands model

    International Nuclear Information System (INIS)

    A coupled bands model proposed earlier is developed. It is a modification of the band crossing models with Coriolis interaction and conserves rotational invariance. It is applied to the phenomenological description of energies and transition rates for crossing rotational bands in even-even nuclei. Information on the strengths of band interactions has been deduced by a fit to experimental energies. The strange clockwise circling dependence of reduced transition probabilities on squared rotational frequencies in the yrast line has been described, and information on interband E2 moment matrix elements has been deduced by a fit to experimental transition rates. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    Ling, Chen, E-mail: chen.ling@tema.toyota.com; Zhou, Li Qin; Banerjee, Debasish; Jia, Hongfei

    2014-01-25

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

  4. Self-consistent band structure of the rutile dioxides NbO2, RuO2, and IrO2

    Science.gov (United States)

    Xu, J. H.; Jarlborg, T.; Freeman, A. J.

    1989-10-01

    The electronic structures of the rutile dioxides NbO2, RuO2, and IrO2 have been determined from self-consistent semirelativistic linear muffin-tin-orbital band calculations. The basis set is completed with s and p functions from ``empty spheres'' inserted in the open parts of the structure. The band results are analyzed in terms of Fermi-surface features, band positions, x-ray photoemission spectra, and joint density-of-state functions. Comparisons with available experimental data are, in general, favorable. In particular, the effects from self-consistency are pointed out by comparison with earlier non-self-consistent band results.

  5. Rietveld analysis and electronic bands structure on Tc superconductors systems

    International Nuclear Information System (INIS)

    A procedure for simultaneous refinement of structural and micro-structural disorder parameters for polycrystalline YBa2Cu3O7-x system is proposed. It is based on Rietveld method combined with Fourier analysis for broadened peaks Another purpose of this paper consists in electronic structure determination studied by using the self-consistent Tight Binding Linear Muffin-Tin Orbital Atomic Spheres Approximation TB-LMTO-ASA methods. The Rietveld method uses an analytical function that describes the profiles, usually pseudo-Voigt (pV) or Pearson VII (PVII). The parameters of the analytical profiles describe its amplitude, position and peak shape. The full width at half maximum (FWHM) is supposed to vary with the diffraction angle in agreement with the Caglioti, Paoletti and Ricci's relationship. The best structural parameters are determined in the least squares sense by the minimisation a classical residual using the Marquardt method. In this case, the peak profiles were modelled by the pseudo-Voigt function corrected by the instrumental asymmetry. The physical information obtained are: scale factor, lattice parameters, atomic position and displacements, atomic occupation numbers, temperature factor (isotropy or anisotropy), preferred orientation parameter, crystalline size and micro-strain along different crystallographic directions, distributions of crystallite size and micro-strain functions. This procedure was implemented on computer code and it has a friendly graphical interface based on pull down menus technique. From the experimental point of view the X-ray diffraction data were collected using a horizontal powder diffractometer in the Bragg-Brentano (BB) geometry with a Ni filtered CuK?, ? = 1.54178 A, at room temperature using a DRON 2 set-up. The diffraction profiles were measured with a proportional gas detector, a single channel pulse-height discrimination and a standard associated counting circuit. The electronic band calculations are based on the TB-LMTO program version 47 under 2.03 LINUX operating system version. The main steps of our calculations are: the generation of the overlapping potentials from the atomic Hartree potentials and the finding of the MT-radii, the calculation and drawing of the sphere overlaps, the finding of the interstitial spheres, the generation of the structure constants and the performing of self-consistent calculations. The LMTO method can be regarded as an LCAO (linear combination atomic orbitals) formalism in which the muffin-tin potential (MT), rather than the atomic potential, defines the set of basis functions used to construct the trial functions of the variational procedure. (authors)

  6. Global Kinetic Modeling of Banded Electron Structures in the Plasmasphere

    Science.gov (United States)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    Significant fluxes of 10 eV to 30 keV electrons have been detected in the plasmasphere, appearing as banded structures in energy with broad spatial extents and slowly evolving over several days. It is thought that these populations are decaying plasma sheet electrons injected into the corotating region of near-Earth space. This capture can occur when the convective electric field drops rapidly and the Alfven boundary suddenly outward, trapping the inner edge of the plasma sheet along closed drift paths. Our bounce-averaged kinetic model of superthermal electron transport is able to simulate this capture and the subsequent drift, diffusion, and decay of the plasma cloud. Results of this simulation will be shown and discussed, from the initial injection during the elevated convection to the final loss of the particles. It is thought that not only Coulomb collisions but also wave-particle interactions play a significant role in altering the plasma cloud. Quasilinear diffusion is currently being incorporated into the model and the importance of this mechanism will be examined. Also, the high anisotropy of the trapped population could be unstable and generate plasma waves. These and other processes will be investigated to determine the final fate of the cloud and to quantify where, how, and when the energy of the plasma cloud is deposited. Comparisons with CRRES observations of these events are shown to verify the model and explain the data.

  7. Refractory Coated/Lined Low Density Structures Project

    Data.gov (United States)

    National Aeronautics and Space Administration This project addresses the development of refractory coated or lined low density structures applicable for advanced future propulsion system technologies. The...

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

    International Nuclear Information System (INIS)

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

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

    International Nuclear Information System (INIS)

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

  10. Novel semiconductor solar cell structures: The quantum dot intermediate band solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Marti, A. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain)]. E-mail: amarti@etsit.upm.es; Lopez, N. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain); Antolin, E. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain); Canovas, E. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain); Stanley, C. [Department of Electronics and Electrical Engineering, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Farmer, C. [Department of Electronics and Electrical Engineering, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Cuadra, L. [Departamento de Teoria de la Senal y Comunicaciones- Escuela Politecnica Superior, Universidad de Alcala, Ctra. Madrid-Barcelona, km. 33600, 28805-Alcala de Henares (Madrid) (Spain); Luque, A. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain)

    2006-07-26

    The Quantum Dot Intermediate Band Solar Cell (QD-IBSC) has been proposed for studying experimentally the operating principles of a generic class of photovoltaic devices, the intermediate band solar cells (IBSC). The performance of an IBSC is based on the properties of a semiconductor-like material which is characterised by the existence of an intermediate band (IB) located within what would otherwise be its conventional bandgap. The improvement in efficiency of the cell arises from its potential (i) to absorb below bandgap energy photons and thus produce additional photocurrent, and (ii) to inject this enhanced photocurrent without degrading its output photo-voltage. The implementation of the IBSC using quantum dots (QDs) takes advantage of the discrete nature of the carrier density of states in a 0-dimensional nano-structure, an essential property for realising the IB concept. In the QD-IBSC, the IB arises from the confined electron states in an array of quantum dots. This paper reviews the operation of the first prototype QD-IBSCs and discusses some of the lessons learnt from their characterisation.

  11. Novel semiconductor solar cell structures: The quantum dot intermediate band solar cell

    International Nuclear Information System (INIS)

    The Quantum Dot Intermediate Band Solar Cell (QD-IBSC) has been proposed for studying experimentally the operating principles of a generic class of photovoltaic devices, the intermediate band solar cells (IBSC). The performance of an IBSC is based on the properties of a semiconductor-like material which is characterised by the existence of an intermediate band (IB) located within what would otherwise be its conventional bandgap. The improvement in efficiency of the cell arises from its potential (i) to absorb below bandgap energy photons and thus produce additional photocurrent, and (ii) to inject this enhanced photocurrent without degrading its output photo-voltage. The implementation of the IBSC using quantum dots (QDs) takes advantage of the discrete nature of the carrier density of states in a 0-dimensional nano-structure, an essential property for realising the IB concept. In the QD-IBSC, the IB arises from the confined electron states in an array of quantum dots. This paper reviews the operation of the first prototype QD-IBSCs and discusses some of the lessons learnt from their characterisation

  12. Theoretical investigation of the band structure of picene single crystals within the GW approximation

    Science.gov (United States)

    Yanagisawa, Susumu; Morikawa, Yoshitada; Schindlmayr, Arno

    2014-01-01

    We investigate the band dispersion and related electronic properties of picene single crystals within the GW approximation for the electronic self-energy. The width of the upper highest occupied molecular orbital (HOMOu) band along the ?-Y direction, corresponding to the b crystal axis in real space along which the molecules are stacked, is determined to be 0.60 eV and thus 0.11 eV larger than the value obtained from density-functional theory. As in our recent study of rubrene using the same methodology [S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev. B 88, 115438 (2013)], this increase in the bandwidth is due to the strong variation of the GW self-energy correction across the Brillouin zone, which in turn reflects the increasing hybridization of the HOMOu states of neighboring picene molecules from ? to Y. In contrast, the width of the lower HOMO (HOMOl) band along ?-Y remains almost unchanged, consistent with the fact that the HOMOl(?) and HOMOl(Y) states exhibit the same degree of hybridization, so that the nodal structure of the wave functions and the matrix elements of the self-energy correction are very similar.

  13. Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb

    Science.gov (United States)

    akan, Asl?; Sevik, Cem; Bulutay, Ceyhun

    2016-03-01

    The properties of a semiconductor are drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their electronic band structure and deformation potentials subject to various strains based on hybrid density functional theory. Guided by these first-principles results, we develop strain-compliant local pseudopotentials for use in the empirical pseudopotential method (EPM). We demonstrate that the newly proposed empirical pseudopotentials perform well close to band edges and under anisotropic crystal deformations. Using the EPM, we explore the heavy holelight hole mixing characteristics under different stress directions, which may be useful in manipulating their transport properties and optical selection rules. The very low 5 Ry cutoff targeted in the generated pseudopotentials paves the way for large-scale EPM-based electronic structure computations involving these lattice mismatched constituents.

  14. Mutual influence of structural distortion and superconductivity in systems with degenerate bands

    OpenAIRE

    Ghosh, Haranath; Behera, S N; Ghatak, S. K; Ray, D K

    1996-01-01

    The interplay between the band Jahn-Teller distortion and the superconductivity is studied for the system whose Fermi level lies in two-fold degenerate band. Assuming that the lattice distortion is coupled to the orbital electron density and the superconductivity arises due to BCS pairing mechanism between the electrons, the phase diagram is obtained for different doping with respect to half-filled band situation. The coexistence phase of superconductivity and distortion occurs within limited...

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

    Science.gov (United States)

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

    2016-02-01

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

  16. Systematic design of phononic band-gap materials and structures by topology optimization

    DEFF Research Database (Denmark)

    Sigmund, Ole; Jensen, Jakob Sndergaard

    2003-01-01

    Phononic band-gap materials prevent elastic waves in certain frequency ranges from propagating, and they may therefore be used to generate frequency filters, as beam splitters, as sound or vibration protection devices, or as waveguides. In this work we show how topology optimization can be used to design and optimize periodic materials and structures exhibiting phononic band gaps. Firstly, we optimize infinitely periodic band-gap materials by maximizing the relative size of the band gaps. Then, ...

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

    Indian Academy of Sciences (India)

    Arun Bharti; Suram Singh; S K Khosa

    2010-04-01

    The negative parity yrast bands of neutron-deficient 125-131Ce nuclei are studied by using the projected shell model approach. Energy levels, transition energies and $B(M1)/B(E2)$ ratios are calculated and compared with the available experimental data. The calculations reproduce the band-head spins of negative parity yrast bands and indicate the multi-quasiparticle structure for these bands.

  18. Refractory Coated/Lined Low Density Structures Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The innovation in this proposed effort is the development of refractory coated or lined low density structures. Lightweight structures are desirable for space...

  19. Measurements of band gap structure in diamond compressed to 370 GPa

    Science.gov (United States)

    Gamboa, Eliseo; Fletcher, Luke; Lee, Hae-Ja; Zastrau, Ulf; Gauthier, Maxence; Gericke, Dirk; Vorberger, Jan; Granados, Eduardo; Heimann, Phillip; Hastings, Jerome; Glenzer, Siegfried

    2015-06-01

    We present the first measurements of the electronic structure of dynamically compressed diamond demonstrating a widening of the band gap to pressures of up to 370 +/- 25 GPa. The 8 keV free electron laser x-ray beam from the Linac Coherently Light Source (LCLS) has been focussed onto a diamond foil compressed by two counter-propagating laser pulses to densities of up to 5.3 g/cm3 and temperatures of up to 3000 +/- 400 K. The x-ray pulse excites a collective interband transition of the valence electrons, leading to a plasmon-like loss. We find good agreement with the observed plasmon shift by including the pressure dependence of the band gap as determined from density functional theory simulations. This work was performed at the Matter at Extreme Conditions (MEC) instrument of LCLS, supported by the DOE Office of Science, Fusion Energy Science under Contract No. SF00515. This work was supported by DOE Office of Science, Fusion Energy Science under F.

  20. Electronic structure and band parameters for ZnX (X = O, S, Se, Te)

    CERN Document Server

    Karazhanov, S Z; Grossner, U; Kjekhus, A; Fjellvag, H; Svensson, B G

    2006-01-01

    First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the energy levels of the Zn-3d states, and overestimates the crystal-field splitting energy. Without spinorbit coupling, the order of the states at the top of VB is found to be normal for all the ZnX phases considered. Upon inclusion of the spinorbit coupling in calculations, ZnO in zinc-blende- and wurtzite-type phases become anomalous. It is shown that the Zn-3d electrons are responsible for the anomalous order. The effective masses of electrons and holes have been calculated and found that holes are much anisotropic and heavier than the electrons in agreement with experimental findings. The typical errors in calculated band gaps and related parameters originate from strong Coulomb correlations, which are found to be highly significant in ZnO. The LDA+U approach is found to corre...

  1. Density Functional Theory / Nudged Elastic Band Investigation of the Hydroxylation Reaction Mechanism Catalyzed by P450cam

    Science.gov (United States)

    Labute, Montiago; Henkelman, Graeme; McMahon, Benjamin

    2005-03-01

    We have calculated the complete minimum-energy reaction path for the hydroxylation of camphor by the P450 enzyme from Pseudomonas putida using the nudged elastic band method of Jonsson and co-workers[1]. Single-point force and energy calculations on pathway images were performed at the hybrid density functional level of theory (B3LYP) with large basis sets for the iron atom (6-311+G) and O2 ligand (6-31+G*) on a 100 atom active site extracted from a recent high-resolution crystal structure[2]. Our model includes the heme group liganded to both Cys357 and dioxygen and we also include Thr251 and Asp252, which have been shown to significantly affect product yield by mutational studies[3]. We find that, upon transfer of the 2nd electron to the active site, the Fe-O2 moiety is unstable and decays to a Fe-OOH- intermediate via a Asp252-H2O proton transfer chain. The barrier for dioxygen cleavage and the identity of the reactive species will be discussed. [1] H. Jonsson, G. Mills, K.W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulation, World Scientific (1998). [2] I. Schlichting, et al., Science 287, no. 5458, p. 1615-1622 (2000). [3] R. Davydov, et al., J. Am. Chem. Soc., 123: 1403-1415 (2001).

  2. The magneto-optical properties of semiconductors and the band structure of gallium nitride

    International Nuclear Information System (INIS)

    This thesis has applied magneto-optical techniques to enable a better understanding of the band structure of gallium nitride, particularly the complex behaviour expected as a result of strong valence band mixing. Effective hole masses are deduced from free excitonic-like transitions observed in magneto-reflectivity, to give a heavy A hole mass of 1.3 mo and the first experimental suggestion of a light B band mass. From the Landau-level-like transitions, once the phonon correction to the electron dispersion is considered, the deduced A valence band dispersion confirms the heavy mass, but also shows a large non-parabolicity. The effect of strain on the valence band is seen through different hole contributions to the g factor in the donor-bound exciton luminescence from heteroepitaxial compared with homoepitaxial material. Not only are the g-factors sensitive to strain, but they also are sensitive to the state of binding, being very different for the B 1s and 2s excitonic states. Despite this, in lower dimensional structures the observation of an enhanced g-factor suggests a re-ordered valence band in GaN/AlxGa1-xN quantum wells with respect to GaN epilayers, caused by a reversal of the states in the strained AlxGa1-xN barriers. The role of spontaneous and piezoelectric polarisation was found to be important in both quantitatively understanding the increased exciton binding energy with the reduction of the dimensionality in the wells, and observing a resonant phenomenon from an undoped GaN/AlxGa1-xN single heterojunction. The oscillating peak intensity was understood in terms of the changing screening efficiency of the two-dimensional electron gas. Finally, many-body effects within an electron-hole plasma in lnxAlyGa1-x-yAs quantum wells have been explored to study the effects of mass renormalisation at carrier densities typically present in laser devices. A peak in the mass renormalisation confirms the importance of excitonic correlations in the excited plasma. (author)

  3. Evolution of band structures in MoS2-based homo- and heterobilayers

    Science.gov (United States)

    Zhu, H. L.; Zhou, C. J.; Huang, X. J.; Wang, X. L.; Xu, H. Z.; Lin, Yong; Yang, W. H.; Wu, Y. P.; Lin, W.; Guo, F.

    2016-02-01

    Density functional theory calculations have been performed to elucidate the detailed evolution of band structures in MoS2-based homo- and heterobilayers. By constructing the energy-band alignments we observed that biaxial tensile and compressive strain in the constituent transition-metal dichalcogenide (TMD) monolayer shifts the states at the K C, Q C, and K V points down and up, respectively, while the states at the ΓV point are almost unaltered. In contrast, interlayer coupling tends to modify the states at the ΓV and Q C points by splitting the band-edge states of two strained or unstrained constituent TMD monolayers, while it does not affect the states at the K C and K V points. Considering the combined actions of strain and interlayer coupling, the relevant electronic parameters, especially the detailed evolution processes, of the band structures of the investigated bilayer systems can be clearly described. When further applying the extra biaxial strain to the three bilayer systems, it is found that energy differences ΔE(K C  ‑  Q C) and ΔE(K V  ‑  ΓV) decrease linearly as the increasing of the biaxial strain. According to the varying trends of ΔE(K C  ‑  Q C) and ΔE(K V  ‑  ΓV), MoS2 bilayer will maintain the indirect-bandgap character under any compressive or tensile strain. Differently, WS2/MoS2 heterobilayer transforms interestingly to the direct-bandgap material under the strain from  ‑1.6% to  ‑1.2% with the valence band maximum and conduction band minimum located at the K C and K V point respectively. The direct-to-indirect bandgap transition can be obtained for the WSe2/MoS2 heterobilayer when applying much larger extra tensile or compressive strain. The results offer an effective route to verify and tailor the electronic properties of TMD homo- and heterostructures and can be helpful in evaluating the performance of TMD-based electronic devices.

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

    International Nuclear Information System (INIS)

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

  5. Effect of Dimension & Material Composition on Transmission Coefficient and Tunneling Current of Double Quantum Barrier Structure with Band Nonparabolicity

    Directory of Open Access Journals (Sweden)

    Arpan Deyasi and Gourab Kumar Ghosh

    2012-12-01

    Full Text Available Transmission coefficient, eigen states and tunneling current density of a potentially symmetric quantum double barrier structure has been numerically computed using transfer matrix technique for qualitative analysis of resonant tunneling probability when realistic band structure of higher band gap material is taken into account. GaAs/AlxGa1-xAs material composition is taken as an example for calculation, and thickness of the barrier and well regions are varied along with material compositions of AlxGa1-xAs to study the effect on electrical parameters; and also to observe the existence of quasi-bound states. Effective mass mismatch at junctions is considered following envelope function approximation, and conduction band discontinuity is taken into account for computational purpose. Under low biasing condition, negative differential regions (NDR can be obtained which speaks in favor of tunneling current.

  6. Enhanced conduction band density of states in intermetallic EuTSi3 (T = Rh, Ir)

    Science.gov (United States)

    Maurya, Arvind; Bonville, P.; Thamizhavel, A.; Dhar, S. K.

    2015-09-01

    We report on the physical properties of single crystalline EuRhSi3 and polycrystalline EuIrSi3, inferred from magnetization, electrical transport, heat capacity and 151Eu Mössbauer spectroscopy. These previously known compounds crystallise in the tetragonal BaNiSn3-type structure. The single crystal magnetization in EuRhSi3 has a strongly anisotropic behaviour at 2 K with a spin-flop field of 13 T, and we present a model of these magnetic properties which allows the exchange constants to be determined. In both compounds, specific heat shows the presence of a cascade of two close transitions near 50 K, and the 151Eu Mössbauer spectra demonstrate that the intermediate phase has an incommensurate amplitude modulated structure. We find anomalously large values, with respect to other members of the series, for the RKKY Néel temperature, for the spin-flop field (13 T), for the spin-wave gap (≃ 20-25 K) inferred from both resistivity and specific heat data, for the spin-disorder resistivity in EuIrSi3 (≃ 240 μ Ω cm) and for the saturated hyperfine field (52 T). The enhanced values of the quantities that depend on the electronic density of states at the Fermi level, imply that the latter must be strongly enhanced in these two materials. EuIrSi3 exhibits a giant magnetoresistance ratio, with values exceeding 600% at 2 K in a field of 14 T.

  7. Band Structure of the Mn5Si3-, Tb5Si3-, and Tb5Ge3-type Compounds

    Science.gov (United States)

    Zabidi, N. A.; Kassim, H. A.; Shrivastava, K. N.

    2010-12-01

    The results of the band structure studies on Tb5Si3 and Tb5Ge3 as well as Mn5Si3 single crystals are reported. The compounds Tb5Si3 and Tb5Ge3 are metamagnetic because of a strong effect of magnetic field on the magnetization. The spin polarized and nonpolarized calculations give similar results in band structure for all of the compounds. The Fermi energy of Mn5Si3 is higher compared to Tb5Si3 and Tb5Ge3 while binding energy for Mn5Si3 is lower than in the other two compounds. The band gaps found in the Mn5Si3 compound are a bit higher when spin polarization is introduced in the calculation. The densities of states calculations show no electrons in the conduction band. This is the special finding of the present work. The bands Tb5Si3 and Tb5Ge3 but not Mn5Si3 exhibit metamagnetic behavior assigned to valence band electrons.

  8. Density Functional Theory Study of the Entangled Crystal, Magnetic, and Electronic Structures of PuGa3

    OpenAIRE

    Rudin, Sven P.

    2013-01-01

    Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than crystal structure. For DFT to correctly order the crystal structures in agreement with experiment requires special treatment of the electronic correlation in the 5f states, exemplified here by the GGA+U approach. The upper and lower Hubbard bands change with incr...

  9. Band structure and optical properties of highly anisotropic LiBa2[B10O16(OH)3] decaborate crystal

    International Nuclear Information System (INIS)

    The band structure (BS), charge density distribution and linear-optical properties of the anisotropic crystal LiBa2[B10O16(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 ?2 shows a good agreement. The anisotropy of the charge density distribution, BS dispersion and of the optical spectra originate from anisotropy between the 2pzB-2pzO and 2py,xB-2py,yO bonding orbitals. The observed anisotropy in the LBBOH is principally different from that of ?-BaB2O4 (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

  10. Design and analysis of defected ground structure transformer for dual-band antenna

    Directory of Open Access Journals (Sweden)

    Wai-Wa Choi

    2014-12-01

    Full Text Available This study presents a novel dual-band antenna design methodology utilising a dual-frequency impedance transformer with defected ground structure (DGS. The proposed dual-frequency DGS impedance transformer generates a second resonant frequency from a conventional single-band antenna, resulting dual-band operation. Simulation studies illustrate that the adopted design achieves versatile configurations for arbitrary operating frequencies and diverse input impedance ranges in planar antenna structures. To experimentally verify the proposed design methodology, a dual-frequency DGS impedance transformer was implemented for a 2.4 GHz monopole antenna to obtain a 900/2400 MHz dual-band antenna. Measurement shows that the 10 dB return loss bandwidth in 900 MHz band is 34.4 MHz, whereas that in 2400 MHz band is wider than 530 MHz. Typical monopole radiation patterns are observed at both operating bands.

  11. The 22Na band structure: the first Jsup(?)=6+ level

    International Nuclear Information System (INIS)

    Angular correlation and DSAM (Doppler shift attenuation method) lifetime measurements are reported for the 22Na 3706keV level. This level is shown to be the Jsup(?)=6+ member of the ground state band and decays to the Jsup(?)=4+ and 5+ states through E2 transitions of strengths: 6.9+-0.7 and 12.1+-1.6W.u., respectively. The experimental strengths of transitions between the 22Na ground state band members are reviewed and compared to the predictions of different models

  12. Hybrid density functional calculations of the band gap of Ga$_x$In$_{1-x}$N

    OpenAIRE

    Wu, Xifan; Walter, Eric J.; Rappe, Andrew M.; Car, Roberto; Selloni, Annabella

    2009-01-01

    Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of band gaps of semiconductors compared with local and semilocal approximations. Based on a recently developed order-$N$ method for calculating the exact exchange in extended insulating systems, we have implemented an efficient scheme to det...

  13. Approximate particle number projection with density dependent forces Superdeformed bands in the A=150 and A=190 regions

    CERN Document Server

    Valor, A; Robledo, L M

    2000-01-01

    We derive the equations for approximate particle number projection based on mean field wave functions with finite range density dependent forces. As an application ground bands of even-A superdeformed nuclei in the A=150 and A=190 regions are calculated with the Gogny force. We discuss nuclear properties such as quadrupole moments, moments of inertia and quasiparticle spectra, among others, as a function of the angular momentum. We obtain a good overall description.

  14. Photonic band structures in one-dimensional photonic crystals containing Dirac materials

    Science.gov (United States)

    Wang, Lin; Wang, Li-Gang

    2015-09-01

    We have investigated the band structures of one-dimensional photonic crystals (1DPCs) composed of Dirac materials and ordinary dielectric media. It is found that there exist an omnidirectional passing band and a kind of special band, which result from the interaction of the evanescent and propagating waves. Due to the interface effect and strong dispersion, the electromagnetic fields inside the special bands are strongly enhanced. It is also shown that the properties of these bands are invariant upon the lattice constant but sensitive to the resonant conditions.

  15. Photonic band structures in one-dimensional photonic crystals containing Dirac materials

    International Nuclear Information System (INIS)

    We have investigated the band structures of one-dimensional photonic crystals (1DPCs) composed of Dirac materials and ordinary dielectric media. It is found that there exist an omnidirectional passing band and a kind of special band, which result from the interaction of the evanescent and propagating waves. Due to the interface effect and strong dispersion, the electromagnetic fields inside the special bands are strongly enhanced. It is also shown that the properties of these bands are invariant upon the lattice constant but sensitive to the resonant conditions

  16. The Density Functional Theory Study of Structural and Electronical Properties of ZnO Clusters

    Directory of Open Access Journals (Sweden)

    O.V.Bovgyra

    2013-03-01

    Full Text Available Density functional theory studies of structural and electronic properties of small clusters were performed. For each cluster an optimization of structure and the basic properties of the band structure were conducted. It was determined that with increasing (n energetically more efficient in the small clusters is stabilization from the ring to fulleren-like structures containing tetragonal and hexagonal faces and all atoms have coordination number equal three. Among the clusters (ZnO12 with doped atoms most stable are clusters where Zn was replaced by Mn, Cu and Co atoms. Band gap in the electronic spectrum of doped clusters decreases due to p-d hybridization orbitals of the impurity atom with the orbitals of the oxygen atom.

  17. Engineering Electronic Band Structure for New Elpasolite Scintillators

    Science.gov (United States)

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

    2012-02-01

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

  18. Quasiparticle surface band structure and photoelectric threshold of Ge(111)-2x1

    International Nuclear Information System (INIS)

    The surface-state energies of the Ge(111)-2x1 surface are calculated using a quasiparticle self-energy approach. The surface structural parameters are determined through a local-density-functional total-energy minimization resulting in a buckled ?-bonded-chain geometry. The quasiparticle energies are computed using a first-order expansion of the electron self-energy operator in the screened Coulomb interaction with a model static dielectric matrix. Our calculated surface-state band gaps and dispersions of both the occupied and unoccupied surface states agree well with experiments. Further, the photoelectric threshold ? is found to be 4.73 eV, compared to 4.74--4.80 eV obtained experimentally

  19. De Haas-van Alphen effect and energy band structure in UB2

    International Nuclear Information System (INIS)

    We grew a single crystal of UB2 with the hexagonal structure and observed the de Haas-van Alphen (dHvA) oscillation. All of the dHvA branches, which are about seven in number, are detected in the limited angle regions. They are well explained by the 5f-itinerant relativistic band theory with an exchange and correlation potential in a local density approximation. Namely, UB2 is a compensated metal with an equal number of electron and hole. The Fermi surface consists of two closed but corrugated Fermi surfaces. The cyclotron masses are moderately heavy, ranging from 1.2 to 7.7 m0. (author)

  20. Density-Functional Tight-Binding Simulations of Curvature-Controlled Layer Decoupling and Band-Gap Tuning in Bilayer MoS2

    Science.gov (United States)

    Koskinen, Pekka; Fampiou, Ioanna; Ramasubramaniam, Ashwin

    2014-05-01

    Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroism due to the presence of time-reversal symmetry and the absence of inversion symmetry, making them promising candidates for valleytronics. In contrast, in bilayer TMDCs both symmetries are present and these desirable valley-selective properties are lost. Here, by using density-functional tight-binding electronic structure simulations and revised periodic boundary conditions, we show that bending of bilayer MoS2 sheets breaks band degeneracies and localizes states on separate layers due to bending-induced strain gradients across the sheets. We propose a strategy for employing bending deformations in bilayer TMDCs as a simple yet effective means of dynamically and reversibly tuning their band gaps while simultaneously tuning valley-selective physics.

  1. Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Shih-Jye [Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan (China); Lin, Ken-Huang; Li, Jia-Yun [Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung 804, Taiwan (China); Ju, Shin-Pon, E-mail: jushin-pon@mail.nsysu.edu.tw [Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung 804, Taiwan (China); Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 807, Taiwan (China)

    2014-10-07

    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.

  2. Vibrational dynamics and band structure of methyl-terminated Ge(111).

    Science.gov (United States)

    Hund, Zachary M; Nihill, Kevin J; Campi, Davide; Wong, Keith T; Lewis, Nathan S; Bernasconi, M; Benedek, G; Sibener, S J

    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 CD3-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 CH3-Ge(111) and CH3-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. PMID:26429030

  3. Vibrational dynamics and band structure of methyl-terminated Ge(111)

    Science.gov (United States)

    Hund, Zachary M.; Nihill, Kevin J.; Campi, Davide; Wong, Keith T.; Lewis, Nathan S.; Bernasconi, M.; Benedek, G.; Sibener, S. J.

    2015-09-01

    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 CD3-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 CH3-Ge(111) and CH3-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.

  4. Band structures in 121Xe and 119Xe excited by 12C induced reactions

    International Nuclear Information System (INIS)

    Band structures in 119,121Xe produced by 110,112Cd (12C,3n) reaction have been investigated using in-beam ? spectroscopic techniques. Details of the structures of the hsub(11/2) and gsub(7/2) bands are presented. A new dsub(3/2) decoupled band has been observed in 121Xe and a possible gsub(9/2) band in 119Xe. These collective features are discussed in the framework of the triaxial-rotor-plus-particle model, and the IFBA model. (orig.)

  5. Structural properties and quasiparticle band structures of Cu-based quaternary semiconductors for photovoltaic applications

    Science.gov (United States)

    Zhang, Yubo; Sun, Xiudong; Zhang, Peihong; Yuan, Xun; Huang, Fuqiang; Zhang, Wenqing

    2012-03-01

    Cu-based quaternary chalcogenide semiconductors (Cu2-II-IV-VI4) are a large group of materials that hold great promises for a variety of applications, especially as thin-film solar cell absorbers. However, despite intensive research activities, a systematic understanding of the evolution of the electronic and structural properties with chemical compositions of these materials is still lacking. In this paper, we present first-principles calculations of the structural and electronic properties of eight such semiconductors (Cu2-II-IV-VI4, with II = Zn and Cd; IV = Ge and Sn; VI = S and Se). The variation of the structural parameters with chemical compositions, investigated using the HSE06 hybrid functional, follows a few interesting trends. The quasiparticle bandgap, calculated using the state-of-the-art GW approximation, also varies systematically with chemical compositions. Effects of cation disordering on the band gaps are also investigated. This systematic understanding of the structural parameters and quasiparticle band gaps would be useful for future structural characterization and material design.

  6. Estimating tropical forest structure using LIDAR AND X-BAND INSAR

    Science.gov (United States)

    Palace, M. W.; Treuhaft, R. N.; Keller, M. M.; Sullivan, F.; Roberto dos Santos, J.; Goncalves, F. G.; Shimbo, J.; Neumann, M.; Madsen, S. N.; Hensley, S.

    2013-12-01

    Tropical forests are considered the most structurally complex of all forests and are experiencing rapid change due to anthropogenic and climatic factors. The high carbon stocks and fluxes make understanding tropical forests highly important to both regional and global studies involving ecosystems and climate. Large and remote areas in the tropics are prime targets for the use of remotely sensed data. Radar and lidar have previously been used to estimate forest structure, with an emphasis on biomass. These two remote sensing methods have the potential to yield much more information about forest structure, specifically through the use of X-band radar and waveform lidar data. We examined forest structure using both field-based and remotely sensed data in the Tapajos National Forest, Para, Brazil. We measured multiple structural parameters for about 70 plots in the field within a 25 x 15 km area that have TanDEM-X single-pass horizontally and vertically polarized radar interferometric data. High resolution airborne lidar were collected over a 22 sq km portion of the same area, within which 33 plots were co-located. Preliminary analyses suggest that X-band interferometric coherence decreases by about a factor of 2 (from 0.95 to 0.45) with increasing field-measured vertical extent (average heights of 7-25 m) and biomass (10-430 Mg/ha) for a vertical wavelength of 39 m, further suggesting, as has been observed at C-band, that interferometric synthetic aperture radar (InSAR) is substantially more sensitive to forest structure/biomass than SAR. Unlike InSAR coherence versus biomass, SAR power at X-band versus biomass shows no trend. Moreover, airborne lidar coherence at the same vertical wavenumbers as InSAR is also shown to decrease as a function of biomass, as well. Although the lidar coherence decrease is about 15% more than the InSAR, implying that lidar penetrates more than InSAR, these preliminary results suggest that X-band InSAR may be useful for structure and biomass estimation over large spatial scales not attainable with airborne lidar. In this study, we employed a set of less commonly used lidar metrics that we consider analogous to field-based measurements, such as the number of canopy maxima, measures of canopy vegetation distribution diversity and evenness (entropy), and estimates of gap fraction. We incorporated these metrics, as well as lidar coherence metrics pulled from discrete Fourier transforms of pseudowaveforms, and hypothetical stand characteristics of best-fit synthetic vegetation profiles into multiple regression analysis of forest biometric properties. Among simple and complex measures of forest structure, ranging from tree density, diameter at breast height, and various canopy geometry parameters, we found strong relationships with lidar canopy vegetation profile parameters. We suggest that the sole use of lidar height is limited in understanding biomass in a forest with little variation across the landscape and that there are many parameters that may be gleaned by lidar data that inform on forest biometric properties.

  7. Recent Results from Broad-Band Intensity Mapping Measurements of Cosmic Large Scale Structure

    Science.gov (United States)

    Zemcov, Michael B.; CIBER, Herschel-SPIRE

    2016-01-01

    Intensity mapping integrates the total emission in a given spectral band over the universe's history. Tomographic measurements of cosmic structure can be performed using specific line tracers observed in narrow bands, but a wealth of information is also available from broad-band observations performed by instruments capable of capturing high-fidelity, wide-angle images of extragalactic emission. Sensitive to the continuum emission from faint and diffuse sources, these broad-band measurements provide a view on cosmic structure traced by components not readily detected in point source surveys. After accounting for measurement effects and astrophysical foregrounds, the angular power spectra of such data can be compared to predictions from models to yield powerful insights into the history of cosmic structure formation. This talk will highlight some recent measurements of large scale structure performed using broad-band intensity mapping methods that have given new insights on faint, distant, and diffuse components in the extragalactic background light.

  8. Band structures in 98Ru and 99Ru

    International Nuclear Information System (INIS)

    The level schemes of 98sup(,)99Ru were studied with the reactions 8Mo(?,3n?) and 98Mo(?,4n?) at Esub(?) = 35 to 55 MeV, using a large variety of in-beam ?-ray detection techniques and conversion-electron measurements. A search for the 3- state was carried out with the reaction 98Ru(p,p'). The ground-state band of 98Ru was excited up to Jsup(?) = (12)+ and a negative-parity band up to (15)-. New levels in 98Ru were found at Esub(x) = 2285 (Jsup(?) = 4+), 2435 (Jsup(?) = (3-,4+), 2671, 3540, 4224, 4847, 4915 (Jsup(?) = (12)sup()), 4989 (Jsup(?) = (12sup())), 5521 (Jsup(?) = (13)-), 5889, 6591 (Jsup(?) = (15)-), and 7621 keV. New unambiguous spin and parity assignments were made for the levels at Esub(x) = 2014 and 3852 keV, as Jsup(?) = 3+ and 9-, respectivley. New levels in 99Ru were found at Esub(x) = 1976, 2021 (Jsup(?) = (15/2+)), 2393, 2401 (Jsup(?) = (17/2+)), 2875 (? = (+)), 3037, 3201 (Jsup(?) = (23/2)-), 3460 (J = (17/2)), 3484 (Jsup(?) = (21/2+)), 3985, 4224 (Jsup(?) = (27/2-)), and 5359 keV. The 1070 keV, Jsup(?) = 11/2- level in 99Ru has a half-life of 2.8 ns. A strongly excited negative-parity band is built on this level. A positive-parity band based on the ground state was excited up to Jsup(?) = (21/2+). The level schemes are well reproduced by the interacting boson model in the vibrational limit. (orig.)

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

    International Nuclear Information System (INIS)

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

  10. Band structure in odd-odd 86Nb

    International Nuclear Information System (INIS)

    Odd-odd 86Nb has been investigated to explore the interaction between single-particle and collective degrees of freedom. High-spin states were populated using the 58Ni(32S,3pn)86Nb reaction at 135 MeV. Cascades of 3 or more ? rays were detected with the early implementation of GAMMA-SPHERE while the evaporated charged particles were observed in the 96-element MICROBALL for channel selection. States have been observed with spins up to 3l? and rotational frequencies over 1.2 MeV/?. New bands appear at about 2.5 MeV and eventually become yrast. The level spacings in the yrast positive parity band show a large signature splitting whose phase reverses at the 10+ state, probably due to competition between quasiparticle alignment and rotation. The B(M1) values in this band also exhibit a large alteration, with strengths varying by an order of magnitude depending on the signatures of the states

  11. Electronic band structures of graphene nanoribbons with self-passivating edge reconstructions

    International Nuclear Information System (INIS)

    Using the nearest-neighbor tight-binding approach we study the electronic band structures of graphene nanoribbons with self-passivating edge reconstructions. For zigzag ribbons the edge reconstruction moves both the Fermi energy and the flat band down by several hundred meV, and the flat band is always found to be below the Fermi energy. The states featured by the flat band are shown to be mainly localized at the atoms belonging to several lattice lines closest to the edges. For armchair ribbons the edge reconstruction strongly modifies the band structure in the region close to the Fermi energy, leading to the appearance of a band gap even for ribbons which were predicted to be metallic in the model of standard armchair edges. The gap widths are, however, strongly different in magnitude and behave in different ways regarding the ribbon width.

  12. Direct band gap electroluminescence from bulk germanium at room temperature using an asymmetric fin type metal/germanium/metal structure

    International Nuclear Information System (INIS)

    We demonstrated direct band gap (DBG) electroluminescence (EL) at room temperature from n-type bulk germanium (Ge) using a fin type asymmetric lateral metal/Ge/metal structure with TiN/Ge and HfGe/Ge contacts, which was fabricated using a low temperature (<400?C) process. Small electron and hole barrier heights were obtained for TiN/Ge and HfGe/Ge contacts, respectively. DBG EL spectrum peaked at 1.55??m was clearly observed even at a small current density of 2.2??A/?m. Superlinear increase in EL intensity was also observed with increasing current density, due to superlinear increase in population of elections in direct conduction band. The efficiency of hole injection was also clarified

  13. Direct band gap electroluminescence from bulk germanium at room temperature using an asymmetric fin type metal/germanium/metal structure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Dong, E-mail: wang.dong.539@m.kyushu-u.ac.jp; Maekura, Takayuki; Kamezawa, Sho [Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan); Yamamoto, Keisuke; Nakashima, Hiroshi [Art, Science and Technology Center for Cooperative Research, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan)

    2015-02-16

    We demonstrated direct band gap (DBG) electroluminescence (EL) at room temperature from n-type bulk germanium (Ge) using a fin type asymmetric lateral metal/Ge/metal structure with TiN/Ge and HfGe/Ge contacts, which was fabricated using a low temperature (<400?C) process. Small electron and hole barrier heights were obtained for TiN/Ge and HfGe/Ge contacts, respectively. DBG EL spectrum peaked at 1.55??m was clearly observed even at a small current density of 2.2??A/?m. Superlinear increase in EL intensity was also observed with increasing current density, due to superlinear increase in population of elections in direct conduction band. The efficiency of hole injection was also clarified.

  14. InN/GaN Superlattices: Band Structures and Their Pressure Dependence

    DEFF Research Database (Denmark)

    Gorczyca, Iza; Suski, Tadek

    2013-01-01

    Creation of short-period InN/GaN superlattices is one of the possible ways of conducting band gap engineering in the green-blue range of the spectrum. The present paper reports results of photoluminescence experiments, including pressure effects, on a superlattice sample consisting of unit cells with one monolayer of InN and 40 monolayers of GaN. The results are compared with calculations performed for different types of superlattices: InN/GaN, InGaN/GaN, and InN/InGaN/GaN with single monolayers of InN and/or InGaN. The superlattices are simulated by band structure calculations based on the local density approximation (LDA) with a semi-empirical correction for the LDA gap error. A similarity is observed between the results of calculations for an InGaN/GaN superlattice (with one monolayer of InGaN) and the experimental results. This indicates that the fabricated InN quantum wells may contain some Ga atoms due to interdiffusion

  15. The magneto-optical properties of semiconductors and the band structure of gallium nitride

    CERN Document Server

    Shields, P A

    2001-01-01

    the wells, and observing a resonant phenomenon from an undoped GaN/Al sub x Ga sub 1 sub - sub x N single heterojunction. The oscillating peak intensity was understood in terms of the changing screening efficiency of the two-dimensional electron gas. Finally, many-body effects within an electron-hole plasma in ln sub x Al sub y Ga sub 1 sub - sub x sub - sub y As quantum wells have been explored to study the effects of mass renormalisation at carrier densities typically present in laser devices. A peak in the mass renormalisation confirms the importance of excitonic correlations in the excited plasma. This thesis has applied magneto-optical techniques to enable a better understanding of the band structure of gallium nitride, particularly the complex behaviour expected as a result of strong valence band mixing. Effective hole masses are deduced from free excitonic-like transitions observed in magneto-reflectivity, to give a heavy A hole mass of 1.3 m sub o and the first experimental suggestion of a light B ban...

  16. Plasma density measurements using chirped pulse broad-band Raman amplification

    CERN Document Server

    Vieux, G; Farmer, J P; Hur, M S; Issac, R C; Jaraszynski, D A

    2013-01-01

    Stimulated Raman backscattering is used as a non-destructive method to determine the density of plasma media at localized positions in space and time. By colliding two counter-propagating, ultra-short laser pulses with a spectral bandwidth larger than twice the plasma frequency, amplification occurs at the Stokes wavelengths, which results in regions of gain and loss separated by twice the plasma frequency, from which the plasma density can be deduced. By varying the relative delay between the laser pulses, and therefore the position and timing of the interaction, the spatio-temporal distribution of the plasma density can be mapped out.

  17. Ion band-state fusion: Reactions, power density, and the quantum reality question

    International Nuclear Information System (INIS)

    The effects that limit deuterium-deuterium (D-D) fusion in bound systems, as opposed to those limiting D-D fusion in free space, are the result of quantum-mechanical particle-particle wave function correlation, which may inhibit wave function overlap. Whether or not this occurs at room temperature is determined by system energy minimization, not Gamow theory. A counterintuitive example, known from atomic physics, that demonstrates how this alternative criterion may alter the relevant quantum mechanics is illustrated by the helium atom. At room temperature, near-complete overlap of the two helium electrons takes place when energy is minimized, while Gamow theory predicts negligible overlap. On the other hand, energy minimization does not predict that no nucleus-nucleus overlap ever occurs in any normal molecule. In D+ ion band-state matter, D+-D+ overlap occurs if the distributed charge view of quantum reality is correct, in which case D+ band-state matter converts to 4He++ band-state matter, releasing heat throughout a crystal lattice. This occurs in the limit x ? 1 in PdDx (in agreement with experiments), provided adequate crystalline order is present. Further deuterium loading requires that additional injected deuterium occupy ionic band-like states in which only a small fraction of each additional deuterium atom occupies a lattice unit cell. Then, in each nuclear reaction, again to minimize energy of the entire system, the energy is distributed over many lattice sites, inhibiting production of energetic particles. Theory shows that steady-state power is proportional to the loading current. These points are discussed. An expression for P is derived, and possible cold fusion reactions are summarized. 23 refs., 1 fig

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

    International Nuclear Information System (INIS)

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

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

    International Nuclear Information System (INIS)

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

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

    International Nuclear Information System (INIS)

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

  1. Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Appalakondaiah, S.; Vaitheeswaran, G., E-mail: gvaithee@gmail.com [Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500 046, Andhra Pradesh (India); Lebgue, S. [Laboratoire de Cristallographie, Rsonance Magntique et Modlisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Universit de Lorraine, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-ls-Nancy (France)

    2014-01-07

    The effects of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated structural properties with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared with standard DFT functionals. In particular, the calculated ground state lattice parameters, volume and bulk modulus obtained with Grimme's scheme, are found to agree well with experiments. The calculated vibrational frequencies demonstrate the dependence of the intra and inter-molecular interactions on FOX-7 under pressure. In addition, we also found a significant increment in the NH...O hydrogen bond strength under compression. This is explained by the change in bond lengths between nitrogen, hydrogen, and oxygen atoms, as well as calculated IR spectra under pressure. Finally, the computed band gap is about 2.3 eV with generalized gradient approximation, and is enhanced to 5.1 eV with the GW approximation, which reveals the importance of performing quasiparticle calculations in high energy density materials.

  2. Structure of Dipole Bands in 112In: Through Lifetime Measurement

    Science.gov (United States)

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

    2012-09-01

    High-spin states of the 112In nucleus have been populated via 100Mo(16O, p3n) reaction at 80 MeV beam energy. Lifetimes of excited states of dipole bands have been measured using Doppler-shift attenuation method. The B(M1) transition rates deduced from the measured lifetimes show a rapid decrease with increasing angular momentum. The decrease in B(M1) values are well accounted by the prediction of tilted axis cranking calculations. These measurements confirm the presence of shears mechanism in this nuclei.

  3. Determination of conduction and valence band electronic structure of anatase and rutile TiO2

    Indian Academy of Sciences (India)

    Jakub Szlachetko; Katarzyna Michalow-Mauke; Maarten Nachtegaal; Jacinto Sá

    2014-03-01

    Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelastic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti -band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase possesses localized states located in the band gap where electrons can be trapped, which are almost absent in the rutile structure. This could well explain the reported longer lifetimes in anatase. It was revealed that HR-XAS is insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps.

  4. Model comparison for the density structure across solar coronal waveguides

    CERN Document Server

    Arregui, I; Ramos, A Asensio

    2015-01-01

    The spatial variation of physical quantities, such as the mass density, across solar atmospheric waveguides governs the timescales and spatial scales for wave damping and energy dissipation. The direct measurement of the spatial distribution of density, however, is difficult and indirect seismology inversion methods have been suggested as an alternative. We applied Bayesian inference, model comparison, and model-averaging techniques to the inference of the cross-field density structuring in solar magnetic waveguides using information on periods and damping times for resonantly damped magnetohydrodynamic (MHD) transverse kink oscillations. Three commonly employed alternative profiles were used to model the variation of the mass density across the waveguide boundary. Parameter inference enabled us to obtain information on physical quantities such as the Alfv\\'en travel time, the density contrast, and the transverse inhomogeneity length scale. The inference results from alternative density models were compared a...

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

    International Nuclear Information System (INIS)

    The band structure of GdCo2, GdRh2, GdIr2 has been calculated by the APW method. A histogram of the density of states is presented for each compound. The bands are transition-metal-like, with s-d hybridization near the Fermi level. The 5d character near the Fermi level increases as one goes from Co to Ir

  6. Band structure and optical properties of hexagonal In-rich InxAl1-xN alloys

    International Nuclear Information System (INIS)

    Full potential linear augmented plane wave calculations have been performed to study the electronic and optical properties of In-rich InxAl1-xN alloys in the hexagonal wurtzite structure. Compositions of x = 0.9375, 0.8125 and 0.6875 are considered which follow from replacing one, three and five In atoms by Al in the 32-atom supercell. The new form of exchange correlation, i.e. Engel-Voskos generalized gradient approximation within density functional theory, is employed. The calculations yield the band structure and total density of states as well as the imaginary part ?2(?) of the ordinary and extraordinary dielectric function. The calculated dependence of the bandgap on the composition is in good agreement with recent experimental studies. A reversal of the valence band ordering is found between x = 0.8125 and 0.6875. The absorption features in the high-energy range of ?2(?) are related to critical points of the band structure. The transition energies for these van Hove singularities are determined and their bowing parameters are discussed. (paper)

  7. Band gap structure modification of amorphous anodic Al oxide film by Ti-alloying

    DEFF Research Database (Denmark)

    Canulescu, Stela; Rechendorff, K.; Borca, C. N.; Jones, N. C.; Bordo, Kirill; Schou, Jørgen; Nielsen, Lars Pleth; Hoffmann, S. V.; Ambat, Rajan

    2014-01-01

    The band structure of pure and Ti-alloyed anodic aluminum oxide has been examined as a function of Ti concentration varying from 2 to 20 at. %. The band gap energy of Ti-alloyed anodic Al oxide decreases with increasing Ti concentration. X-ray absorption spectroscopy reveals that Ti atoms are not...

  8. The crystal and electronic band structure of the diamond-like semiconductor Ag{sub 2}ZnSiS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Brunetta, Carl D.; Karuppannan, Balamurugan; Rosmus, Kimberly A. [Department of Chemistry and Biochemistry, Duquesne University, 600 Forbes Avenue, Pittsburgh, PA 15282 (United States); Aitken, Jennifer A., E-mail: aitkenj@duq.edu [Department of Chemistry and Biochemistry, Duquesne University, 600 Forbes Avenue, Pittsburgh, PA 15282 (United States)

    2012-03-05

    Highlights: Black-Right-Pointing-Pointer The structure of Ag{sub 2}ZnSiS{sub 4} is solved and refined in the space group Pn using single crystal X-ray diffraction. Black-Right-Pointing-Pointer Electronic band structure calculations show that Ag{sub 2}ZnSiS{sub 4} is a direct band gap semiconductor with a calculated band gap of 1.88 eV. Black-Right-Pointing-Pointer The optical band gap of Ag{sub 2}ZnSiS{sub 4} was experimentally determined as 3.28 eV. - Abstract: Single crystals of the new diamond-like semiconductor Ag{sub 2}ZnSiS{sub 4} have been synthesized using high-temperature, solid state synthesis at 800 Degree-Sign C. The compound crystallizes in the monoclinic, noncentrosymmetric space group Pn with a = 6.4052(1) Angstrom-Sign , b = 6.5484(1) Angstrom-Sign , c = 7.9340(1) Angstrom-Sign , {beta} = 90.455(1) Degree-Sign and R1 (for all data) = 2.42%. The electronic band structure and density of states were calculated using density functional theory (DFT) and the full potential linearized augmented plane wave (LAPW) method within the Wien2k program suite. The calculated band structure suggests that Ag{sub 2}ZnSiS{sub 4} is a direct band gap semiconductor with a calculated band gap of 1.88 eV at the {Gamma}-point. The calculated density of states of Ag{sub 2}ZnSiS{sub 4} is compared with that of AgGaS{sub 2}. The band gap of Ag{sub 2}ZnSiS{sub 4} was also determined experimentally as 3.28 eV via optical diffuse reflectance spectroscopy.

  9. Band gap widening by photonic crystal heterostructures composed of two dimensional holes and diamond structure

    Science.gov (United States)

    Chen, Shibin; Li, Dichen; Zhi-Hui, Yuan

    2013-06-01

    A new kind of heterostructures containing 3D diamond and 2D holes structures, and diamond-structure photonic crystals and 2D holes-structure photonic crystals fabricated by stereolithography and gel-casting with alumina were studied at microwave range, respectively. The heterostructures were designed by 2D holes structure embedded in 3D diamond structure, in which the lattice of three kinds of structures was equivalent. It was found that the band gaps of photonic crystal heterostructure were broadened by 124.6% and 150% comparing to that of diamond-structure crystal and 2D aerial holes structure. Experimental results showed the band gap broadened was not connected with a linear superposition of the band gap of 2D and 3D photonic crystals, which was the superposition of partial overlap.

  10. Features of the band structure for semiconducting iron, ruthenium, and osmium monosilicides

    International Nuclear Information System (INIS)

    The pseudopotential method has been used to optimize the crystal lattice and calculate the energy band spectra for iron, ruthenium and, osmium monosilicides. It is found that all these compounds are indirect-gap semiconductors with band gaps of 0.17, 0.22, and 0.50 eV (FeSi, RuSi, and OsSi, respectively). A distinctive feature of their band structure is the 'loop of extrema' both in the valence and conduction bands near the center of the cubic Brillouin zone.

  11. Kinetics of NREM Delta EEG Power Density Across NREM Periods Depend on Age and on Delta-Band Designation

    Science.gov (United States)

    Darchia, Nato; Tan, Xin; Feinberg, Irwin

    2008-01-01

    Study Objectives (1) To determine whether children and elderly exhibit the atypical kinetics of very low frequency (VLF) power found in young adults, (2) to test the hypothesis that variations in delta bandwidth designations can explain discrepancies in whether normalized delta power density declines across non-rapid eye movement periods (NREMPs) linearly or shows the curvature expected of exponential change, and (3) to test our hypothesis that the decline in normailized delta power density in children across NREMPs would have a slope similar to that which we had previously found in young adults and elderly. Methods In 3 age groups (mean ages 11, 22, and 71 years) NREM electroencephalograms were analyzed with fast Fourier transform for frequencies between 0.3 and 4 Hz in bands. Across-NREMP trends of normalized power density for various delta bands were analyzed by analyses of variance for linearity, curvature, and age interactions. Results We replicated the atypical kinetics of VLF power (~0.3-0.9 Hz) in young adults reported by others and showed that this pattern exists in children and normal elderly. As frequencies increased above 0.7 Hz, power showed first a linear and then a concave-upward curvilinear decline across NREMPs in children and young adults; the decline across NREMPS in the elderly became linear but never developed curvilinearity. For all designations of delta, the across-NREMP decline in children was significantly steeper than in young adults. Conclusions The findings that all normalized delta electroencephalogram bands in children showed a curvilinear decline across NREMPs that was steeper than that in young adults confirms observations of others and refutes our hypothesis that the decline would be linear with the same slope we found in young adults and elderly. Whether the decline in normalized power in young adults appears linear or curvilinear depends on whether the convex trend of VLF power is included. PMID:17310867

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-01-05

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

  13. Density structure of the Horsehead nebula photo-dissociation region

    Science.gov (United States)

    Habart, E.; Abergel, A.; Walmsley, C. M.; Teyssier, D.; Pety, J.

    2005-07-01

    We present high angular resolution images of the H2 1-0 S(1) line emission obtained with the Son of ISAAC (SOFI) at the New Technology Telescope (NTT) of the Horsehead nebula. These observations are analysed in combination with H? line emission, aromatic dust, CO and dust continuum emissions. The Horsehead nebula illuminated by the O9.5V star ? Ori (? 60) presents a typical photodissociation region (PDR) viewed nearly edge-on and offers an ideal opportunity to study the gas density structure of a PDR. The H2 fluorescent emission observations reveal extremely sharp and bright filaments associated with the illuminated edge of the nebula which spatially coincides with the aromatic dust emission. Analysis of the H2 fluorescent emission, sensitive to both the far-UV radiation field and the gas density, in conjunction with the aromatic dust and H? line emission, brings new constraints on the illumination conditions and the gas density in the outer PDR region. Furthermore, combination of this data with millimeter observations of CO and dust continuum emission allows us to trace the penetration of the far-UV radiation field into the cloud and probe the gas density structure throughout the PDR. From comparison with PDR model calculations, we find that i) the gas density follows a steep gradient at the cloud edge, with a scale length of 0.02 pc (or 10'') and nH 104 and 105 cm-3 in the H2 emitting and inner cold molecular layers respectively; and ii) this density gradient model is essentially a constant pressure model, with P 4 106 K cm-3. The constraints derived here on the gas density profile are important for the study of physical and chemical processes in PDRs and provide new insight into the evolution of interstellar clouds. Also, this work shows the strong influence of the density structure on the PDR spatial stratification and illustrates the use of different tracers to determine this density structure.

  14. Effective three-band structure in Fe-based superconductors

    OpenAIRE

    Mckli, David; de Mello, E. V. L.

    2014-01-01

    We present self-consistent calculations of the multi-gap structure measured in some Fe-based superconductors. These materials are known to have structural disorder in real space and a multi-gap structure due to the $3d$ Fe-orbitals contributing to a complex Fermi surface topology with hole and electron pockets. Different experiments identify three s-wave like superconducting gaps with a single critical temperature ($T_c$). We investigate the temperature dependence of these g...

  15. Electronic band structure of scroll-like divanadium pentoxide nanotubes

    International Nuclear Information System (INIS)

    The atomic models of infinite-long divanadium pentoxide nanotubes with scroll-like morphology are presented and their electronic properties are studied using the tight-binding method. As compared to cylindrical zigzag (n,0) and armchair (n,n)-like V2O5 nanotubes, which are uniformly semi-conducting and have the band gap of about 2.5-2.9 eV, the gap of the scroll-like tubes trends to vanish (up to ∼0.1 eV) depending on the atomic configurations of the tubes and the inter-wall spacing. Relative stability of cylindrical and scroll-like V2O5 nanotubes is discussed

  16. Structures lectromagntiques bandes interdites pour des applications de filtre

    OpenAIRE

    Badr El Din El Shaarawy, Heba

    2009-01-01

    The increasing development of wireless applications turns out to new requirements for transceiver architectures that have to feature excellent microwave performances (linearity, spurious rejection, noise figure and bandwidth) and enhanced integration density that is achieved through the miniaturization of the modules as well as the introduction of multi standard functionalities. All these requirements translate to the need of filter circuits as miniaturized as possible and featuring the highe...

  17. 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{sub 2}MnGa no high TMR was achieved. Unpolarized tunneling spectroscopy reveals contribution of interface states close to the Fermi energy. Additionally magnon excitations due to magnetic impurities at the interface are observed. Such contributions can be the reason of a reduced TMR compared to the theoretical predictions. Nevertheless, for energies close to the Fermi energy and for Co{sub 2}MnGa, the validity of the band structure calculations is demonstrated with this technique as well.

  18. Simple inverted band structure model for cadmium arsenide (Cd3As2)

    International Nuclear Information System (INIS)

    The development of a simple Hamiltonian yielding the inverted band structure of Cd3As2 in the 4 mm (C4v12) low-temperature phase is proposed. The presented theory takes into account the spin orbit interaction and tetragonal distortion of lattice in the low symmetry. The authors obtain k-linear terms in the band structure and therefore a splitting in k-space of spin degenerate energy bands. The reported band model contains only one new crystal field parameter d = cr|Z> in addition to well known Kildal's set. The first evaluation of this shows that (0.028 < d < 0.072) eV using optical absorption edge data. The finite width of the anisotropic heavy and light hole bands is pointed out. (authors)

  19. Probing the graphite band structure with resonant soft-x-ray fluorescence

    Energy Technology Data Exchange (ETDEWEB)

    Carlisle, J.A.; Shirley, E.L.; Hudson, E.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    Soft x-ray fluorescence (SXF) spectroscopy using synchrotron radiation offers several advantages over surface sensitive spectroscopies for probing the electronic structure of complex multi-elemental materials. Due to the long mean free path of photons in solids ({approximately}1000 {angstrom}), SXF is a bulk-sensitive probe. Also, since core levels are involved in absorption and emission, SXF is both element- and angular-momentum-selective. SXF measures the local partial density of states (DOS) projected onto each constituent element of the material. The chief limitation of SXF has been the low fluorescence yield for photon emission, particularly for light elements. However, third generation light sources, such as the Advanced Light Source (ALS), offer the high brightness that makes high-resolution SXF experiments practical. In the following the authors utilize this high brightness to demonstrate the capability of SXF to probe the band structure of a polycrystalline sample. In SXF, a valence emission spectrum results from transitions from valence band states to the core hole produced by the incident photons. In the non-resonant energy regime, the excitation energy is far above the core binding energy, and the absorption and emission events are uncoupled. The fluorescence spectrum resembles emission spectra acquired using energetic electrons, and is insensitive to the incident photon`s energy. In the resonant excitation energy regime, core electrons are excited by photons to unoccupied states just above the Fermi level (EF). The absorption and emission events are coupled, and this coupling manifests itself in several ways, depending in part on the localization of the empty electronic states in the material. Here the authors report spectral measurements from highly oriented pyrolytic graphite.

  20. Spin orbit splitting in the valence bands of ZrS{sub x}Se{sub 2?x}: Angle resolved photoemission and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Moustafa, Mohamed, E-mail: moustafa@physik.hu-berlin.de [Institut fr Physik, Humboldt Universitt zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Faculty of Engineering, Pharos University in Alexandria, Canal El Mahmoudia Str., Alexandria (Egypt); Ghafari, Aliakbar; Paulheim, Alexander; Janowitz, Christoph; Manzke, Recardo [Institut fr Physik, Humboldt Universitt zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany)

    2013-08-15

    Highlights: ? We performed high resolution ARPES on 1TZrS{sub x}Se{sub 2?x}. ? A characteristic splitting of the chalcogen p-derived VB along high symmetry directions was observed. ? The splitting size at the A point of the BZ is found to increase from 0.06 to 0.31 eV from ZrS{sub 2} towards ZrSe{sub 2}. ? Electronic structure calculations based on the DFT were performed using the model of TBMBJ. ? The calculations show that the splitting is due to SO coupling of the valence bands. -- Abstract: Angle-resolved photoelectron spectroscopy using synchrotron radiation has been performed on 1TZrS{sub x}Se{sub 2?x}, where x varies from 0 to 2, in order to study the influence of the spin-orbit interaction in the valence bands. The crystals were grown by chemical vapour transport technique using Iodine as transport agent. A characteristic splitting of the chalcogen p-derived valence bands along high symmetry directions has been observed experimentally. The size of the splitting increases with the increase of the atomic number of the chalcogenide, e.g. at the A point of the Brillouin zone from 0.06 eV to 0.31 eV with an almost linear dependence with x, as progressing from ZrS{sub 2} towards ZrSe{sub 2}, respectively. Electronic structure calculations based on the density functional theory have been performed using the model of TranBlaha [1] and the modified version of the exchange potential proposed by Becke and Johnson [2] (TBMBJ) both with and without spin-orbit (SO) coupling. The calculations show that the splitting is mainly due to spin-orbit coupling and the degeneracy of the valance bands is lifted.

  1. First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory

    International Nuclear Information System (INIS)

    The use of localized Gaussian basis functions for large scale first principles density functional calculations with periodic boundary conditions (PBC) in 2 dimensions and 3 dimensions has been made possible by using a dual space approach. This new method is applied to the study of electronic properties of II--VI (II=Zn, Cd, Hg; VI=S, Se, Te, Po) and III--V (III=Al, Ga; V=As, N) semiconductors. Valence band offsets of heterojunctions are calculated including both bulk contributions and interfacial contributions. The results agree very well with available experimental data. The p(2x1) cation terminated surface reconstructions of CdTe and HgTe (100) are calculated using the local density approximation (LDA) with two-dimensional PBC and also using the ab initio Hartree--Fock (HF) method with a finite cluster. The LDA and HF results do not agree very well. copyright 1995 American Vacuum Society

  2. A Ku-band high power density AlGaN/GaN HEMT monolithic power amplifier

    International Nuclear Information System (INIS)

    A high power density monolithic power amplifier operated at Ku band is presented utilizing a 0.3 ?m AlGaN/GaN HEMT production process on a 2-inch diameter semi-insulating (SI) 4H-SiC substrate by MOCVD. Over the 12-14 GHz frequency range, the single chip amplifier demonstrates a maximum power of 38 dBm (6.3 W), a peak power added efficiency (PAE) of 24.2% and linear gain of 6.4 to 7.5 dB under a 10% duty pulse condition when operated at Vds = 25 V and Vgs = -4 V. At these power levels, the amplifier exhibits a power density in excess of 5 W/mm.

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

    OpenAIRE

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

    2010-01-01

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

  4. Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

    Science.gov (United States)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.

    2015-09-01

    Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn-Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P-O bond was mainly covalent and Tb-O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.

  5. Numerical and Experimental Investigation of Stop-Bands in Finite and Infinite Periodic One-Dimensional Structures

    DEFF Research Database (Denmark)

    Domadiya, Parthkumar Gandalal; Manconi, Elisabetta; Vanali, Marcello; Andersen, Lars Vabbersgaard; Ricci, Andrea

    2015-01-01

    Adding periodicity to structures leads to wavemode interaction, which generates pass- and stop-bands. The frequencies at which stop-bands occur are related to the periodic nature of the structure. Thus structural periodicity can be shaped in order to design vibro-acoustic filters for reducing vibration and noise transmission. The aim of this paper is to investigate, numerically and experimentally, stop-bands in periodic one-dimensional structures. Two methods for pre-dicting stop-bands are descr...

  6. Low-lying levels and high-spin band structures in 102Rh

    International Nuclear Information System (INIS)

    Levels in 102Rh have been populated in the reaction 70Zn+36S at 130 MeV. The level structure of 102Rh has been investigated using the EUROGAM II array. Low-lying states and four high-spin bands have been identified. The configurations of low-lying levels and two-quasiparticle bands are interpreted in the frame of the interacting boson-fermion-fermion model. The four observed band structures are also compared with cranked shell model calculations using a modified oscillator potential

  7. Low-lying levels and high-spin band structures in {sup 102}Rh

    Energy Technology Data Exchange (ETDEWEB)

    Gizon, J. E-mail: gizon@isn.in2p3.fr; Gizon, A.; Timar, J.; Cata-Danil, Gh.; Nyako, B.M.; Zolnai, L.; Boston, A.J.; Joss, D.T.; Paul, E.S.; Semple, A.T.; O' Brien, N.J.; Parry, C.M.; Bucurescu, D.; Brant, S.; Paar, V

    1999-10-18

    Levels in {sup 102}Rh have been populated in the reaction {sup 70}Zn+{sup 36}S at 130 MeV. The level structure of {sup 102}Rh has been investigated using the EUROGAM II array. Low-lying states and four high-spin bands have been identified. The configurations of low-lying levels and two-quasiparticle bands are interpreted in the frame of the interacting boson-fermion-fermion model. The four observed band structures are also compared with cranked shell model calculations using a modified oscillator potential.

  8. Band structure and reflectance for a nonlinear one-dimensional photonic crystal

    CERN Document Server

    Gutirrez-Lpez, Sergio; Corella-Madueo, Adalberto; Rosas-Burgos, Rodrigo; Reyes, Juan Adrian

    2011-01-01

    We consider a model for a one-dimensional photonic crystal formed by a succession of Kerr-type equidistant spaceless interfaces immersed in a linear medium. We calculate the band structure and reflectance of this structure as a function of the incident wave intensity, and find two main behaviors: the appearance of prohibited bands, and the separation and narrowing of these bands. A system with these features is obtained by alternating very thin slabs of a soft matter material with thicker solid films, which can be used to design a device to control light propagation for specific wavelength intervals and light intensities.

  9. R&D; of X-band Accelerating Structure for Compact XFEL at SINAP

    CERN Document Server

    Fang, Wencheng; Zhang, Meng; Zhao, Zhentang; Aksoy, Avni; Yava?, Omer; Angal-Kalinin, Deepa; Clarke, James; Bocchetta, Carlo; Wawrzyniak, Adriana; Boland, Mark; D'Auria, Gerardo; Di Mitri, Simone; Serpico, Claudio; Ekelf, Tord; Ruber, Roger; Ziemann, Volker; Gazis, Evangelos; Grudiev, Alexej; Latina, Andrea; Schulte, Daniel; Stapnes, Steinar; Wuensch, Walter

    2014-01-01

    One compact hard X-ray FEL facility is being planned at SINAP, and X-band high gradient accelerating structure is the most competetive scheme for this plan. X-band accelerating structure is designed to switch between 60MV/m and 80MV/m, and carries out 6GeV and 8GeV by 130 meters linac respectively. In this paper, brief layout of compact XFEL will be introduced, and in particular the prototype design of dedicated X-band acceleration RF system is also presented.

  10. Realization of Band-Notch UWB Monopole Antenna Using AMC Structure

    Directory of Open Access Journals (Sweden)

    Pradeep Kumar

    2013-06-01

    Full Text Available This article presents the design, simulation and testing of an Ultra Wide Band (UWB planar monopole antenna with WLAN band-notch characteristic. The proposed antenna consists, the combination of planar monopole antenna with partial ground and a pair of AMC structures. The AMC structure used for the design is mushroom-like. Design equation of EBG parameters is also proposed for FR4 substrate using transmission line model. Using proposed equations, Mushroom-like EBG structure is integrated along the feed line of a monopole antenna for WLAN (5 GHz – 6 GHz band rejection. TheCurrent distribution and equivalent circuit model of antenna is used to explain band-notch characteristic of EBG resonator. The proposed antenna is fabricated on an FR4 substrate with a thickness of 1.6 mmand εr = 4.4. The measured VSWR characteristic is less than 2 for complete UWB band except for WLAN band i.e. 5 GHz – 6 GHz. The gain of the proposed structure is around 2 dBi – 6.7 dBi for complete UWBband except for WLAN band where it is reduced to -4 dBi. The measured radiation pattern of proposed antenna is omnidirectional along H plane and bidirectional in E plane. A nearly constant group delaywith variations < 2ns, except for the notched bandwidth makes proposed antenna suitable for UWB application.

  11. Model comparison for the density structure along solar prominence threads

    Science.gov (United States)

    Arregui, I.; Soler, R.

    2015-06-01

    Context. Quiescent solar prominence fine structures are typically modelled as density enhancements, called threads, which occupy a fraction of a longer magnetic flux tube. This is justified from the spatial distribution of the imaged plasma emission or absorption of prominences at small spatial scales. The profile of the mass density along the magnetic field is unknown, however, and several arbitrary alternatives are employed in prominence wave studies. The identification and measurement of period ratios from multiple harmonics in standing transverse thread oscillations offer a remote diagnostics method to probe the density variation of these structures. Aims: We present a comparison of theoretical models for the field-aligned density along prominence fine structures. They aim to imitate density distributions in which the plasma is more or less concentrated around the centre of the magnetic flux tube. We consider Lorentzian, Gaussian, and parabolic profiles. We compare theoretical predictions based on these profiles for the period ratio between the fundamental transverse kink mode and the first overtone to obtain estimates for the density ratios between the central part of the tube and its foot-points and to assess which one would better explain observed period ratio data. Methods: Bayesian parameter inference and model comparison techniques were developed and applied. To infer the parameters, we computed the posterior distribution for the density gradient parameter that depends on the observable period ratio. The model comparison involved computing the marginal likelihood as a function of the period ratio to obtain the plausibility of each density model as a function of the observable. We also computed the Bayes factors to quantify the relative evidence for each model, given a period ratio observation. Results: A Lorentzian density profile, with plasma density concentrated around the centre of the tube, seems to offer the most plausible inversion result. A Gaussian profile would require unrealistically high values of the density gradient parameter, and a parabolic density distribution does not enable us to obtain well-constrained posterior probability distributions. However, our model comparison results indicate that the evidence points to the Gaussian and parabolic profiles for period ratios in between 2 and 3, while the Lorentzian profile is preferred for higher period ratio values. The method we present can be used to obtain information on the plasma structure along threads, provided period ratio measurements become widely available.

  12. On the structure of collective bands in 78Kr

    International Nuclear Information System (INIS)

    Using 16O, 19F, and 12C induced reactions high spin states in 78Kr were excited. The targets consisted of 65Cu, 69Ni, and 68Zn. On the base of gamma spectroscopic methods as ??-coincidences, angular distributions and excitation functions a level scheme of 78Kr is proposed. Four bands could be identified, which decay mostly by stretched E2-transitions. From recoil distance Doppler shift as well as Doppler shift attenuation measurements lifetimes of about 20 states were measured. The ?-decay of the 103 keV isomeric state and the ground state in 78Rb was observed and the half-lifes determined. Altogether a very good agreement of the level scheme and the E2- and E1-transition strength with predictions of the interacting boson model were found. Using a Monte Carlo code the ?-decay of the continuum of highly excited nuclei is described. Entry states, mean ?-energies, ?-spectra, mean multiplicities, multipolarities, and mean feeding times as well as e.g. their second moments were calculated for the reactions 58Ni(16O,2p)72Se and 68Zn(12C,2n)78Kr. The results are discussed and compared with experimental data. (HSI)

  13. On the band structure of YBa2 Cu3 O7

    International Nuclear Information System (INIS)

    One compares the general features of the band structure of YBa2 Cu3 O7, as obtained from a rough tight analysis, in the two structures which have been proposed so far. The structure most recently put forward seems a priori more favourable to high threedimensional Tc superconductivity in a weak coupling limit

  14. Structural, electronic and phonon properties of MoTa and MoNb: a density functional investigation

    International Nuclear Information System (INIS)

    First-principles calculations were performed to investigate the structural, electronic and phonon properties of MoTa and MoNb in the CsCl (B2) phase. The calculated lattice constants, static bulk modulus and first-order pressure derivative of the bulk modulus are in good agreement with available experimental data and previous theoretical predictions. Electronic band structures and partial and total densities of states have been derived for MoTa and MoNb. The band structures show metallic character; the conductivity is mostly governed by Mo-4d and Ta-5d (Nb-4d) states. A linear-response approach to the density functional theory is used to derive phonon dispersion curves and the density of states for MoTa and MoNb. Zone centre optical phonon modes of MoTa and MoNb are found to be at 6.46 and 7.24 THz, respectively.

  15. Extension of Modularity Density for Overlapping Community Structure

    CERN Document Server

    Chen, Mingming; Szymanski, Boleslaw K

    2015-01-01

    Modularity is widely used to effectively measure the strength of the disjoint community structure found by community detection algorithms. Although several overlapping extensions of modularity were proposed to measure the quality of overlapping community structure, there is lack of systematic comparison of different extensions. To fill this gap, we overview overlapping extensions of modularity to select the best. In addition, we extend the Modularity Density metric to enable its usage for overlapping communities. The experimental results on four real networks using overlapping extensions of modularity, overlapping modularity density, and six other community quality metrics show that the best results are obtained when the product of the belonging coefficients of two nodes is used as the belonging function. Moreover, our experiments indicate that overlapping modularity density is a better measure of the quality of overlapping community structure than other metrics considered.

  16. The Initial Configuration of Young Stellar Clusters: A K-band Number Counts Analysis of the Surface Density of Stars

    OpenAIRE

    Gutermuth, R. A.; Megeath, S. T.; Pipher, J. L.; Williams, J. P.; Allen, L E.; Myers, P.C.; Raines, S. N.

    2004-01-01

    We present an analysis of K-band stellar distributions for the young stellar clusters GGD 12-15, IRAS 20050+2720, and NGC 7129. We find that the two deeply embedded clusters, GGD 12-15 and IRAS 20050+2720, are not azimuthally symmetric and show a high degree of structure which traces filamentary structure observed in 850 micron emission maps. In contrast, the NGC 7129 cluster is circularly symmetric, less dense, and anti-correlated to 850 micron emission, suggesting recent g...

  17. Functional topography of band 3: specific structural alteration linked to function aberrations in human erythrocytes

    International Nuclear Information System (INIS)

    Band 3 is the major anion transport polypeptide of erythrocytes. It appears to be the binding site of several glycolytic enzymes. Structurally, band 3 is the major protein spanning the erythrocyte membrane and connects the plasma membrane to band 2.1, which binds to the cytoskeleton. In the present study, the authors report an alteration of band 3 molecule that is associated with the following changes: erythrocyte shape change from discoid to thorny cells (acanthocytes), restriction of rotational diffusion of band 3 in the membrane, increase in anion transport, and decrease in the number of high-affinity ankyrin-binding sites. Changes in erythrocyte IgG binding, glyceraldehyde-3-phosphate dehydrogenase, fluorescence polarization (indicative of membrane fluidity), and other membrane proteins as determined by polyacrylamide gel electrophoresis were not detected. Cells containing the altered band 3 polypeptide were obtained from individuals with abnormal erythrocyte morphology. Two-dimensional peptide maps revealed differences in the M/sub r/ 17,000 anion transport segment of band 3 consistent with additions of tyrosines or tyrosine-containing peptides. The data suggest that (i) this alteration of band 3 does not result in accelerated aging as does cleavage and (ii) structural changes in the anion transport region result in alterations in anion transport

  18. Fine structure of the red luminescence band in undoped GaN

    Energy Technology Data Exchange (ETDEWEB)

    Reshchikov, M. A., E-mail: mreshchi@vcu.edu [Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States); Usikov, A. [Nitride Crystals, Inc., 181E Industry Ct., Ste. B, Deer Park, New York 11729 (United States); Saint-Petersburg National Research University of Information Technologies, Mechanics and Optics, 49 Kronverkskiy Ave., 197101 Saint Petersburg (Russian Federation); Helava, H.; Makarov, Yu. [Nitride Crystals, Inc., 181E Industry Ct., Ste. B, Deer Park, New York 11729 (United States)

    2014-01-20

    Many point defects in GaN responsible for broad photoluminescence (PL) bands remain unidentified. Their presence in thick GaN layers grown by hydride vapor phase epitaxy (HVPE) detrimentally affects the material quality and may hinder the use of GaN in high-power electronic devices. One of the main PL bands in HVPE-grown GaN is the red luminescence (RL) band with a maximum at 1.8?eV. We observed the fine structure of this band with a zero-phonon line (ZPL) at 2.36?eV, which may help to identify the related defect. The shift of the ZPL with excitation intensity and the temperature-related transformation of the RL band fine structure indicate that the RL band is caused by transitions from a shallow donor (at low temperature) or from the conduction band (above 50?K) to an unknown deep acceptor having an energy level 1.130?eV above the valence band.

  19. Electronic band structure and properties of the solid solution Eu1- x Fe x O

    Science.gov (United States)

    Anoshina, O. V.; Zhukov, V. P.; Borukhovich, A. S.

    2015-11-01

    The electronic band structure of the solid solution Eu1- x Fe x O ( x = 0.0625, 0.125) involved in the composition of the spintronic composite EuO: Fe has been calculated using the full-potential linearized augmented- plane-wave (FLAPW) method. The calculations have been performed with the correction of the exchange-correlation potential in the framework of the generalized gradient approximation (GGA + U). It has been shown that iron and europium cations have the oxidation state close to 2+. In this case, the iron cations are in the high-spin state with the magnetic moment close to 4 ?B, which explains the significant increase in the Curie temperature of the composite upon doping of EuO with iron. It has been demonstrated that there is a small transfer of the electron density from Eu2+ cations to Fe2+ cations. It has been argued that the main factor providing a high concentration of Eu3+ cations in the composite is, probably, the presence of Eu2O3 nanoclusters in the structure.

  20. Tuning of band structures in porous phononic crystals by grading design of cells.

    Science.gov (United States)

    Wang, Kai; Liu, Ying; Yang, Qin-shan

    2015-08-01

    As the results of the evolution of species, grading structures widely exist in the nature and display distinguish advantages. In this manuscript, grading concept is introduced to redesign the topological structure of pores with the aim to see the effects of grading on the band structure in porous phononic crystals. Circular pores are considered and the crossing grading is made. The wave dispersion in graded structures is investigated comparatively to the normal ones under the same porosity. The band gaps in grading structures are given, as well as the vibration modes of the unit cell corresponding to the absolute band gap (ABG) edges. The results show that the grading structure greatly decreases the critical porosity for the opening of the ABGs. Wider ABGs could be obtained at lower frequencies along with the increase of the porosity. Through controlling the topological parameters of the grading structure, the band structure could be tuned. These results will provide an important guidance in the band tuning in porous phononic crystals by grading design of cells. PMID:25890636

  1. Photonic band structure of ZnO photonic crystal slab laser

    CERN Document Server

    Yamilov, A; Cao, H

    2005-01-01

    We recently reported on the first realization of ultraviolet photonic crystal laser based on zinc oxide [Appl. Phys. Lett. {\\bf 85}, 3657 (2004)]. Here we present the details of structural design and its optimization. We develop a computational super-cell technique, that allows a straightforward calculation of the photonic band structure of ZnO photonic crystal slab on sapphire substrate. We find that despite of small index contrast between the substrate and the photonic layer, the low order eigenmodes have predominantly transverse-electric (TE) or transverse-magnetic (TM) polarization. Because emission from ZnO thin film shows strong TE preference, we are able to limit our consideration to TE bands, spectrum of which can possess a complete photonic band gap with an appropriate choice of structure parameters. We demonstrate that the geometry of the system may be optimized so that a sizable band gap is achieved.

  2. Multilayer Stepped-Impedance Resonator Band-Pass Filter Implementing Using Low Temperature Cofired Ceramic Structure

    Science.gov (United States)

    Chen, Lih-Shan; Weng, Min-Hung; Huang, Tsung-Hui; Chen, Han-Jan; Su, Sheng-Fu; Houng, Mau-Phon

    2004-10-01

    A tapped-line stepped-impedance resonator band-pass filter was implemented using a low temperature cofired multilayer-ceramic structure. By constructing a multilayer structure, a compact band-pass filter was realized. Moreover, the multilayer structure demonstrated an extra cross-coupling effect that produced extra transmission zeros in the stopband and, hence, realized a highly steep passband skirt. The center frequency of the fabricated band-pass filter was 6.075 GHz and the 3 dB fractional bandwidth was 18%. The measured insertion loss and return loss of the filter were -0.31 dB and -28 dB, respectively. The measured response of the fabricated band-pass filter was in good agreement with simulated results.

  3. Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

    International Nuclear Information System (INIS)

    Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase). (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  4. Precise fabrication of X-band accelerating structure

    International Nuclear Information System (INIS)

    An accelerating structure with a/?=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)

  5. Valent band structure in CdGa2Se4

    International Nuclear Information System (INIS)

    Photoconductivity spectra (77 and 300 K) and those of lambda reflection (300 K) of CdGa2Se4 monocrystals were studied in a polarized radiation. Three polarized structures were detected in the range of fundamental absorption edge. It is stated on the basis of experimental polarization dependences and theoretical group analysis that the above structures are conditioned by optic transitions from three upper valency zones of G6(G7), G5(G8), G6(G7) into the lower zone of conductivity of G5(G8)

  6. Predicting band structure of 3D mechanical metamaterials with complex geometry via XFEM

    Science.gov (United States)

    Zhao, Jifeng; Li, Ying; Liu, Wing Kam

    2015-04-01

    Band structure characterizes the most important property of mechanical metamaterials. However, predicting the band structure of 3D metamaterials with complex microstructures through direct numerical simulation (DNS) is computationally inefficient due to the complexity of meshing. To overcome this issue, an extended finite element method (XFEM)-based method is developed to predict 3D metamaterial band structures. Since the microstructure and material interface are implicitly resolved by the level-set function embedded in the XFEM formulation, a non-conforming (such as uniform) mesh is used in the proposed method to avoid the difficulties in meshing complex geometries. The accuracy and mesh convergence of the proposed method have been validated and verified by studying the band structure of a spherical particle embedded in a cube and comparing the results with DNS. The band structures of 3D metamaterials with different microstructures have been studied using the proposed method with the same finite element mesh, indicating the flexibility of this method. This XFEM-based method opens new opportunities in design and optimization of mechanical metamaterials with target functions, e.g. location and width of the band gap, by eliminating the iterative procedure of re-building and re-meshing microstructures that is required by classical DNS type of methods.

  7. Band structure and electronic transport properties of the superconductor NbO

    International Nuclear Information System (INIS)

    Electrical resistivity and Hall coefficients measured on a single crystal of NbO agree well with a conventional interpretation based on local-density approximation band theory and electron-phonon scattering. The superconducting transition temperature Tc=1.5 K is consistent with the measured magnitude of the linear resistivity at room temperature

  8. An open-structure sound insulator against low-frequency and wide-band acoustic waves

    Science.gov (United States)

    Chen, Zhe; Fan, Li; Zhang, Shu-yi; Zhang, Hui; Li, Xiao-juan; Ding, Jin

    2015-10-01

    To block sound, i.e., the vibration of air, most insulators are based on sealed structures and prevent the flow of the air. In this research, an acoustic metamaterial adopting side structures, loops, and labyrinths, arranged along a main tube, is presented. By combining the accurately designed side structures, an extremely wide forbidden band with a low cut-off frequency of 80 Hz is produced, which demonstrates a powerful low-frequency and wide-band sound insulation ability. Moreover, by virtue of the bypass arrangement, the metamaterial is based on an open structure, and thus air flow is allowed while acoustic waves can be insulated.

  9. Phonon structure in dispersion curves and density of states of massive Dirac Fermions

    CERN Document Server

    Li, Zhou

    2013-01-01

    Dirac fermions exist in many solid state systems including graphene, silicene and other two dimensional membranes such as are found in group VI dichalcogenides, as well as on the surface of some insulators where such states are protected by topology. Coupling of those fermions to phonons introduces new structures in their dispersion curves and, in the case of massive Dirac fermions, can shift and modify the gap. We show how these changes present in angular-resolved photoemission spectroscopy of the dressed charge carrier dispersion curves and scanning tunneling microscopy measurements of their density of states. In particular we focus on the region around the band gap. In this region the charge carrier spectral density no longer consists of a dominant quasiparticle peak and a smaller incoherent phonon related background. The quasiparticle picture has broken down and this leads to important modification in both dispersion curves and density of states.

  10. Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

    Energy Technology Data Exchange (ETDEWEB)

    Shank, Joshua C.; Tellekamp, M. Brooks; Doolittle, W. Alan, E-mail: alan.doolittle@ece.gatech.edu [Department of Electrical and Computer Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

    2015-01-21

    The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO{sub 2}), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO{sub 2} has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance.

  11. Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

    International Nuclear Information System (INIS)

    The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO2), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO2 has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance

  12. A tunable dual-narrowband band-pass filter using plasma quantum well structure

    International Nuclear Information System (INIS)

    A tunable dual-narrowband pass-band filter is designed. A one-dimensional photonic crystal (1D PC) is comprised of alternate dielectric layer and vacuum layer. Two quantum wells (QWs) as defects can be constructed by sandwiching two plasma slabs symmetrically in the 1D PC, and a dual-narrowband pass-band filter is formed. The conventional finite-difference time-domain (FDTD) method and piecewise linear current density recursive convolution (PLCDRC)FDTD method are applied to the dielectric and plasma, respectively. The simulation results illustrate that the dual-narrowband frequencies can be tuned by changing the plasma frequency. The pass band interval and the half-power bandwidths (?3-dB band widths) are related to the space interval between two QWs

  13. The machining of the disks of X band accelerator structure

    International Nuclear Information System (INIS)

    To achieve the manufacturing of disks of the accelerator structure for the high gradient field, KEK develops to manufacture high precision disks. In manufacturing high precision disks, it is important for us to make sure the process sheet of the disk and report actual evidence. By this study we report how to manufacture the disks and the criteria of disk. (author)

  14. Effect of structured packing density on performance of air dehumidifier

    International Nuclear Information System (INIS)

    An experimental study has been conducted to investigate the performance of a liquid desiccant air dehumidifier equipped with a structured packing made of wood for three different densities using triethylene glycol (TEG) as the liquid desiccant. The structured packing densities used were 77, 100 and 200 m2/m3. The performance of the dehumidifier was expressed in terms of the moisture removal rate and the dehumidifier effectiveness under different air and desiccant parameters, i.e. the air and TEG flow rates, air and TEG inlet temperatures, inlet air humidity and inlet TEG concentration. In general, the trend in the dehumidifier performance was similar to that reported by other investigators using random packing. The effect of packing density on moisture removal rate and dehumidifier effectiveness is assessed. The differences in the effectiveness of different packing densities are attributed to the wetting condition. Lower effectiveness of the column is shown with the packing density of 200 m2/m3 compared to the other two packing densities when the air flow rate, inlet concentration and desiccant flow rate are increased. However, higher effectiveness is shown when either the inlet temperature of the air or desiccant is increased

  15. 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.

  16. Superlattice band structure: New and simple energy quantification condition

    International Nuclear Information System (INIS)

    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/Ga0.5Al0.5As heterostructures, and build its subband point by point for 4 and 20 wells. Our finding shows a good agreement with previously published results

  17. Area Efficient Interpolator Using Half-Band Symmetric Structure

    OpenAIRE

    Rajesh Mehra; Shaily Verma

    2013-01-01

    In this paper a cost effective Interpolator has been designed and simulated. An area efficient method has been presented to implement cost effective interpolator for wireless communication systems. Interpolator is particularly useful for smoothing signals such as sinusoids or baseband I/Q waveforms. For these signals, interpolation filter is used to accurately produce new samples of the waveform without reducing signal quality. In this paper three structures for interpolator has been used nam...

  18. Connecting the density structure of molecular clouds and star formation.

    Science.gov (United States)

    Kainulainen, Jouni

    2015-08-01

    In the current paradigm of turbulence-regulated interstellar medium (ISM), star formation rates of entire galaxies are intricately linked to the density structure of the individual molecular clouds in the ISM. This density structure is essentially encapsulated in the probability distribution function of volume densities (rho-PDF), which directly affects the star formation rates predicted by analytic models. Contrasting its fundamental role, the rho-PDF function and its evolution have remained virtually unconstrained by observations. I describe in this contribution our recent progress in attaining observational constraints for the rho-PDFs of molecular clouds. Specifically, I review our first systematic determination of the rho-PDFs in Solar neighborhood molecular clouds. I will also present new evidence of the time evolution of the projected rho-PDFs, i.e., column density PDFs. These results together enable us to build the first observationally constrained link between the evolving density structure of molecular clouds and the star formation within. Finally, I discuss our work to expand the analysis into a Galactic context and to observationally connect the physical processes acting at the scale of molecular clouds with star formation at the scale of galaxies.

  19. Photonic band gap characteristics of one-dimensional graphene-dielectric periodic structures

    Science.gov (United States)

    Al-sheqefi, F. U. Y.; Belhadj, W.

    2015-12-01

    In this paper, we study theoretically, the transmission properties of a one-dimensional graphene-dielectric periodic structure by using the transfer matrix method. Within the framework of this method, we confirm earlier finding that a periodic structure composed of a stack of monolayer graphene sheets separated by dielectric slabs, possesses photonic band-gap (PBG) properties and supports a series of bandpass and band-stop regions at low-terahertz frequencies. Our calculations showed that the suggested structure possesses in addition to the structural Bragg gaps, a new type of band gap that exhibits a rather versatile behavior with varying angle of incidence. We find this type of band gap is omnidirectional (omni-gap) for both transverse electric (TE) and transverse magnetic (TM) polarizations. Our results show that 1D graphene-dielectric periodic structures are very good candidates for band gap engineering. Specifically, we demonstrate the existence of a band gap region for both polarizations which survives for incident angles as high as 80. Moreover, we show how our proposed structure can also function as a highly efficient polarization splitter. It is also found that the band gaps can be tuned by tuning the properties of the graphene via a gate voltage. In order to investigate difference between the omni-gap and Bragg PBG, we plot the electromagnetic field profiles for some critical frequencies. The proposed structure is promising and can work as a gate tunable perfect stop filter which completely blocks both polarizations, and may have many other potential applications.

  20. VEH electronic band structure of poly(phenylsilane)

    Energy Technology Data Exchange (ETDEWEB)

    Crespo, R. (Dept. de Quimica Fisica, Univ. de Valencia, Valencia (Spain)); Piqueras, M.C. (Dept. de Quimica Fisica, Univ. de Valencia, Valencia (Spain)); Orti, E. (Dept. de Quimica Fisica, Univ. de Valencia, Valencia (Spain)); Tomas, F. (Dept. de Quimica Fisica, Univ. de Valencia, Valencia (Spain))

    1993-11-23

    The electronic structure of all-trans syndiotactic and isotactic poly(phenylsilane) has been calculated using the valence effective Hamiltonian (VEH) method. The effects of attachment of the phenyl group on the electronic properties of polysilane are analysed in detail. The VEH results show a decrease of ionization potential and an increase of electron affinity which determine an important reduction of the bandgap. These features are correlated with [sigma]-[pi] and [sigma][sup *]-[pi][sup *] interactions between the silicon backbone and the phenyl group. (orig.)

  1. A Study of Temperature-dependent Properties of N-type delta-doped Si Band-structures in Equilibrium

    CERN Document Server

    Ryu, Hoon; Klimeck, Gerhard

    2010-01-01

    A highly phosphrous delta-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperature-dependent electronic properties are studied. To account for high doping density with many electrons, a highly parallelized self-consistent Schroedinger-Poisson solver is used with atomistic representations of multiple impurity ions. The band-structure in equilibrium and the corresponding Fermi-level position are computed for a selective set of temperatures. The result at room temperature is compared with previous studies and the temperature-dependent electronic properties are discussed further in detail with the calculated 3-D self-consistent potential profile.

  2. Effect of extended line defects on thermal conduction of carbon nanotubes: analyzing phonon structures by band unfolding.

    Science.gov (United States)

    Huang, Huaqing

    2015-08-01

    We theoretically investigate the effect of extended line defects (ELDs) on thermal transport properties of carbon nanotubes (CNTs) using nonequilibrium Green's function method. Our study shows that the thermal conductance of CNTs with ELDs can be 25% lower than that of pristine CNTs. By extending the application of the recently developed unfolding method for electronic structures to phonon spectra, we find that the unfolded phonon bands of defected CNTs are split with obvious gap opening, leading to lower phonon transmissions. Further phonon local density of states analysis reveals that the change of bonding configuration near the ELD in defected CNTs can tail the degree of phonon localization. Our results indicate that introducing ELDs might be an efficient way to control thermal conduction of CNTs. The extended unfolding method for phonon systems, found to be efficient in this work, is expected to be applicable to other systems with densely folded phonon bands. PMID:26174107

  3. Curvature effects in the band structure of carbon nanotubes including spin-orbit coupling

    Science.gov (United States)

    Liu, Hong; Heinze, Dirk; Thanh Duc, Huynh; Schumacher, Stefan; Meier, Torsten

    2015-11-01

    The Kane-Mele model was previously used to describe effective spin-orbit couplings (SOCs) in graphene. Here we extend this model and also incorporate curvature effects to analyze the combined influence of SOC and curvature on the band structure of carbon nanotubes (CNTs). The extended model then reproduces the chirality-dependent asymmetric electron-hole splitting for semiconducting CNTs and in the band structure for metallic CNTs shows an opening of the band gap and a change of the Fermi wave vector with spin. For chiral semiconducting CNTs with large chiral angle we show that the spin-splitting configuration of bands near the Fermi energy depends on the value of \\text{mod}(2n+m,3) .

  4. Band gap structure modification of amorphous anodic Al oxide film by Ti-alloying

    DEFF Research Database (Denmark)

    Canulescu, Stela; Rechendorff, K.; Borca, C. N.; Jones, N. C.; Bordo, Kirill; Schou, Jrgen; Nielsen, Lars Pleth; Hoffmann, S. V.; Ambat, Rajan

    2014-01-01

    The band structure of pure and Ti-alloyed anodic aluminum oxide has been examined as a function of Ti concentration varying from 2 to 20 at.?%. The band gap energy of Ti-alloyed anodic Al oxide decreases with increasing Ti concentration. X-ray absorption spectroscopy reveals that Ti atoms are not located in a TiO2 unit in the oxide layer, but rather in a mixed Ti-Al oxide layer. The optical band gap energy of the anodic oxide layers was determined by vacuum ultraviolet spectroscopy in the energy...

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

    DEFF Research Database (Denmark)

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

    2012-01-01

    InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite InN/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 usin...

  6. Effect of Symmetry Breaking on Electronic Band Structure: Gap Opening at the High Symmetry Points

    OpenAIRE

    Guillaume Vasseur; Yannick Fagot-Revurat; Bertrand Kierren; Muriel Sicot; Daniel Malterre

    2013-01-01

    Some characteristic features of band structures, like the band degeneracy at high symmetry points or the existence of energy gaps, usually reflect the symmetry of the crystal or, more precisely, the symmetry of the wave vector group at the relevant points of the Brillouin zone. In this paper, we will illustrate this property by considering two-dimensional (2D)-hexagonal lattices characterized by a possible two-fold degenerate band at the K points with a linear dispersion (Dirac points). By co...

  7. 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.

  8. Band structure properties of (BGa)P semiconductors for lattice matched integration on (001) silicon

    International Nuclear Information System (INIS)

    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

  9. Inertial amplification of continuous structures: Large band gaps from small masses

    CERN Document Server

    Frandsen, Niels M M; Jensen, Jakob S; Hussein, Mahmoud I

    2016-01-01

    Wave motion in a continuous elastic rod with a periodically attached inertial-amplification mechanism is investigated. The mechanism has properties similar to an "inerter" typically used in vehicle suspensions, however here it is constructed and utilized in a manner that alters the intrinsic properties of a continuous structure. The elastodynamic band structure of the hybrid rod-mechanism structure yields band gaps that are exceedingly wide and deep when compared to what can be obtained using standard local resonators, while still being low in frequency. With this concept, a large band gap may be realized with as much as twenty times less added mass compared to what is needed in a standard local resonator configuration. The emerging inertially enhanced continuous structure also exhibits unique qualitative features in its dispersion curves. These include the existence of a characteristic double-peak in the attenuation constant profile within gaps and the possibility of coalescence of two neighbouring gaps crea...

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

    International Nuclear Information System (INIS)

    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

  11. Information on the band structure of ferromagnetic Ni from ?SR-Knight shift measurements

    International Nuclear Information System (INIS)

    The authors present results on the temperature dependence of the Knight shift of the hyperfine field at a positive muon in ferromagnetic Nickel and show that the results allow a determination of the Stoner gap, that is the gap between the top of the majority d-band and the Fermi energy. The consistency of the analysis supports the SWS-model but the obtained value for the Stoner gap is far below the predictions of most ferromagnetic band structure calculations. (Auth.)

  12. Estimating the vertical structure of intense Mediterranean precipitation using two X-band weather radar systems

    OpenAIRE

    Berne, A.D.; Delrieu, G.; Andrieu, H.

    2005-01-01

    The present study aims at a preliminary approach of multiradar compositing applied to the estimation of the vertical structure of precipitationan important issue for radar rainfall measurement and prediction. During the HYDROMET Integrated Radar Experiment (HIRE98), the vertical profile of reflectivity was measured, on the one hand, with an X-band vertically pointing radar system, and, on the other hand, with an X-band RHI scanning protocol radar. The analysis of the raw data highlights the...

  13. Polarization-dependent diffraction in all-dielectric, twisted-band structures

    Science.gov (United States)

    Karda?, Tomasz M.; Jagodnicka, Anna; Wasylczyk, Piotr

    2015-11-01

    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 ?m 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.

  14. Photonic stop bands in quasi-random nanoporous anodic alumina structures

    CERN Document Server

    Maksymov, Ivan; Pallares, Josep; Marsal, Lluis F

    2011-01-01

    The existence of photonic stop bands in the self-assembled arrangement of pores in porous anodic alumina structures is investigated by means of rigorous 2D finite- difference time-domain calculations. Self-assembled porous anodic alumina shows a random distribution of domains, each of them with a very definite triangular pattern, constituting a quasi-random structure. The observed stop bands are similar to those of photonic quasicrystals or random structures. As the pores of nanoporous anodic alumina can be infiltrated with noble metals, nonlinear or active media, it makes this material very attractive and cost-effective for applications including inhibition of spontaneous emission, random lasing, LEDs and biosensors.

  15. Phononic band gaps and vibrations in one- and two-dimensional mass-spring structures

    DEFF Research Database (Denmark)

    Jensen, Jakob Sndergaard

    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 damping...

  16. Kinetic-energy density functional: Atoms and shell structure

    International Nuclear Information System (INIS)

    We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

  17. Tensor classification of structure in smoothed particle hydrodynamics density fields

    CERN Document Server

    Forgan, Duncan; Lucas, William; Rice, Ken

    2016-01-01

    As hydrodynamic simulations increase in scale and resolution, identifying structures with non-trivial geometries or regions of general interest becomes increasingly challenging. There is a growing need for algorithms that identify a variety of different features in a simulation without requiring a "by-eye" search. We present tensor classification as such a technique for smoothed particle hydrodynamics (SPH). These methods have already been used to great effect in N-Body cosmological simulations, which require smoothing defined as an input free parameter. We show that tensor classification successfully identifies a wide range of structures in SPH density fields using its native smoothing, removing a free parameter from the analysis and preventing the need for tesselation of the density field, as required by some classification algorithms. As examples, we show that tensor classification using the tidal tensor and the velocity shear tensor successfully identifies filaments, shells and sheet structures in giant m...

  18. Study of the structure of the valence band edge in bismuth-antimony telluride films

    International Nuclear Information System (INIS)

    The behaviour of kinetic coefficients in Bi2-xSbxTe3 films with high hole concentrations is studied. The temperature dependences of the coefficients of heat conduction, Hall coefficient and thermal e.m.f. of films with different hole concentrations are given. The effect of the heavy hole zone on the transfer phenomenon is studied. The obtained results explicitly reveals the two-band pattern of the Bi2-xSexTe3 valence band. The effective mass of the state density in the second subband is estimated

  19. Effect of improved band-gap description in density functional theory on defect energy levels in ?-quartz

    International Nuclear Information System (INIS)

    We compare defect energy levels of point defects in ?-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps through the incorporation of a fraction of Hartree-Fock exchange. The separations between the defect levels are found to be preserved when going from the standard to the more accurate hybrid functional, indicating that they are already well described with the standard functional. We also find that the defect wave functions obtained with the two functionals are very similar. Consequently, the defect energy levels pertaining to the hybrid functional can be obtained through the perturbational method

  20. A real-space stochastic density matrix approach for density functional electronic structure.

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches. PMID:25969148

  1. Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

    International Nuclear Information System (INIS)

    Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of the mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV

  2. Model Comparison for the Density Structure across Solar Coronal Waveguides

    Science.gov (United States)

    Arregui, I.; Soler, R.; Asensio Ramos, A.

    2015-10-01

    The spatial variation of physical quantities, such as the mass density, across solar atmospheric waveguides governs the timescales and spatial scales for wave damping and energy dissipation. The direct measurement of the spatial distribution of density, however, is difficult, and indirect seismology inversion methods have been suggested as an alternative. We applied Bayesian inference, model comparison, and model-averaging techniques to the inference of the cross-field density structuring in solar magnetic waveguides using information on periods and damping times for resonantly damped magnetohydrodynamic transverse kink oscillations. Three commonly employed alternative profiles were used to model the variation of the mass density across the waveguide boundary. Parameter inference enabled us to obtain information on physical quantities such as the Alfvn travel time, the density contrast, and the transverse inhomogeneity length scale. The inference results from alternative density models were compared and their differences quantified. Then, the relative plausibility of the considered models was assessed by performing model comparison. Our results indicate that the evidence in favor of any of the three models is minimal, unless the oscillations are strongly damped. In such a circumstance, the application of model-averaging techniques enables the computation of an evidence-weighted inference that takes into account the plausibility of each model in the calculation of a combined inversion for the unknown physical parameters.

  3. First-principles study of the structures and electronic band properties of Bi 2 Te 3 { 0 1 1 5 } nanoribbons

    Science.gov (United States)

    Ma, Jing; Zhou, Jian-Ping; Yang, Jia; Zhao, Hong-Sheng; Chen, Xiao-Ming; Deng, Chao-Yong

    2015-06-01

    Bi2Te3 is known to be an excellent thermoelectric material as well as a topological insulator. We prepare Bi 2 Te 3 { 0 1 1 5 } nanosheets with a hydrothermal method and find that the interplanar spacings have a little difference though they belong to a same family of crystal planes. Then, we investigate the structural and electronic properties of Bi 2 Te 3 { 0 1 1 5 } nanoribbons with one to six atomic layers by density-functional theory. The results indicate that the nanoribbons exhibit insulator with a band gap except the three-atomic-layer ribbon, which unexpectedly shows a metallic behavior with a gapless band structure.

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

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede

    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.

  5. The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe2

    International Nuclear Information System (INIS)

    Highlights: FP-LAPW technique is used for calculating the electronic structure. The band structure shows that the calculated compound is semiconductor. The complex dielectric function has been calculated. Nonlinear optical properties has also been calculated. This compound can be used for molecular engineering of the crystals. - Abstract: Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, electronic charge density, linear and non-linear optical properties of ?-LiAlTe2 compound having tetragonal symmetry with space group I42d. The electronic structure are calculated using the Ceperley Alder local density approach (CA-LDA), Perdew Burke and Ernzerhof generalize gradient approach (PBE-GGA), EngelVosko generalize gradient approach (EVGGA) and modified Becke Johnson approach (mBJ). Band structure calculations of (?-LiAlTe2) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value. The calculated electronic charge density show ionic interaction between Te and Li atoms and polar covalent interaction between Al and Te atoms. Some optical susceptibilities like dielectric constants, refractive index, extension co-efficient, reflectivity and energy loss function have been calculated and analyzed on the basis of electronic structure. The compound ?-LiAlTe2 provides a considerable negative value of birefringence of ?0.01. Any anisotropy observed in the linear optical properties which are in favor to enhance the nonlinear optical properties. The symbol ?abc(2)(?) represents the second order nonlinear optical susceptibilities, possess six non-zero components in this symmetry (tetragonal), called: 1 2 3, 2 1 3, 2 3 1, 1 3 2, 3 1 2 and 3 2 1 components, in which 1 2 3 is the dominant one having value 26.49 pm/V

  6. The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    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); Khan, Wilayat, E-mail: walayat76@gmail.com [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-04-01

    Highlights: FP-LAPW technique is used for calculating the electronic structure. The band structure shows that the calculated compound is semiconductor. The complex dielectric function has been calculated. Nonlinear optical properties has also been calculated. This compound can be used for molecular engineering of the crystals. - Abstract: Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, electronic charge density, linear and non-linear optical properties of ?-LiAlTe{sub 2} compound having tetragonal symmetry with space group I4{sup }2d. The electronic structure are calculated using the Ceperley Alder local density approach (CA-LDA), Perdew Burke and Ernzerhof generalize gradient approach (PBE-GGA), EngelVosko generalize gradient approach (EVGGA) and modified Becke Johnson approach (mBJ). Band structure calculations of (?-LiAlTe{sub 2}) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value. The calculated electronic charge density show ionic interaction between Te and Li atoms and polar covalent interaction between Al and Te atoms. Some optical susceptibilities like dielectric constants, refractive index, extension co-efficient, reflectivity and energy loss function have been calculated and analyzed on the basis of electronic structure. The compound ?-LiAlTe{sub 2} provides a considerable negative value of birefringence of ?0.01. Any anisotropy observed in the linear optical properties which are in favor to enhance the nonlinear optical properties. The symbol ?{sub abc}{sup (2)}(?) represents the second order nonlinear optical susceptibilities, possess six non-zero components in this symmetry (tetragonal), called: 1 2 3, 2 1 3, 2 3 1, 1 3 2, 3 1 2 and 3 2 1 components, in which 1 2 3 is the dominant one having value 26.49 pm/V.

  7. The energy band structures of the warm dense plasmas with micro-structures inherited from original carbon nanotubes

    OpenAIRE

    Dong Q.-L.; Yang J; Jiang Z.-T.; Sheng Z.-M.; Zhang J

    2013-01-01

    The energy band structures of the warm dense plasmas with micro-structures inherited from single-walled carbon nanotubes are studied in detail by using the symmetry-adapted tight-binding model with the electron-ion core Coulomb interactions as the plasma effects. It is found that both the symmetry and the degeneracy of the calculated bands normal for the solid micro-structured targets may be destroyed by the electron-ion core Coulomb interactions. Moreover, the calculated Fermi levels of the ...

  8. Graphene Oxide Regulated Tin Oxide Nanostructures: Engineering Composition, Morphology, Band Structure, and Photocatalytic Properties.

    Science.gov (United States)

    Pan, Xiaoyang; Yi, Zhiguo

    2015-12-16

    A facile, one-step hydrothermal method has been developed to fabricate tin oxide-reduced graphene oxide (Sn-RGO) nanocomposites with tunable composition, morphology, and energy band structure by utilizing graphene oxide (GO) as a multifunctional two-dimensional scaffold. By adjusting the GO concentration during synthesis, a variety of tin oxide nanomaterials with diverse composition and morphology are obtained. Simultaneously, the varying of GO concentration can also narrow the bandgap and tune the band edge positions of the Sn-RGO nanocomposites. As a result, the Sn-RGO nanocomposites with controllable composition, morphology, and energy band structure are obtained, which exhibit efficient photoactivities toward methyl orange (MO) degradation under visible-light irradiation. It is expected that our work would point to the new possibility of using GO for directing synthesis of semiconductor nanomaterials with tailored structure and physicochemical properties. PMID:26581093

  9. Valence band structure and optical properties of ZnO1?xSx ternary alloys

    International Nuclear Information System (INIS)

    The k.p method and the effective mass theory are applied to compute valence-band electronic structure and optical properties of ZnO1?xSx ternary alloys under biaxial strain. A significant modification of the band structure with increasing sulfur content is revealed. Features of wave-functions and matrix elements in the transverse electrical (TE) and transverse magnetic (TM) regimes for three valence subbands are studied and discussed. The results of calculations of interband transition energy and spontaneous emission spectra are in agreement with experimental data for ZnO1?xSx films grown by radiofrequency magnetron sputtering technique. - Highlights: The band structure and matrix elements of ZnO1?xSx alloys are calculated. Sulfur content effect on matrix elements and emission spectra is studied. Physical nature of the interband transitions in ZnO1?xSx alloys is explained. A good qualitative agreement between theory and experiment is observed

  10. Direct probing of band-structure Berry phase in diluted magnetic semiconductors

    Science.gov (United States)

    Granada, M.; Lucot, D.; Giraud, R.; Lemaître, A.; Ulysse, C.; Waintal, X.; Faini, G.

    2015-06-01

    We report on experimental evidence of the Berry phase accumulated by the charge-carrier wave function in single-domain nanowires made from a (Ga, Mn)(As, P) diluted ferromagnetic semiconductor layer. Its signature on the mesoscopic transport measurements is revealed as unusual patterns in the magnetoconductance that are clearly distinguished from the universal conductance fluctuations. We show that these patterns appear in a magnetic field region where the magnetization rotates coherently and are related to a change in the band-structure Berry phase as the magnetization direction changes. They should thus be considered a band-structure Berry phase fingerprint of the effective magnetic monopoles in the momentum space. We argue that this is an efficient method to vary the band structure in a controlled way and to probe it directly. Hence, (Ga, Mn)As appears to be a very interesting test bench for new concepts based on this geometrical phase.

  11. Photonic band gaps in materials with triply periodic surfaces and related tubular structures

    CERN Document Server

    Michielsen, K

    2003-01-01

    We calculate the photonic band gap of triply periodic bicontinuous cubic structures and of tubular structures constructed from the skeletal graphs of triply periodic minimal surfaces. The effect of the symmetry and topology of the periodic dielectric structures on the existence and the characteristics of the gaps is discussed. We find that the C(I2-Y**) structure with Ia3d symmetry, a symmetry which is often seen in experimentally realized bicontinuous structures, has a photonic band gap with interesting characteristics. For a dielectric contrast of 11.9 the largest gap is approximately 20% for a volume fraction of the high dielectric material of 25%. The midgap frequency is a factor of 1.5 higher than the one for the (tubular) D and G structures.

  12. Band structures in two-dimensional phononic crystals with periodic Jerusalem cross slot

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yinggang [School of Mechanical Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi' an Jiaotong University, Xi' an 710049 (China); Chen, Tianning, E-mail: tnchen@mail.xjtu.edu.cn [School of Mechanical Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi' an Jiaotong University, Xi' an 710049 (China); Wang, Xiaopeng; Yu, Kunpeng; Song, Ruifang [School of Mechanical Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi' an Jiaotong University, Xi' an 710049 (China)

    2015-01-01

    In this paper, a novel two-dimensional phononic crystal composed of periodic Jerusalem cross slot in air matrix with a square lattice is presented. The dispersion relations and the transmission coefficient spectra are calculated by using the finite element method based on the Bloch theorem. The formation mechanisms of the band gaps are analyzed based on the acoustic mode analysis. Numerical results show that the proposed phononic crystal structure can yield large band gaps in the low-frequency range. The formation mechanism of opening the acoustic band gaps is mainly attributed to the resonance modes of the cavities inside the Jerusalem cross slot structure. Furthermore, the effects of the geometrical parameters on the band gaps are further explored numerically. Results show that the band gaps can be modulated in an extremely large frequency range by the geometry parameters such as the slot length and width. These properties of acoustic waves in the proposed phononic crystals can potentially be applied to optimize band gaps and generate low-frequency filters and waveguides.

  13. Medium- and high-spin band structure of the chiral-candidate nucleus 134Pr

    International Nuclear Information System (INIS)

    Complete text of publication follows. Medium- and high-spin structure of the 134Pr nucleus has been studied using the 116Cd(23Na,5n) reaction in order to search for new rotational bands and obtain a more complete picture of the structure and special features of this nucleus. The level scheme of 134Pr has been extended. Nine new rotational bands have been found, among which one positive parity band might be the chiral-partner candidate of the yrare ?h11/2?h11/2 band, while five of them are the expected two-quasiparticle negative-parity bands. The relative placement of the two previously known isomeric states has been established, and thus the ground state of the nucleus has been unambiguously determined. The tentatively assigned spin and parity values of the previously known states have been unambiguously determined. Experimental Routhians and aligned angular momenta, as well as B(M1)/B(E2) ratios have been derived from the data and compared with predictions of Total Routhian Surface calculations, and results of the geometrical model of Donau and Frauendorf, respectively. On the basis of these comparisons, and on the basis of comparison with neighboring nuclei, tentative configurations have been assigned to the new bands.

  14. Band structures in two-dimensional phononic crystals with periodic Jerusalem cross slot

    International Nuclear Information System (INIS)

    In this paper, a novel two-dimensional phononic crystal composed of periodic Jerusalem cross slot in air matrix with a square lattice is presented. The dispersion relations and the transmission coefficient spectra are calculated by using the finite element method based on the Bloch theorem. The formation mechanisms of the band gaps are analyzed based on the acoustic mode analysis. Numerical results show that the proposed phononic crystal structure can yield large band gaps in the low-frequency range. The formation mechanism of opening the acoustic band gaps is mainly attributed to the resonance modes of the cavities inside the Jerusalem cross slot structure. Furthermore, the effects of the geometrical parameters on the band gaps are further explored numerically. Results show that the band gaps can be modulated in an extremely large frequency range by the geometry parameters such as the slot length and width. These properties of acoustic waves in the proposed phononic crystals can potentially be applied to optimize band gaps and generate low-frequency filters and waveguides

  15. Band structure engineering and vacancy induced metallicity at the GaAs-AlAs interface

    KAUST Repository

    Upadhyay Kahaly, M.

    2011-09-20

    We study the epitaxial GaAs-AlAs interface of wide gap materials by full-potential density functional theory. AlAsthin films on a GaAs substrate and GaAsthin films on an AlAs substrate show different trends for the electronic band gap with increasing film thickness. In both cases, we find an insulating state at the interface and a negligible charge transfer even after relaxation. Differences in the valence and conduction band edges suggest that the energy band discontinuities depend on the growth sequence. Introduction of As vacancies near the interface induces metallicity, which opens great potential for GaAs-AlAs heterostructures in modern electronics.

  16. Effective quantum theories for Bloch dynamics in inhomogeneous systems with nontrivial band structure

    Science.gov (United States)

    Wickles, Christian; Belzig, Wolfgang

    2013-07-01

    Starting from a general N-band Hamiltonian with weak spatial and temporal variations, we derive a low-energy effective theory for transport within one or several overlapping bands. To this end, we use the Wigner representation that allows us to systematically construct the unitary transformation that brings the Hamiltonian into band-diagonal form. We address the issue of gauge invariance and discuss the necessity of using kinetic variables in order to obtain a low-energy effective description that is consistent with the original theory. Essentially, our analysis is a semiclassical one and quantum corrections appear as Berry curvatures in addition to quantities that are related to the appearance of persistent currents. We develop a transport framework, which is manifestly gauge invariant, and it is based on a quantum Boltzmann formulation along with suitable definitions of current density operators such that Liouville's theorem is satisfied. Finally, we incorporate the effects of an external electromagnetic field into our theory.

  17. Multi-quasiparticle {gamma}-band structure in neutron-deficient Ce and Nd isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Sheikh, J.A. [Physics Division, Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831 (United States); Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Department of Physics, University of Kashmir, Srinagar, 190 006 (India); Bhat, G.H. [Department of Physics, University of Kashmir, Srinagar, 190 006 (India); Palit, R.; Naik, Z. [Tata Institute of Fundamental Research, Colaba, Mumbai, 400 005 (India); Sun, Y. [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Department of Physics, Shanghai Jiao Tong University, Shanghai 200240 (China); Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)], E-mail: sunyang@sjtu.edu.cn

    2009-06-01

    The newly developed multi-quasiparticle triaxial projected shell model approach is employed to study the high-spin band structures in neutron-deficient even-even Ce- and Nd-isotopes. It is observed that {gamma}-bands are built on each intrinsic configuration of the triaxial mean-field deformation. Due to the fact that a triaxial configuration is a superposition of several K-states, the projection from these states results in several low-lying bands originating from the same intrinsic configuration. This generalizes the well-known concept of the surface {gamma}-oscillation in deformed nuclei based on the ground-state to {gamma}-bands built on multi-quasiparticle configurations. This new feature provides an alternative explanation on the observation of two I=10 aligning states in {sup 134}Ce and both exhibiting a neutron character.

  18. Multi-Quasiparticle Gamma-Band Structure in Neutron-Deficient Ce and Nd Isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Sheikh, Javid [ORNL; Bhat, G. H. [University of Kashmir, Srinagar, India; Palit, R. [Tata Institute of Fundamental Research, Mumbai, India; Naik, Z. [Tata Institute of Fundamental Research, Mumbai, India; Sun, Y. [Shanghai Jiao Tong University, Shanghai

    2009-01-01

    The newly developed multi-quasiparticle triaxial projected shell-model approach is employed to study the high-spin band structures in neutron-deficient even-even Ce and Nd isotopes. It is observed that gamma bands are built on each intrinsic configuration of the triaxial mean-field deformation. Due to the fact that a triaxial configuration is a superposition of several K states, the projection from these states results in several low-lying bands originating from the same intrinsic configuration. This generalizes the well-known concept of the surface gamma oscillation in deformed nuclei based on the ground state to gamma bands built on multi-quasiparticle configurations. This new feature provides an alternative explanation on the observation of two I=10 aligning states in ^{134}Ce and both exhibiting a neutron character.

  19. Processing Studies of X-Band Accelerator Structures at the NLCTA

    OpenAIRE

    Adolphsen, C.; Baumgartner, W; Jobe, K.; Pimpec, F. Le; R. Loewen; McCormick, D.; ROSS, M.; Smith, T.; Wang, J W; Higo, T.

    2001-01-01

    RF processing studies of 1.8-m X-band (11.4 GHz) traveling wave structures at the Next Linear Collider Test Accelerator (NLCTA) have revealed breakdown-related damage at gradients lower than expected from earlier tests with standing wave and shorter, lower group velocity traveling wave structures. To understand this difference, a series of structures with different group velocities and lengths are being processed. In parallel, efforts are being made to improve processing procedures and to red...

  20. Covariant density functional theory: Reexamining the structure of superheavy nuclei

    CERN Document Server

    Agbemava, S E; Nakatsukasa, T; Ring, P

    2015-01-01

    A systematic investigation of even-even superheavy elements in the region of proton numbers $100 \\leq Z \\leq 130$ and in the region of neutron numbers from the proton-drip line up to neutron number $N=196$ is presented. For this study we use five most up-to-date covariant energy density functionals of different types, with a non-linear meson coupling, with density dependent meson couplings, and with density-dependent zero-range interactions. Pairing correlations are treated within relativistic Hartree-Bogoliubov (RHB) theory based on an effective separable particle-particle interaction of finite range and deformation effects are taken into account. This allows us to assess the spread of theoretical predictions within the present covariant models for the binding energies, deformation parameters, shell structures and $\\alpha$-decay half-lives. Contrary to the previous studies in covariant density functional theory, it was found that the impact of $N=172$ spherical shell gap on the structure of superheavy elemen...

  1. Analysis of photonic band-gap (PBG) structures using the FDTD method

    DEFF Research Database (Denmark)

    Tong, M.S.; Cheng, M.; Lu, Y.L.; Chen, Y.C.; Krozer, Viktor; Vahldieck, R.

    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 techniqu...

  2. New Analytical Approach for Computation of Band Structure in One-dimensional Periodic Media

    CERN Document Server

    Khorasani, S; Khorasani, Sina; Adibi, Ali

    2003-01-01

    In this paper, we present a new approach for the exact calculation of band structure in one-dimensional periodic media, such as photonic crystals and superlattices, based on the recently reported differential transfer matrix method (DTMM). The media analyzed in this paper can have arbitrary profile of refractive index. We derive a closed form dispersion equation using differential transfer matrix formalism, and simplify it under the assumptions of even symmetry and real-valued wavenumber. We also show that under normal incidence both TE and TM modes must have the same band structure. Several numerical test cases are also studied and discussed.

  3. Structural studies and band gap tuning of Cr doped ZnO nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Srinet, Gunjan, E-mail: gunjansrinet@gmail.com; Kumar, Ravindra, E-mail: gunjansrinet@gmail.com; Sajal, Vivek, E-mail: gunjansrinet@gmail.com [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, Noida-201307, Uttar Pradesh (India)

    2014-04-24

    Structural and optical properties of Cr doped ZnO nanoparticles prepared by the thermal decomposition method are presented. X-ray diffraction studies confirmed the substitution of Cr on Zn sites without changing the wurtzite structure of ZnO. Modified form of W-H equations was used to calculate various physical parameters and their variation with Cr doping is discussed. Significant red shift was observed in band gap, i.e., a band gap tuning is achieved by Cr doping which could eventually be useful for optoelectronic applications.

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

    International Nuclear Information System (INIS)

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

  5. Tests of octupole band structures using proton scattering and gamma-ray spectroscopy

    International Nuclear Information System (INIS)

    In many even-even nuclei, bands of negative parity states have been interpreted as open-quotes octupole bandsclose quotes, which are sequences of vibrational or rotational excitations coupled to a low energy octupole phonon. Careful experimental examination of these structures is of interest because octupole phonons are generally considered to be unstable at high angular momentum. Results from experimental studies of octupole band structures in three nuclei are presented. Two of these nuclei, 144,146Nd, have been studied via inelastic scattering of 35 MeV protons. The third nucleus, 74Se, has been examined using the techniques of high spin gamma-ray spectroscopy

  6. Electron density of states at the edge of the valence band of Cd0.88Fe0.12Se-A photoemission yield study

    International Nuclear Information System (INIS)

    The electronic structures of Cd0.88Fe0.12Se and CdSe have been investigated by photoemission yield spectroscopy (PYS) in the photon energy range from 5 to 12 eV. The (112-bar0) surfaces were obtained by cleavage under ultrahigh vacuum (UHV) conditions. An Fe-related emission appeared at 0.58 eV above the valence band edge. The freshly cleaved surface of Cd0.88Fe0.12Se interacted with ambient atmosphere more strongly than CdSe crystal. Leaving the sample in an UHV chamber at room temperature enabled us to identify surface related features and to observe decrease of the ionization energy Ei, energy threshold Ed and the crystal affinity ? due to change of the surface conditions. Effective density of states, derived from the experimental spectra of Cd0.88Fe0.12Se exhibits, in contrast with CdSe, a surface-related feature degenerated with the bulk valence band

  7. Relationship of Li2WO4 to the scheelite tungstate scintillators: Electronic structure and atomic positions from density-functional calculations

    International Nuclear Information System (INIS)

    Density-functional calculations of the electronic structure and atomic positions are reported for Li2WO4. This compound is found to be very different from the tungstate scintillators such as PbWO4 in that both the valence and conduction bands are much less dispersive. This leads to a substantially larger band gap. The difference is understood in terms of the crystal structure, in particular, the longer O-O distances connecting the WO4 tetrahedra

  8. Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites

    Science.gov (United States)

    Shi, Xiaoya; Yang, Jiong; Wu, Lijun; Salvador, James R.; Zhang, Cheng; Villaire, William L.; Haddad, Daad; Yang, Jihui; Zhu, Yimei; Li, Qiang

    2015-10-01

    Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co4Sb12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing the Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively.

  9. The Antiferromagnetic Band Structure of La2CuO4 Revisited

    CERN Document Server

    Perry, J K; Perry, Jason K.; Tahir-Kheli, Jamil; III, William A. Goddard

    2000-01-01

    Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. For the restricted spin paramagnetic case (rho(alpha) equal to rho(beta)), the B3LYP band structure agrees well with the standard LDA band structure. It has a metallic ground state with a single Cu x2-y2/O p(sigma) band crossing the Fermi level. For the unrestricted spin case (rho(alpha) not equal to rho(beta)), a spin polarized antiferromagnetic state is found with a band gap of 2.0 eV, agreeing well with experiment. This state is 1.0 eV (per formula unit) lower than the calculated paramagnetic state. This large energy difference is particularly startling given that the ferromagnetic state is also calculated to be 0.82 eV lower than the paramagnetic state. The apparent high energy of the spin restricted state is attributed to an overestimate of on-site Coulomb repulsion which is corrected in the unrestricted spin calculations. The stabilization of the total energy w...

  10. Effect of electron correlations on the Fe3Si and α -FeSi2 band structure and optical properties

    Science.gov (United States)

    Sandalov, Igor; Zamkova, Natalia; Zhandun, Vyacheslav; Tarasov, Ivan; Varnakov, Sergey; Yakovlev, Ivan; Solovyov, Leonid; Ovchinnikov, Sergey

    2015-11-01

    We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α -FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0 , the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%-5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T =296 K on grown single-crystalline ˜50 -nm-thick films of Fe3Si on n -Si(111) wafer have been performed in the interval of energies ω ˜(1.3 -5 ) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-09-15

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

  12. Electronic structure of C and N co-doped TiO2: A combined hard x-ray photoemission spectroscopy and density functional theory study

    International Nuclear Information System (INIS)

    We have studied the electronic structure of C and N co-doped TiO2 using hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal overlap of the 2p states of O, N, and C in the system which shifts the valence band maximum towards the Fermi level. Combined with optical data we show that co-doping is an effective route for band gap reduction in TiO2. Comparison of the measured valence band with theoretical photoemission density of states reveals the possibility of C on Ti and N on O site

  13. Electronic structure of C and N co-doped TiO{sub 2}: A combined hard x-ray photoemission spectroscopy and density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Ruzybayev, Inci [Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 (United States); Baik, Seung Su; Choi, Hyoung Joon [Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Seoul 120-749 (Korea, Republic of); Department of Physics and IPAP, Yonsei University, Seoul 120-749 (Korea, Republic of); Rumaiz, Abdul K., E-mail: rumaiz@bnl.gov; Sterbinsky, G. E. [National Synchrotron Light Source, Brookhaven National Laboratory, Upton, New York 11973 (United States); Woicik, J. C. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Ismat Shah, S. [Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 (United States); Department of Materials Science and Engineering, University of Delaware, Newark, Delaware 19716 (United States)

    2014-12-01

    We have studied the electronic structure of C and N co-doped TiO{sub 2} using hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal overlap of the 2p states of O, N, and C in the system which shifts the valence band maximum towards the Fermi level. Combined with optical data we show that co-doping is an effective route for band gap reduction in TiO{sub 2}. Comparison of the measured valence band with theoretical photoemission density of states reveals the possibility of C on Ti and N on O site.

  14. Band stop vibration suppression using a passive X-shape structured lever-type isolation system

    Science.gov (United States)

    Liu, Chunchuan; Jing, Xingjian; Chen, Zhaobo

    2016-02-01

    In the paper, band-stop vibration suppression property using a novel X-shape structured lever-type isolation system is studied. The geometrical nonlinear property of an X-shape supporting structure is used to improve the band-stop characteristics in the low frequency range of the lever-type vibration isolator. With the dynamics modeling of this hybrid structural system, it is shown that the proposed hybrid vibration system has very beneficial nonlinear stiffness and damping properties which are helpful to achieve much wider stop bandwidth. Theoretical results demonstrate that the anti-resonant frequencies, width and magnitude of the stop band can all be flexibly designed with structural parameters, and the parameters of the X-shape supporting structure are very critical for designing the band-stop frequency to achieve excellent low-frequency isolation performance. The results in the study provide a new approach to the design of the passive vibration suppression system in the low frequency region.

  15. Band gap structures in two-dimensional super porous phononic crystals.

    Science.gov (United States)

    Liu, Ying; Sun, Xiu-zhan; Chen, Shao-ting

    2013-02-01

    As one kind of new linear cellular alloys (LCAs), Kagome honeycombs, which are constituted by triangular and hexagonal cells, attract great attention due to the excellent performance compared to the ordinary ones. Instead of mechanical investigation, the in-plane elastic wave dispersion in Kagome structures are analyzed in this paper aiming to the multi-functional application of the materials. Firstly, the band structures in the common two-dimensional (2D) porous phononic structures (triangular or hexagonal honeycombs) are discussed. Then, based on these results, the wave dispersion in Kagome honeycombs is given. Through the component cell porosity controlling, the effects of component cells on the whole responses of the structures are investigated. The intrinsic relation between the component cell porosity and the critical porosity of Kagome honeycombs is established. These results will provide an important guidance in the band structure design of super porous phononic crystals. PMID:23089223

  16. Observation of valence-band structure in the LVV Auger spectra of thin epitaxial sodium layers

    Science.gov (United States)

    Schief, H.; Toennies, J. P.

    1994-09-01

    Electron-impact-induced Auger spectra at energies below 30 eV were measured from epitaxial sodium films on Cu(001) from a submonolayer up to several layers and assigned to sodium LVV transitions. According to well established deconvolution and background-correction techniques, the line shape of the Na L2/3VV transition could be used to determine the sodium valence-band density of states. In agreement with photoemission investigations of the Na density of states, our results also suggest a strong narrowing of the valence band with respect to the calculated density of states for a nearly-free-electron metal. Since CVV Auger transitions cannot occur in isolated alkali-metal atoms due to the lack of a second valence s-shell electron, the onset of the Na LVV signal during the growth of the first monolayer unambiguously marks the first stage of an alkali s-level-derived valence-band-like state. Thus, the present model study of Na/Cu(001) demonstrates that CVV Auger spectroscopy can be used as a powerful method to investigate the intriguing electronic behavior during alkali-metal adsorption.

  17. The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

    Energy Technology Data Exchange (ETDEWEB)

    Kevin Jerome Sutherland

    2001-05-01

    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.

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

    International Nuclear Information System (INIS)

    We shift the dielectric band structure method, orginially proposed by Baldereschi and Tosatti for the description of microscopic electronic screening in crystals. Some general properties are examined first, including the requirements of causality and stability. The specific test case of silicon is then considered. Dielectric bands are calculated, according to several different prescriptions for the construction of the dielectric matrix. It is shown that the results allow a very direct appraisal of the screening properties of the system, as well as of the quality of the dielectric model adopted. The electronic charge displacement induced by ?sub(25') and X3 phonon-like displacements of the atoms is also calculated and compared with the results of existent full self-consistent calculations. Conclusions are drawn on the relative accuracies of the dielectric band structures. (author)

  19. Global Evolutionary Algorithms in the Design of Electromagnetic Band Gap Structures with Suppressed Surface Waves Propagation

    Directory of Open Access Journals (Sweden)

    P. Kovacs

    2010-04-01

    Full Text Available The paper is focused on the automated design and optimization of electromagnetic band gap structures suppressing the propagation of surface waves. For the optimization, we use different global evolutionary algorithms like the genetic algorithm with the single-point crossover (GAs and the multi-point (GAm one, the differential evolution (DE and particle swarm optimization (PSO. The algorithms are mutually compared in terms of convergence velocity and accuracy. The developed technique is universal (applicable for any unit cell geometry. The method is based on the dispersion diagram calculation in CST Microwave Studio (CST MWS and optimization in Matlab. A design example of a mushroom structure with simultaneous electromagnetic band gap properties (EBG and the artificial magnetic conductor ones (AMC in the required frequency band is presented.

  20. Photo field-emission spectroscopy of optical transitions in the band structure of tungsten

    International Nuclear Information System (INIS)

    Photo field-emission currents of clean and barium-covered tungsten tips in a slightly modified FEM-configuration have been measured under UHV-conditions by modulating monochromatic mercury arc radiation and phase-sensitive detection. From Fowler-Nordheim plots of the field-emission currents field strength and work function were determined as usual. The photo field-emission current-voltage characteristics show various slopes and shoulders which are dependent on excitation energy, work function, and applied field. The shoulders are interpreted to indicate optical transitions, whose final and initial energies are evaluated from the excitation energy and the Schottky lowering of the barrier maximum. A comparison with the band structure of tungsten as calculated by Mattheiss or Christensen and Feuerbacher demonstrates that apart from single nondirect transitions from or to band extrema direct (k-conserving) transitions are prevailing. Some properties of this new method for the investigation of band structure details are given. (Auth.)

  1. Metal-induced gap states in ferroelectric capacitors and its relationship with complex band structures

    Science.gov (United States)

    Junquera, Javier; Aguado-Puente, Pablo

    2013-03-01

    At metal-isulator interfaces, the metallic wave functions with an energy eigenvalue within the band gap decay exponentially inside the dielectric (metal-induced gap states, MIGS). These MIGS can be actually regarded as Bloch functions with an associated complex wave vector. Usually only real values of the wave vectors are discussed in text books, since infinite periodicity is assumed and, in that situation, wave functions growing exponentially in any direction would not be physically valid. However, localized wave functions with an exponential decay are indeed perfectly valid solution of the Schrodinger equation in the presence of defects, surfaces or interfaces. For this reason, properties of MIGS have been typically discussed in terms of the complex band structure of bulk materials. The probable dependence on the interface particulars has been rarely taken into account explicitly due to the difficulties to include them into the model or simulations. We aim to characterize from first-principles simulations the MIGS in realistic ferroelectric capacitors and their connection with the complex band structure of the ferroelectric material. We emphasize the influence of the real interface beyond the complex band structure of bulk materials. At metal-isulator interfaces, the metallic wave functions with an energy eigenvalue within the band gap decay exponentially inside the dielectric (metal-induced gap states, MIGS). These MIGS can be actually regarded as Bloch functions with an associated complex wave vector. Usually only real values of the wave vectors are discussed in text books, since infinite periodicity is assumed and, in that situation, wave functions growing exponentially in any direction would not be physically valid. However, localized wave functions with an exponential decay are indeed perfectly valid solution of the Schrodinger equation in the presence of defects, surfaces or interfaces. For this reason, properties of MIGS have been typically discussed in terms of the complex band structure of bulk materials. The probable dependence on the interface particulars has been rarely taken into account explicitly due to the difficulties to include them into the model or simulations. We aim to characterize from first-principles simulations the MIGS in realistic ferroelectric capacitors and their connection with the complex band structure of the ferroelectric material. We emphasize the influence of the real interface beyond the complex band structure of bulk materials. Financial support provided by MICINN Grant FIS2009-12721-C04-02, and by the European Union Grant No. CP-FP 228989-2 ``OxIDes''. Computer resources provided by the RES.

  2. Band-structure engineering of ZnO by anion-cation co-doping for enhanced photo-electrochemical activity.

    Science.gov (United States)

    Pan, Jing; Wang, Shudong; Chen, Qian; Hu, Jingguo; Wang, Jinlan

    2014-06-01

    To look for efficient visible light-driven catalysts for photo-electrochemical (PEC) water-splitting, the band structure and optical absorption of monodoped, compensated, and noncompensated n-p pairs of co-doped bulk ZnO are systemically studied by using both general gradient approximation and hybrid density functional theory approaches (PBE and HSE). Calculations show that n-p co-doping cannot only enhance the stability that stems from the strong electrostatic attraction between the n- and p-type dopants, but also effectively reduce the band-gap of ZnO. More importantly, compensated (Ti+C) and noncompensated (Sc+C) and (Cr+C) co-doped ZnO may be compelling candidates for PEC water-splitting because of their narrowed band-gaps, potentially reduced electron-hole recombination centers, appropriate band-edge positions, enhanced optical absorption, and good stability. PMID:24604895

  3. The role of Hund's coupling in the stabilization of the (0, ?) ordered spin density wave state within the minimal two-band model for iron pnictides

    International Nuclear Information System (INIS)

    Spin wave excitations and the stability of the (0, ?) ordered spin density wave (SDW) state are investigated within the minimal two-band model for iron pnictides including a Hund's coupling term. The SDW state is shown to be stable in two distinct doping regimes-for finite hole doping in the lower SDW band for small second-neighbour hoppings, and for low electron doping in the upper SDW band for comparable first-neighbour and second-neighbour hoppings. In both cases, Hund's coupling strongly stabilizes the SDW state due to the generation of additional ferromagnetic spin couplings involving the inter-orbital part of the particle-hole propagator. The spin wave energies for the two-band model are very similar to the one-band t-t' Hubbard model results obtained earlier, and are in agreement with the findings from inelastic neutron scattering studies of iron pnictides. (fast track communication)

  4. Band structures of 182Os studied by GCM based on 3D-CHFB

    International Nuclear Information System (INIS)

    Band structure properties of 182Os are investigated through a particle number and angular momentum constrained generator coordinate (GCM) calculation based on self-consistent three-dimensional cranking solutions. From the analysis of the wave function of the lowest GCM solution, we confirm that this nucleus shows a tilted rotational motion in its yrast states, at least with the present set of force parameters of the pairing-plus-quadrupole interaction Hamiltonian. A close examination of the behaviour of the other GCM solutions reveals a sign of a possible occurrence of multi-band crossing in the nucleus. We have also found a new potential curve along the prime meridian on the globe of the J = 18(?/2?) sphere. Along this new solution the characters of proton and neutron gap parameters get interchanged. Namely, ?p almost vanishes while ?n grows to a finite value close to the one corresponding to the principal axis rotation (PAR). A state in the new solution curve at the PAR point turns out to have almost the same characteristic features of an yrast s-band state which is located just above the g-band in our calculation. This fact suggests a new type of seesaw vibrational mode of the proton and the neutron pairing, occurring through a wobbling motion. This mode is considered to bridge the g-band states and the s-band states in the backbending region

  5. Band gap structure modification of amorphous anodic Al oxide film by Ti-alloying

    DEFF Research Database (Denmark)

    Canulescu, Stela; Rechendorff, K.

    2014-01-01

    The band structure of pure and Ti-alloyed anodic aluminum oxide has been examined as a function of Ti concentration varying from 2 to 20 at.?%. The band gap energy of Ti-alloyed anodic Al oxide decreases with increasing Ti concentration. X-ray absorption spectroscopy reveals that Ti atoms are not located in a TiO2 unit in the oxide layer, but rather in a mixed Ti-Al oxide layer. The optical band gap energy of the anodic oxide layers was determined by vacuum ultraviolet spectroscopy in the energy range from 4.1 to 9.2?eV (300135?nm). The results indicate that amorphous anodic Al2O3 has a direct band gap of 7.3?eV, which is about ?1.4?eV lower than its crystalline counterpart (single-crystal Al2O3). Upon Ti-alloying, extra bands appear within the band gap of amorphous Al2O3, mainly caused by Ti 3d orbitals localized at the Ti site.

  6. New insights into the collective band structures of nuclei with A=100-112

    International Nuclear Information System (INIS)

    With our high statistics ?-?-? data set taken with Gammasphere, we have identified a variety of new phenomena in A = 100-112 nuclei. The one- and two- phonon ? bands in 104,106Mo have been extended and similar bands identified in 108Mo and for the first time in both an odd N nucleus, 105Mo and an odd Z nucleus, 103Nb. The one- and two- phonon ? band energy levels in 104,105,106,108Mo are remarkably similar with a trend toward lower energy as N increases. In 108,110,112Ru the one phonon ? bands show a completely different behavior from 104-108Mo with very large odd-even spin level energy staggering in 112Ru. Our data indicate a maximum triaxiality around 112Ru. In 100Nb which lies between N = 58 and 60 where a sudden shift from spherical to superdeformed structures occurs in Sr and Zr nuclei, we have discovered a K?=1+ deformed ground state band. In 108Tc, we found the first pseudo-spin partner bands with nearly degenerate energies in this mass region. (authors)

  7. Band structures of 182Os studied by GCM based on 3D-CHFB

    Science.gov (United States)

    Horibata, Takatoshi; Oi, Makito; Onishi, Naoki; Ansari, Ahmad

    1999-02-01

    Band structure properties of 182Os are investigated through a particle number and angular momentum constrained generator coordinate (GCM) calculation based on self-consistent threedimensional cranking solutions. From the analysis of the wave function of the lowest GCM solution, we confirm that this nucleus shows a tilted rotational motion in its yrast states, at least with the present set of force parameters of the pairing-plus-quadrupole interaction Hamiltonian. A close examination of the behaviour of the other GCM solutions reveals a sign of a possible occurrence of multi-band crossing in the nucleus. We have also found a new potential curve along the prime meridian on the globe of the J = 18 h? sphere. Along this new solution the characters of proton and neutron gap parameters get interchanged. Namely, ? p almost vanishes while ? n grows to a finite value close to the one corresponding to the principal axis rotation (PAR). A state in the new solution curve at the PAR point turns out to have almost the same characteristic features of an yrare s-band state which is located just above the g-band in our calculation. This fact suggests a new type of seesaw vibrational mode of the proton and the neutron pairing, occurring through a wobbling motion. This mode is considered to bridge the g-band states and the s-band states in the backbending region.

  8. Investigation on cored-eutectic structure in Ni60/WC composite coatings fabricated by wide-band laser cladding

    International Nuclear Information System (INIS)

    Highlights: • Perfect composite coatings were fabricated using wide-band laser cladding. • Special cored-eutectic structure was synthesized in Ni60/WC composite coatings. • Cored-eutectic consists of hard carbide compounds and fine lamellar eutectic of M23C6 carbides and γ-Ni(Fe). • Wear resistance of coating layer was significantly improved due to precipitation of M23C6 carbides. - Abstract: Ni60 composite coatings reinforced with WC particles were fabricated on the surface of Q550 steel using LDF4000-100 fiber laser device. The wide-band laser and circular beam laser used in laser cladding were obtained by optical lens. Microstructure, elemental distribution, phase constitution and wear properties of different composite coatings were investigated. The results showed that WC particles were partly dissolved under the effect of wide-band fiber laser irradiation. A special cored-eutectic structure was synthesized due to dissolution of WC particles. According to EDS and XRD results, the inside cores were confirmed as carbides of M23C6 enriched in Cr, W and Fe. These complex carbides were primarily separated out in the molten metal when solidification started. Eutectic structure composed of M23C6 carbides and γ-Ni(Fe) grew around carbides when cooling. Element content of Cr and W is lower at the bottom of cladding layer. In consequence, the eutectic structure formed in this region did not have inside carbides. The coatings made by circular laser beam were composed of dendritic matrix and interdendritic eutectic carbides, lacking of block carbides. Compared to coatings made by circular laser spot, the cored-eutectic structure formed in wide-band coatings had advantages of well-distribution and tight binding with matrix. The uniform power density and energy distribution and the weak liquid convection in molten pool lead to the unique microstructure evolution in composite coatings made by wide-band laser. Experiment results indicated the wear resistance and microhardness of composite coatings were both significantly improved

  9. Plant lighting system with five wavelength-band light-emitting diodes providing photon flux density and mixing ratio control

    Directory of Open Access Journals (Sweden)

    Yano Akira

    2012-11-01

    Full Text Available Abstract Background Plant growth and development depend on the availability of light. Lighting systems therefore play crucial roles in plant studies. Recent advancements of light-emitting diode (LED technologies provide abundant opportunities to study various plant light responses. The LED merits include solidity, longevity, small element volume, radiant flux controllability, and monochromaticity. To apply these merits in plant light response studies, a lighting system must provide precisely controlled light spectra that are useful for inducing various plant responses. Results We have developed a plant lighting system that irradiated a 0.18 m2 area with a highly uniform distribution of photon flux density (PFD. The average photosynthetic PFD (PPFD in the irradiated area was 438 micro-mol m2 s1 (coefficient of variation 9.6%, which is appropriate for growing leafy vegetables. The irradiated light includes violet, blue, orange-red, red, and far-red wavelength bands created by LEDs of five types. The PFD and mixing ratio of the five wavelength-band lights are controllable using a computer and drive circuits. The phototropic response of oat coleoptiles was investigated to evaluate plant sensitivity to the light control quality of the lighting system. Oat coleoptiles irradiated for 23 h with a uniformly distributed spectral PFD (SPFD of 1 micro-mol m2 s1 nm1 at every peak wavelength (405, 460, 630, 660, and 735 nm grew almost straight upwards. When they were irradiated with an SPFD gradient of blue light (460 nm peak wavelength, the coleoptiles showed a phototropic curvature in the direction of the greater SPFD of blue light. The greater SPFD gradient induced the greater curvature of coleoptiles. The relation between the phototropic curvature (deg and the blue-light SPFD gradient (micro-mol m2 s1 nm1 m1 was 2 deg per 1 micro-mol m2 s1 nm1 m1. Conclusions The plant lighting system, with a computer with a graphical user interface program, can control the PFD and mixing ratios of five wavelength-band lights. A highly uniform PFD distribution was achieved, although an intentionally distorted PFD gradient was also created. Phototropic responses of oat coleoptiles to the blue light gradient demonstrated the merit of fine controllability of this plant lighting system.

  10. Surface plasmon polariton band gap structures: implications to integrated plasmonic circuits

    DEFF Research Database (Denmark)

    Bozhevolnyi, S. I.; Volkov, V. S.; Østergaard, John Erland; Leosson, Kristjan; Skovgaard, Peter M. W.; Hvam, Jørn Märcher

    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...

  11. Band structure analysis of an analytically solvable Hill equation with continuous potential

    Science.gov (United States)

    Morozov, G. V.; Sprung, D. W. L.

    2015-03-01

    This paper concerns analytically solvable cases of Hills 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.

  12. Band structure analysis of an analytically solvable Hill equation with continuous potential

    International Nuclear Information System (INIS)

    This paper concerns analytically solvable cases of Hills equation containing a continuously differentiable periodic potential. We outline a procedure for constructing the FloquetBloch 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. (paper)

  13. Electronic band-structure of GaAs sawtooth doping superlattices

    International Nuclear Information System (INIS)

    Simple calculations (Kronig-Penney type) concerning the band structure and charge distribution of GaAs sawtooth doping superlattices as a function of period and doping concentration are reported. Analytic expressions for the subband energy levels and envelope wave functions of the system within the effective mass approximation have been obtained. (Author)

  14. Photonic Band Structure of Dispersive Metamaterials Formulated as a Hermitian Eigenvalue Problem

    KAUST Repository

    Raman, Aaswath

    2010-02-26

    We formulate the photonic band structure calculation of any lossless dispersive photonic crystal and optical metamaterial as a Hermitian eigenvalue problem. We further show that the eigenmodes of such lossless systems provide an orthonormal basis, which can be used to rigorously describe the behavior of lossy dispersive systems in general. © 2010 The American Physical Society.

  15. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

    Science.gov (United States)

    Logsdail, Andrew J.; Mora-Fonz, David; Scanlon, David O.; Catlow, C. Richard A.; Sokol, Alexey A.

    2015-12-01

    We perform a systematic investigation of (100) surfaces for rocksalt-structured group 2 metal oxides, namely MgO, CaO, SrO and BaO, using GGA and Hybrid-DFT exchange-correlation functionals. We examine the structural, energetic and electronic properties of the surfaces, with a specific focus on the surface ionisation potential and band bending; the latter of which we quantify by examining the density of states as a function of depth from the system surface. We report structural and energetic results in-line with previous experimental work when we use the Hybrid-DFT method, and for the electronic structure we find inequivalent band bending for the valence and conduction bands, which results in reduced ionisation potentials and the closure of the band gap at the surface when compared to bulk systems. We also report downward bending of the conduction band for MgO that brings it below the vacuum potential, unlike previous theoretical investigations, and thus indicates an origin of the positive electron affinity found in the experiment.

  16. A possible role of $D^{-}$ band in hopping conductivity and metal-insulator transition in 2D structures

    CERN Document Server

    Kozub, V I; Khondaker, S I; Shlimak, I S

    1999-01-01

    A simple two-band model is suggested explaining recently reported unusual features for hopping magnetoresistance and the metal-insulator transition in 2D structures. The model implies that the conductivity is dominated by the upper Hubbard band (D^- band). Experimental studies of hopping magnetoresistance for Si delta doped GaAs/AlGaAs heterostructure give additional evidences for the model.

  17. Band structures of periodic carbon nanotube junctions and their symmetries analyzed by the effective mass approximation

    CERN Document Server

    Tamura, R; Tamura, Ryo; Tsukada, Masaru

    1998-01-01

    The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect periodically in the carbon nanotube. We treat the periodic junctions whose unit cell is composed by two kinds of metallic nanotubes with almost same radii, the ratio of which is between 0.7 and 1 . The discussed energy region is near the undoped Fermi level where the channel number is kept to two, so there are two bands. The energy bands are expressed with closed analytical forms by the effective mass theory with some assumptions, and they coincide well with the numerical results by the tight binding model. Differences between the two methods are also discussed. Origin of correspondence between the band structures and the phason pattern discussed in Phys. Rev. B {\\bf 53}, 2114, is clarified. The width of the gap and the band are in inverse proportion to the length of the unit ...

  18. Antiferromagnetism and the band gap in d-metal oxides in the local spin density approximation: NiO and La sub 2 CuO sub 4

    Energy Technology Data Exchange (ETDEWEB)

    Anisimov, V.I.; Korotin, M.A.; Afanasyev, I.V. (AN SSSR, Sverdlovsk. Inst. Fiziki Metallov (USSR))

    1989-10-15

    The failure of the local density approximation (LDA) for the description of the electronic structure narrow-band transition metal oxides is discussed. It has been shown that the self-interaction correction (SIC) method improves the value of the bandgap, but can distort the valence states distribution. We propose the ''prescription'' of the potential construction which corrects only the potentials acting upon the electrons in vacant states and leaves unchanged the potential for occupied states. The use of this correction in the self-consistent LDA electronic structure calculation of NiO not only gave the correct value of the bandgap, {approx equal} 4 eV, but also significantly improved the value of the magnetic moment on nickel. It has been shown that the magnetic moment on nickel exists independently of the magnetic order type, that corroborates the localized nature of magnitude moments in NiO. By contrast with the usual LDA calculations, which lead to the nonmagnetic metallic ground state for La{sub 2}CuO{sub 4}, self-consistent LDA calculations with the corrections suggested by the present authors gave stable antiferromagnetic solutions with a copper magnetic moment value 0.38 mu{sub B} and a semiconductor type of electronic structure with bandgap value of 0.78 eV. (orig.).

  19. Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO4, PbSeO4, SrCrO4, and SrSeO4.

    Science.gov (United States)

    Errandonea, Daniel; Muoz, Alfonso; Rodrguez-Hernndez, Placida; Proctor, John E; Sapia, Fernando; Bettinelli, Marco

    2015-08-01

    The crystal structures, lattice vibrations, and electronic band structures of PbCrO4, PbSeO4, SrCrO4, and SrSeO4 were studied by ab initio calculations, Raman spectroscopy, X-ray diffraction, and optical-absorption measurements. Calculations properly describe the crystal structures of the four compounds, which are isomorphic to the monazite structure and were confirmed by X-ray diffraction. Information is also obtained on the Raman- and IR-active phonons, with all of the vibrational modes assigned. In addition, the band structures and electronic densities of states of the four compounds were determined. All are indirect-gap semiconductors. In particular, chromates are found to have band gaps smaller than 2.5 eV and selenates higher than 4.3 eV. In the chromates (selenates), the upper part of the valence band is dominated by O 2p states and the lower part of the conduction band is composed primarily of electronic states associated with the Cr 3d and O 2p (Se 4s and O 2p) states. Calculations also show that the band gap of PbCrO4 (PbSeO4) is smaller than the band gap of SrCrO4 (SrSeO4). This phenomenon is caused by Pb states, which, to some extent, also contribute to the top of the valence band and the bottom of the conduction band. The agreement between experiments and calculations is quite good; however, the band gaps are underestimated by calculations, with the exception of the bang gap of SrCrO4, for which theory and calculations agree. Calculations also provide predictions of the bulk modulus of the studied compounds. PMID:26161677

  20. Nonlinear optical response of semiconductor-nanocrystals-embedded photonic band gap structure

    International Nuclear Information System (INIS)

    Colloidal CdSe/ZnS core/shell nanocrystals (NCs), which were dispersed in SiO2 sol, were utilized to fabricate a SiO2:NCs/TiO2 all-dielectric photonic band gap (PBG) structure. The third-order nonlinear refractive index (n2) of the PBG structure was nearly triple of that of the SiO2:NCs film due to the local field enhancement in the PBG structure. The photoinduced change in refractive index (?n) could shift the PBG band edge, so the PBG structure would show significant transmission modification, whose transmission change was ?17 folds of that of the SiO2:NCs film. Under excitation of a 30?GW/cm2 femtosecond laser beam, a transmission decrease of 80% was realized

  1. Observation of dark-current signals from the S-band structures of the SLAC linac

    International Nuclear Information System (INIS)

    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

  2. Ferromagnetism and the electronic band structure in (Ga,Mn)(Bi,As) epitaxial layers

    International Nuclear Information System (INIS)

    Impact of Bi incorporation into (Ga,Mn)As layers on their electronic- and band-structures as well as their magnetic and structural properties has been studied. Homogenous (Ga,Mn)(Bi,As) layers of high structural perfection have been grown by the low-temperature molecular-beam epitaxy technique. Post-growth annealing treatment of the layers results in an improvement of their structural and magnetic properties and an increase in the hole concentration in the layers. The modulation photoreflectance spectroscopy results are consistent with the valence-band model of hole-mediated ferromagnetism in the layers. This material combines the properties of (Ga,Mn)As and Ga(Bi,As) ternary compounds and offers the possibility of tuning its electrical and magnetic properties by controlling the alloy composition.

  3. Surface plasmon polariton band gap structures: implications to integrated plasmonic circuits

    DEFF Research Database (Denmark)

    Bozhevolnyi, S. I.; Volkov, V. S.

    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 of the surface reflectivity. Here we report the results of our experimental and theoretical investigations of waveguiding in the SPPBG structures.

  4. Energy density of self-field-dominated plasma structures

    International Nuclear Information System (INIS)

    Linear dimensions and internal structure of high-density plasma lumps ejected in any direction 0 degree ? ? ? 90 degree from the pinch region of plasma focus discharges (electrode axis at ? = 0 degree) are recorded via plasma contact prints on CR-39 targets and ion filters. The internal structure is displayed by the nonuniform distribution of D+ etched tracks (ion energy E ? 1.5 MeV) which form the image on the target. The impacting-plasma structure from the low-energy ions (E ? 50 keV) is obtained via oxidation of dangling bonds in the surface layers of monocrystals silicon targets. The scaling of pinch emission parameters with the capacitor bank energy W, is tested on three plasma focus machines (6 kJ ? W ? 30 kJ). The image spatial resolution is ? 10 ?m on the CR-39, and better than 1 ?m on the silicon targets

  5. Description of plasmon-like band in silver clusters: The importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations

    International Nuclear Information System (INIS)

    Absorption spectra of Ag20 and Ag55q (q = +1, ?3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band

  6. Towards Tidal Tomography: Using Earth's Body-Tide Signal to Constrain Deep-Mantle Density Structure

    Science.gov (United States)

    Lau, Harriet; Yang, Hsin-Ying; Davis, James; Mitrovica, Jerry; Tromp, Jeroen; Latychev, Konstantin

    2015-04-01

    Luni-solar forcings drive long wavelength deformation at timescales ranging from 8 hours to 18.6 years. We propose that globally distributed GPS estimates of this deformation within the semi-diurnal band provide a new and independent constraint on long-wavelength deep mantle structure. A particular target of "tidal tomography" is the buoyancy structure of LLSVPs, which constitute a large volumetric fraction of the mantle. Constraining this structure is the key to understanding the longevity of the LLSVPs, and indeed the evolution of the entire mantle and Earth system. To this end, we begin by reporting on the development of a new normal-mode theory, based on relatively recent advances in free oscillation seismology, which is capable of predicting semi-diurnal body tides on a laterally heterogeneous, rotating and anelastic Earth. We next present the results of a suite of benchmark tests involving comparisons with predictions based on both classical tidal Love number theory for 1-D Earth models and finite-volume simulations that incorporate 3-D elastic and density structure. We find that body tide deformation is most sensitive to long wavelength, deep mantle structure, and, in particularly, to shear wave velocity and density structure. When combined with results from seismological datasets, this sensitivity provides a powerful tool to investigate the buoyancy structure of the LLSVPs. For example, adopting a variety of seismic tomography models a priori, we perform an extensive parameter search to determine misfits between model predictions based on the new theory and GPS-derived estimates of the semi-diurnal body tide displacements. Preliminary results, focusing only on density structure, have indicated that the observations are best fit when the LLSVPs have a bulk density greater than average mantle, in broad agreement with previous inferences based upon seismic normal mode inversions. In follow-up work, we have mapped out trade-offs related to the adopted seismic tomography model, deep mantle buoyancy structure, and topography of both the core-mantle boundary (CMB) and 670 km seismic discontinuity. The goal of this analysis is to address the following question: given all available models of shear-wave velocity structure and topography at internal discontinuities, what are the bounds on the buoyancy structure of the LLSVPs lie that satisfy space-geodetic measurements of body tide deformation -- a dataset currently unexploited in investigations of deep mantle structure.

  7. Molecular structure and vibrational spectra of Irinotecan: A density functional theoretical study

    Science.gov (United States)

    Chinna Babu, P.; Sundaraganesan, N.; Sudha, S.; Aroulmoji, V.; Murano, E.

    2012-12-01

    The solid phase FTIR and FT-Raman spectra of Irinotecan have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d) as basis set. The vibrational frequencies were calculated for Irinotecan by DFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared spectrum was also simulated from the calculated intensities. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

  8. Band structure investigations of GaN films using modulation spectroscopy

    International Nuclear Information System (INIS)

    The paper presents investigation results concerning band structure of gallium nitride and position of intrinsic and associate defect levels. Main optical characteristics (transmission, reflection and luminescence) were measured in both ordinary and ?-modulation mode for epitaxy-grown GaN films, allowing to determine valence band splitting caused by spin-orbital interaction (48meV) and crystalline field (10meV). Analysis of photoluminescence spectra made it possible to identify main recombination mechanisms involving donor and acceptor levels formed by intrinsic point defects VN?,V'Ga, and their associates

  9. Erasure Codes with a Banded Structure for Hybrid Iterative-ML Decoding

    CERN Document Server

    Soro, Alexandre; Lacan, Jerome; Roca, Vincent

    2009-01-01

    This paper presents new FEC codes for the erasure channel, LDPC-Band, that have been designed so as to optimize a hybrid iterative-Maximum Likelihood (ML) decoding. Indeed, these codes feature simultaneously a sparse parity check matrix, which allows an efficient use of iterative LDPC decoding, and a generator matrix with a band structure, which allows fast ML decoding on the erasure channel. The combination of these two decoding algorithms leads to erasure codes achieving a very good trade-off between complexity and erasure correction capability.

  10. Surface band structure of arsenic terminated Ge(111) from angle resolved photoemission

    International Nuclear Information System (INIS)

    The authors carried out experimental and theoretical determinations of the dispersion of the surface state of 1 x 1 Ge(111):As. The arsenic coverage was achieved using an As MBE source and the experimental surface bands were obtained by carrying out and angle-resolved photoemission study. The results indicate that Ge(111):As is an ideal topology surface. The lone pair orbitals on the As atoms form a band of surface states with a dispersion characteristic of dangling bond states on an ideal 1 x 1 surface. The structural simplicity and chemical stability of the surface make it an optimal system to study with a variety of surface sensitive probes

  11. Using Superlattice Ordering to Reduce the Band Gap of Random (In,Ga)As/InP Alloys to a Target Value Via the Inverse Band Structure Approach

    Energy Technology Data Exchange (ETDEWEB)

    Piquini, P.; Zunger, A.

    2008-10-01

    Thermophotovoltaic (TPV) devices are intended to absorb photons from hot blackbody radiating objects, often requiring semiconductor absorbers with band gap of {approx_equal} 0.6 eV. The random In{sub x}Ga{sub 1-x}As alloy lattice matched (x{sub In}=0.53) to a (001) InP substrate has a low-temperature band gap of 0.8 eV, about 0.2 eV too high for a TPV absorber. Bringing the band gap down by raising the In concentration induces strain with the substrate, leading to a two-dimensional (2D) {yields} three-dimensional (3D) morphological transition occurring before band gaps suitable for TPV applications are achieved. We use the inverse band structure approach, based on a genetic algorithm and empirical pseudopotential calculations, to search for lattice-matched InAs/GaAs multiple-repeat unit structures with individual layer thicknesses lower than the critical thickness for a 2D {yields} 3D transition. Despite the fact that quantum confinement usually increases band gaps, we find a quantum superlattice structure with the required reduced gap (and a significant optical transition) that matches all target requirements. This is explained by the predominance of (potential-energy) level anticrossing effects over (kinetic) quantum confinement effects.

  12. Using Superlattice Ordering to Reduce the Band Gap of Random (In,Ga)As/InP Alloys to a Target Value Via the Inverse Band Structure Approach

    International Nuclear Information System (INIS)

    Thermophotovoltaic (TPV) devices are intended to absorb photons from hot blackbody radiating objects, often requiring semiconductor absorbers with band gap of ? 0.6 eV. The random InxGa1-xAs alloy lattice matched (xIn=0.53) to a (001) InP substrate has a low-temperature band gap of 0.8 eV, about 0.2 eV too high for a TPV absorber. Bringing the band gap down by raising the In concentration induces strain with the substrate, leading to a two-dimensional (2D) ? three-dimensional (3D) morphological transition occurring before band gaps suitable for TPV applications are achieved. We use the inverse band structure approach, based on a genetic algorithm and empirical pseudopotential calculations, to search for lattice-matched InAs/GaAs multiple-repeat unit structures with individual layer thicknesses lower than the critical thickness for a 2D ? 3D transition. Despite the fact that quantum confinement usually increases band gaps, we find a quantum superlattice structure with the required reduced gap (and a significant optical transition) that matches all target requirements. This is explained by the predominance of (potential-energy) level anticrossing effects over (kinetic) quantum confinement effects

  13. Detection of band-limited components in noise signals by surveillance of the auto- and cross power spectral density

    International Nuclear Information System (INIS)

    In technical plants disturbances are possible which generate small narrow-band components in the measured signals. For the detection of these oscillatory signals the observation of the frequency spectra of the measured signals' noise components is particularly advantageous because they produce additional characteristic peaks. In this paper detection systems for the fast detection of suddenly appearing peaks in the power spectral density of noise signals are presented based on auto- and cross correlation techniques. General criteria were developed to enable the determination of the optimal detection system and its sensitivity for the different problems. Specially auto- and cross correlation measurements were compared in dependence of the signal coherence. Theoretical results were confirmed in a number of experiments. Special experimental and theoretical parameter studies were done for the optimal detection of sodium boiling in LMFBR's. Computations showed that local sodium boiling can be detected in nearly the whole core range of SNR-300 by detection systems based on the observation of the neutron flux fluctuations. (orig.)

  14. Linear Low Density Polyethylene (LLDPE) as Flexible Substrate for Wrist and Arm Antennas in C-Band

    Science.gov (United States)

    Gogoi, Pragyan Jyoti; Bhattacharyya, Satyajib; Bhattacharyya, Nidhi S.

    2015-04-01

    This paper focuses on the development and study of linear low density polyethylene as a flexible substrate for conformal antennas for body-worn applications. Thermal stability, tensile strength and elongation at break of the substrate were studied. The permittivity of the substrate was 2.2 and tan ? was found to be 0.0003 at 6 GHz. Since the antenna is being developed for wrist and arm wearing in C-band, the performance of the antenna, such as the S 11 parameter and radiation pattern, were studied with different bending axes and with bending curvature approximating that of the arm and wrist. The performance of a 6 GHz rectangular patch antenna with bending was found to be consistent with the flat profile antenna at the same frequency. A maximum shift in the resonant frequency of 20 MHz was observed. The -10 dB bandwidth and directivity of the antenna did not change much with bending. The maximum bending radius in the present study is 10 mm, and S 11 was found to be -17.53 dB at 5.94 GHz and -14.02 dB at 6.06 GHz for a bending axis parallel to the radiating and non-radiating edge, respectively.

  15. High energy density capacitors using nano-structure multilayer technology

    Energy Technology Data Exchange (ETDEWEB)

    Barbee, T.W. Jr.; Johnson, G.W.; O`Brien, D.W.

    1992-08-01

    Today, many pulse power and industrial applications are limited by capacitor performance. While incremental improvements are anticipated from existing capacitor technologies, significant advances are needed in energy density to enable these applications for both the military and for American economic competitiveness. We propose a program to research and develop a novel technology for making high voltage, high energy density capacitors. Nano-structure multilayer technologies developed at LLNL may well provide a breakthrough in capacitor performance. Our controlled sputtering techniques are capable of laying down extraordinarily smooth sub-micron layers of dielectric and conductor materials. With this technology, high voltage capacitors with an order of magnitude improvement in energy density may be achievable. Well-understood dielectrics and new materials will be investigated for use with this technology. Capacitors developed by nano-structure multilayer technology are inherently solid state, exhibiting extraordinary mechanical and thermal properties. The conceptual design of a Notepad capacitor is discussed to illustrate capacitor and capacitor bank design and performance with this technology. We propose a two phase R&D program to address DNA`s capacitor needs for electro-thermal propulsion and similar pulse power programs. Phase 1 will prove the concept and further our understanding of dielectric materials and design tradeoffs with multilayers. Nano-structure multilayer capacitors will be developed and characterized. As our materials research and modeling prove successful, technology insertion in our capacitor designs will improve the possibility for dramatic performance improvements. In Phase 2, we will make Notepad capacitors, construct a capacitor bank and demonstrate its performance in a meaningful pulse power application. We will work with industrial partners to design full scale manufacturing and move this technology to industry for volume production.

  16. All-electron GW quasiparticle band structures of group 14 nitride compounds

    International Nuclear Information System (INIS)

    We have investigated the group 14 nitrides (M3N4) in the spinel phase (?-M3N4 with M = C, Si, Ge, and Sn) and ? phase (?-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the ? point have been found for spinel-type nitrides ?-M3N4 with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps

  17. Band parameters of phosphorene

    DEFF Research Database (Denmark)

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

    2015-01-01

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

  18. Band parameters of phosphorene

    Science.gov (United States)

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

    2015-09-01

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

  19. Quasiparticle excitations in valence-fluctuation materials: effects of band structure and crystal fields

    International Nuclear Information System (INIS)

    Evidence is now quite strong that the elementary hybridization model is the correct way to understand the lattice-coherent Fermi liquid regime at very low temperatures. Many-body theory leads to significant renormalizations of the input parameters, and many of the band-theoretic channels for hybridization are suppressed by the combined effects of Hund's-rule coupling, crystal-field splitting, and the f-f Coulomb repulsion U. Some exploratory calculations based on this picture are described, and some inferences are drawn about the band structures of several heavy-fermion materials. These inferences can and should be tested by suitably modified band-theoretic calculations. We find evidence for a significant Baber-scattering contribution in the very-low-temperature resistivity. A new mechanism is proposed for crossover from the coherent Fermi-liquid regime to the incoherent dense-Kondo regime. 28 refs

  20. Effect of Symmetry Breaking on Electronic Band Structure: Gap Opening at the High Symmetry Points

    Directory of Open Access Journals (Sweden)

    Guillaume Vasseur

    2013-12-01

    Full Text Available Some characteristic features of band structures, like the band degeneracy at high symmetry points or the existence of energy gaps, usually reflect the symmetry of the crystal or, more precisely, the symmetry of the wave vector group at the relevant points of the Brillouin zone. In this paper, we will illustrate this property by considering two-dimensional (2D-hexagonal lattices characterized by a possible two-fold degenerate band at the K points with a linear dispersion (Dirac points. By combining scanning tunneling spectroscopy and angle-resolved photoemission, we study the electronic properties of a similar system: the Ag/Cu(111 interface reconstruction characterized by a hexagonal superlattice, and we show that the gap opening at the K points of the Brillouin zone of the reconstructed cell is due to the symmetry breaking of the wave vector group.

  1. On the Tripropellant Rod-shaped Structure ofthe Band Gap of One-dimensional Phononic Crystals

    Directory of Open Access Journals (Sweden)

    QIU Xue-yun

    2013-03-01

    Full Text Available In this paper, the lumped mass method is employed to computerize the band gap property and comparison with the one-dimensional and two-component structure is made. It is showed in the research that the one-dimensional and three-component phononic crystal is efficient in broadening the frequency range of band gaps and reducing the start stopping frequency. Before and after inserting NBR into two-component crystal (Aluminum/plastics, guaranteeing lattice constant SymbolaA@ of two models is 0.3 m and free degree is 300. The band 1 gap starting frequency 463.7 Hz and stopping frequency 2 108.1Hz can be reduced by three-component (Aluminum / NBR / plastic material phononic crystal when composition ratio is one. When three-component phononic crystal lattice constant SymbolaA@ increases from 0.03 m to 0.42 m, the band 1 starting frequency reduces from 18 943 Hz to 1 353.1 Hz and stopping frequency reduces from 37 799 Hz to 2 699.9 Hz. When lattice constant is 0.3 m, the length of Aluminum is fixed value 0.15 m, the total length of NBR and plastics is fixed value 0.15 m and increasing NBR length from 0 m to 0.15 m, the band 1 starting frequency reduces from 2 359.8 Hz to 1 664.7 Hz and stopping frequency reduces from 5 888.0 Hz to 4 065.3 Hz. Meanwhile, there is a peak of 3 043.6 Hz in low frequency zone of the variation of the band 1 gaps, and this is of positive significance for broadening the band property of one-dimensional phononic crystal.

  2. Structure and Mixing Characterization of Variable Density Transverse Jet Flows

    Science.gov (United States)

    Gevorkyan, Levon

    This dissertation describes an experimental study of the structural and mixing characteristics of transverse jets, or jets in crossfiow (JICF). Hot-wire anemometry, stereo particle image velocimetry (PIV), and acetone planar laser-induced fiuorescence (PLIF) measurements were utilized to illuminate and quantify the wind-ward (upstream) jet shear layer instability characteristics and their relationship to the velocity field evolution, as well as the effect of the overall velocity field on the scalar field distribution and resulting mixing characteristics. Transverse jets of various jet-to-crossfiow momentum flux ratios in the range 41 ? J ? 2, and jet-to-crossfiow density ratios in the range 1.00 ? S ? 0.35, were generated using mixtures of helium and nitrogen in the jet fluid. Jets were injected from one of three different injectors explored: a convergent nozzle with circular geometry which was mounted flush with the wind tunnel floor, another convergent nozzle with circular geometry whose exit plane lies above the crossfiow boundary layer, and a flush-mounted straight pipe injector with a circular orifice. Jet Reynolds number was kept constant for the majority of the mixing and structural exploration experiments at Rej = 1900, except when the effect of Reynolds number on cross-sectional jet structure was explored. Previous hot-wire based measurements at UCLA suggest that the upstream jet shear layer transitions from convective instability to absolute instability, giving rise to self-excited nonlinear states, as either the momentum flux ratio is lowered below J ?10, or the density ratio is lowered below S ? 0.45 for the JICF injected from the flush nozzle injector. A similar transition to absolute instability when lowering momentum flux ratio was found in this work for the flush-mounted pipe injector. Cross-sectional PLIF measurements in the present studies suggested clear correspondence between the formation of a symmetric counter-rotating vortex pair (CVP) and the generation of strong upstream shear layer instability. In contrast, weak, convectively unstable upstream shear layers corresponded with asymmetries in the jet cross-sectional shape and/or lack of a CVP structure. While momentum flux ratio J and density ratio S most significantly determined the strength of the instabilities and CVP structures, an additional dependence on jet Reynolds number for CVP formation was found, with significant increases in jet Reynolds number resulting in enhanced symmetry and CVP generation. The mixing characteristics of Rej = 1900 jets of various J, S, and injector type were explored in detail in the present studies using jet centerplane and cross-sectional PLIF measurements. Various mixing metrics such as the jet fluid centerline concentration decay, Unmixedness, and Probability Density Function (PDF) were applied systematically using a novel method for comparing jets with different mass flux characteristics. It was found that when comparing mixing metrics along the jet trajectory, strengthening the upstream shear layer instability by reducing J, and achieving absolutely unstable conditions, enhanced overall mixing. Reducing density ratio S for larger J values, which under equidensity (S = 1.00) conditions would create a convectively unstable shear layer, was also observed to enhance mixing. On the other hand, reducing S for low J conditions, which are known to produce absolutely unstable upstream shear layers even for equidensity cases, was actually observed to reduce mixing, a result attributed to a reduction in crossfiow fluid entrainment into shear layer vortex cores as jet density was reduced. Comparing injectors, the flush-mounted pipe was generally the best mixer, whereas the worst mixer was the nozzle that was elevated above the crossfiow boundary layer due to upstream shear layer co-flow generated by the elevated nozzle contour; this co-flow was observed here and in prior studies to stabilize the shear layer. The effect of the evolution of the velocity and vorticity fields on the scalar concentration field was

  3. The energy band structures of the warm dense plasmas with micro-structures inherited from original carbon nanotubes

    Science.gov (United States)

    Dong, Q.-L.; Yang, J.; Jiang, Z.-T.; Sheng, Z.-M.; Zhang, J.

    2013-11-01

    The energy band structures of the warm dense plasmas with micro-structures inherited from single-walled carbon nanotubes are studied in detail by using the symmetry-adapted tight-binding model with the electron-ion core Coulomb interactions as the plasma effects. It is found that both the symmetry and the degeneracy of the calculated bands normal for the solid micro-structured targets may be destroyed by the electron-ion core Coulomb interactions. Moreover, the calculated Fermi levels of the micro-structured warm dense plasmas are about 1 eV higher than those of the original carbon nanotubes, while the transition energies of the warm dense plasmas are almost always smaller than those for the original carbon nanotubes.

  4. The energy band structures of the warm dense plasmas with micro-structures inherited from original carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Dong Q.-L.

    2013-11-01

    Full Text Available The energy band structures of the warm dense plasmas with micro-structures inherited from single-walled carbon nanotubes are studied in detail by using the symmetry-adapted tight-binding model with the electron-ion core Coulomb interactions as the plasma effects. It is found that both the symmetry and the degeneracy of the calculated bands normal for the solid micro-structured targets may be destroyed by the electron-ion core Coulomb interactions. Moreover, the calculated Fermi levels of the micro-structured warm dense plasmas are about 1 eV higher than those of the original carbon nanotubes, while the transition energies of the warm dense plasmas are almost always smaller than those for the original carbon nanotubes.

  5. Experimental Studies Of W-band Accelerator Structures At High Field

    CERN Document Server

    Hill, M E

    2001-01-01

    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 electromagneti...

  6. Low frequency phononic band structures in two-dimensional arc-shaped phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Zhenlong, E-mail: zhenlongxu1000@163.com [Faculty of Electro Mechanical Engineering, Guangdong University of Technology, Guangzhou, 510006 (China); Meizhouwan Vocational Technology College, Putian, 351254 (China); Wu, Fugen [Department of Experiment Education, Guangdong University of Technology, Guangzhou, 510006 (China); Guo, Zhongning [Faculty of Electro Mechanical Engineering, Guangdong University of Technology, Guangzhou, 510006 (China)

    2012-07-02

    The low frequency phononic band structures of two-dimensional arc-shaped phononic crystals (APCs) were studied by the transfer matrix method in cylindrical coordinates. The results showed the first phononic band gaps (PBGs) of APCs from zero Hz with low modes. Locally resonant (LR) gaps were obtained with higher-order rotation symmetry, due to LR frequencies corresponding to the speeds of acoustic waves in the materials. These properties can be efficiently used in a structure for low frequencies that are forbidden, or in a device that permits a narrow window of frequencies. -- Highlights: ? We report a new class of quasi-periodic hetero-structures, arc-shaped phononic crystals (APCs). ? The results show the first PBGs start with zero Hz with low modes. ? Locally resonant (LR) gaps were obtained with higher-order rotation symmetry, due to LR frequencies corresponding to the speeds of acoustic waves in the materials.

  7. Method of projection operators for photonic band structures with perfectly conducting elements

    Science.gov (United States)

    Suzuki, Toshio; Yu, Paul K. L.

    1998-01-01

    We introduce the method of projection operators based on plane-wave expansion to compute photonic band structures in periodic media containing perfectly conducting elements. Eigenfunctions of a unit configuration potential generate suitable projection operators in the form of a set of eigenvectors in the Fourier domain. By simply applying a projection operator onto a proper subspace, a quadratic or cubic eigensystem for finitely conducting media can be transformed into an ordinary symmetric eigensystem in the limit of perfect conductors. The procedure is equivalent to finding solutions of wave equations under the condition that the electromagnetic fields are entirely zero inside periodic perfect conductors. The methodology developed here, in fact, can be viewed as a generalization of the conventional metal waveguide or cavity theory. The method is numerically handy, fast, and readily extendible to general metallodielectric photonic crystals. As examples, we present photonic band structures in two-dimensional metal and metallodielectric cylinder structures.

  8. The structure of an active acoustic metamaterial with tunable effective density

    Energy Technology Data Exchange (ETDEWEB)

    Baz, A [Mechanical Engineering Department, University of Maryland, College Park, MD (United States)], E-mail: baz@umd.edu

    2009-12-15

    A new class of one-dimensional active acoustic metamaterials (AAMMs) with programmable effective densities is presented. The proposed AAMM is capable of producing densities that are orders of magnitudes lower or higher than the ambient fluid. Such characteristics are achieved by using an array of fluid cavities separated by piezoelectric diaphragms that are controlled to generate constant densities over wide frequency bands. The piezodiaphragms are augmented with passive electrical components to broaden the operating frequency bandwidth and enable densities higher than the fluid medium to be generated. The use of these components is shown to be essential to maintain the closed-loop compliance of the piezodiaphragm away from the zone of elastic instabilities. The values of the passive components are selected on a rational basis in order to ensure a balance between the frequency bandwidth and control voltage. With this unique structure of the AAMM, physically realizable acoustic cloaks can be implemented and objects treated with these active metamaterials can become acoustically invisible.

  9. The structure of an active acoustic metamaterial with tunable effective density

    International Nuclear Information System (INIS)

    A new class of one-dimensional active acoustic metamaterials (AAMMs) with programmable effective densities is presented. The proposed AAMM is capable of producing densities that are orders of magnitudes lower or higher than the ambient fluid. Such characteristics are achieved by using an array of fluid cavities separated by piezoelectric diaphragms that are controlled to generate constant densities over wide frequency bands. The piezodiaphragms are augmented with passive electrical components to broaden the operating frequency bandwidth and enable densities higher than the fluid medium to be generated. The use of these components is shown to be essential to maintain the closed-loop compliance of the piezodiaphragm away from the zone of elastic instabilities. The values of the passive components are selected on a rational basis in order to ensure a balance between the frequency bandwidth and control voltage. With this unique structure of the AAMM, physically realizable acoustic cloaks can be implemented and objects treated with these active metamaterials can become acoustically invisible.

  10. Band gap structures in underwater screens of periodically spaced porous plates.

    Science.gov (United States)

    Trabelsi, W; Franklin, H; Tinel, A; Derible, S

    2014-04-01

    Acoustic properties of different periodic structures composed of alternating fluid and fluid-saturated porous layers obeying Biot's theory are investigated. At first, the network of modes and the transmission coefficients of finite structures of six plates are studied in the frequency-angle of incidence plane. It is shown that the network of modes concentrates in localized domains of the plane where the transmission coefficients will take the greatest values. With this minimum of six plates, the structures exhibit the main features as for structures containing more plates, especially those with an infinite number of plates. Then, considering infinite structures the band gap calculations are led using the Bloch-Floquet theorem. The evanescent and propagative zones in the frequency-angle of incidence plane are determined. What is proposed here is a class of underwater porous screens that exhibits band gaps extending over great angular domains and enlarging in the frequency domain when the pores at the interfaces of the porous plates are sealed. The effect of porosity on the band gaps is also investigated. PMID:24485746

  11. Theoretical study of the structural stability for fcc-CHx phases using density functional theory

    Directory of Open Access Journals (Sweden)

    M Dadsetani

    2011-09-01

    Full Text Available Recently, a new carbon modification, namly n-diamond, have been reported, whose structure is still a matter of debate. It is important to note that the synthesis of n-diamond was carried out in the presence of hydrogen or methan. In this work we evaluate the structural stability of five fcc-CHx phases by means of first-principle calculation. The total energy is obtained as a function of the isotropic, tetragonal and rhombohedral deformations for the bulk structures. First, we analyze the C2H (cuprite, CH (zincblende, CH (rocksalt and CH2 (fluorite structures.It is found that the four systems show a minimum in the total energy for the isotropic and rhombohedral deformations, but are unstable against tetragonal deformation. In the second part, we explore the structural stability of CH2 in the pyrite structure. We find that CH2 (pyrite with the hydrogen atoms defined by the internal parameter u=0.35 and a lattice parameter of 3.766 is elastically stable, providing a possible explanation for the experimental observation of fcc-carbon in materials prepared in the presence of hydrogen or methan. In final, we calculate density of states, band structure and EELS spectrum of CH2 (pyrite and compare them with n-diamond.

  12. Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

    International Nuclear Information System (INIS)

    Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH3BH3) and metal amidoboranes (MAB, MNH2BH3), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  13. Nonlinear Density Fluctuation Field Theory for Large Scale Structure

    CERN Document Server

    Zhang, Yang

    2008-01-01

    We develop the effective field theory of density fluctuations for a Newtonian self-gravitating N-body system in quasi-equilibrium, apply it to a homogeneous universe with small density fluctuations. Keeping the density fluctuation up to the second order, we obtain the nonlinear field equation of the 2-pt correlation \\xi(r), which contains the 3-pt correlation and formal ultra-violet divergences. By the Groth-Peebles hierarchical ansatz and the mass renormalization, the equation becomes closed with two new terms beyond the Gaussian approximation, and their coefficients are taken as parameters. The analytic solution is obtained in terms of the hypergeometric functions, which is checked numerically. With one single set of fixed two parameters, the correlation $\\xi(r)$ and the corresponding power spectrum P(k) match simultaneously the results from all the major surveys, such as APM, SDSS, 2dfGRS, and REFLEX. The model gives a unifying understanding of several seemingly unrelated features of large scale structure ...

  14. Finding and characterising WHIM structures using the luminosity density method

    CERN Document Server

    Nevalainen, J; Tempel, E; Branchini, E; Roncarelli, M; Giocoli, C; Heinamaki, P; Saar, E; Bonamente, M; Einasto, M; Finoguenov, A; Kaastra, J; Lindfors, E; Nurmi, P; Ueda, Y

    2014-01-01

    We have developed a new method to approach the missing baryons problem. We assume that the missing baryons reside in a form of Warm Hot Intergalactic Medium, i.e. the WHIM. Our method consists of (a) detecting the coherent large scale structure in the spatial distribution of galaxies that traces the Cosmic Web and that in hydrodynamical simulations is associated to the WHIM, (b) map its luminosity into a galaxy luminosity density field, (c) use numerical simulations to relate the luminosity density to the density of the WHIM, (d) apply this relation to real data to trace the WHIM using the observed galaxy luminosities in the Sloan Digital Sky Survey and 2dF redshift surveys. In our application we find evidence for the WHIM along the line of sight to the Sculptor Wall, at redshifts consistent with the recently reported X-ray absorption line detections. Our indirect WHIM detection technique complements the standard method based on the detection of characteristic X-ray absorption lines, showing that the galaxy l...

  15. Density structure of the Horsehead nebula photo-dissociation region

    CERN Document Server

    Habart, E; Walmsley, C M; Teyssier, D; Pety, J

    2005-01-01

    We present high angular resolution images of the H$_2$ 1-0 S(1) line emission obtained with the Son of ISAAC (SOFI) at the New Technology Telescope (NTT) of the Horsehead nebula. These observations are analysed in combination with H$\\alpha$ line emission, aromatic dust, CO and dust continuum emissions. The Horsehead nebula illuminated by the O9.5V star $\\sigma$ Ori ($\\chi \\sim$ 60) presents a typical photodissociation region (PDR) viewed nearly edge-on and offers an ideal opportunity to study the gas density structure of a PDR. The H$_2$ fluorescent emission observations reveal extremely sharp and bright filaments associated with the illuminated edge of the nebula which spatially coincides with the aromatic dust emission. Analysis of the H$_2$ fluorescent emission, sensitive to both the far-UV radiation field and the gas density, in conjunction with the aromatic dust and H$\\alpha$ line emission, brings new constraints on the illumination conditions and the gas density in the outer PDR region. Furthermore, com...

  16. Omnidirectional photonic band gap enlarged by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Haifeng [College of Electronic and Information Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Nanjing Artillery Academy, Nanjing 211132 (China); Liu Shaobin [College of Electronic and Information Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); State Key Laboratory of Millimeter Waves of Southeast University, Nanjing Jiangsu 210096 (China); Kong Xiangkun; Bian Borui; Dai Yi [College of Electronic and Information Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China)

    2012-11-15

    In this paper, an omnidirectional photonic band gap realized by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure, which is composed of homogeneous unmagnetized plasma and two kinds of isotropic dielectric, is theoretically studied by the transfer matrix method. It has been shown that such an omnidirectional photonic band gap originates from Bragg gap in contrast to zero-n gap or single negative (negative permittivity or negative permeability) gap, and it is insensitive to the incidence angle and the polarization of electromagnetic wave. From the numerical results, the frequency range and central frequency of omnidirectional photonic band gap can be tuned by the thickness and density of the plasma but cease to change with increasing Fibonacci order. The bandwidth of omnidirectional photonic band gap can be notably enlarged. Moreover, the plasma collision frequency has no effect on the bandwidth of omnidirectional photonic band gap. It is shown that such new structure Fibonacci quasiperiodic one-dimensional ternary plasma photonic crystals have a superior feature in the enhancement of frequency range of omnidirectional photonic band gap compared with the conventional ternary and conventional Fibonacci quasiperiodic ternary plasma photonic crystals.

  17. Omnidirectional photonic band gap enlarged by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure

    International Nuclear Information System (INIS)

    In this paper, an omnidirectional photonic band gap realized by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure, which is composed of homogeneous unmagnetized plasma and two kinds of isotropic dielectric, is theoretically studied by the transfer matrix method. It has been shown that such an omnidirectional photonic band gap originates from Bragg gap in contrast to zero-n gap or single negative (negative permittivity or negative permeability) gap, and it is insensitive to the incidence angle and the polarization of electromagnetic wave. From the numerical results, the frequency range and central frequency of omnidirectional photonic band gap can be tuned by the thickness and density of the plasma but cease to change with increasing Fibonacci order. The bandwidth of omnidirectional photonic band gap can be notably enlarged. Moreover, the plasma collision frequency has no effect on the bandwidth of omnidirectional photonic band gap. It is shown that such new structure Fibonacci quasiperiodic one-dimensional ternary plasma photonic crystals have a superior feature in the enhancement of frequency range of omnidirectional photonic band gap compared with the conventional ternary and conventional Fibonacci quasiperiodic ternary plasma photonic crystals.

  18. Density of mixed alkali borate glasses: A structural analysis

    International Nuclear Information System (INIS)

    Density of mixed alkali borate glasses has been correlated with the glass structure. It is assumed that in such glasses each alkali oxide associates with a proportional quantity of B2O3. The number of BO3 and BO4 units related to each type of alkali oxide depends on the total concentration of alkali oxide. It is concluded that in mixed alkali borate glasses the volumes of structural units related to an alkali ion are the same as in the corresponding binary alkali borate glass. This reveals that each type of alkali oxide forms its own borate matrix and behaves as if not affected with the presence of the other alkali oxide. Similar conclusions are valid for borate glasses with three types of alkali oxide

  19. Density of mixed alkali borate glasses: A structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Doweidar, H. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt)]. E-mail: hdoweidar@mans.edu.eg; El-Damrawi, G.M. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt); Moustafa, Y.M. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt); Ramadan, R.M. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt)

    2005-05-15

    Density of mixed alkali borate glasses has been correlated with the glass structure. It is assumed that in such glasses each alkali oxide associates with a proportional quantity of B{sub 2}O{sub 3}. The number of BO{sub 3} and BO{sub 4} units related to each type of alkali oxide depends on the total concentration of alkali oxide. It is concluded that in mixed alkali borate glasses the volumes of structural units related to an alkali ion are the same as in the corresponding binary alkali borate glass. This reveals that each type of alkali oxide forms its own borate matrix and behaves as if not affected with the presence of the other alkali oxide. Similar conclusions are valid for borate glasses with three types of alkali oxide.

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

    International Nuclear Information System (INIS)

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

  1. Vibrational Features of Water at the Low-Density/High-Density Liquid Structural Transformations

    CERN Document Server

    Khusnutdinoff, Ramil M

    2011-01-01

    A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \\approx 2\\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \\textbf{357}, 1677 (2011)]. It was found that the transformations are related with the principal structural changes within the first two coordination shells as well as the deformation of the hydrogen-bond network. In this work we study in details the influence of these structural transformations on the vibrational molecular dynamics of water by means of molecular dynamics simulations on the basis of the model Amoeba potential ($T=290$~K, $p=1.0 \\div 10\\;000$~Atm). The equation of state and the isothermal compressibility are found for the considered ($p$,$T$)-range. The vibrational density of states extracted for $THz$-frequency range manifests the two distinct modes, where the high-frequency mode is independent on pressure whereas the low-frequency one has the strong, non-monotonic pressure-depend...

  2. Thermal condensate structure and cosmological energy density of the Universe

    CERN Document Server

    Capolupo, Antonio; Vitiello, Giuseppe

    2016-01-01

    The aim of this paper is the study of thermal vacuum condensate for scalar and fermion fields. We analyze the thermal states at the temperature of the cosmic microwave background (CMB) and we show that the vacuum expectation value of the energy momentum tensor density of photon fields reproduces the energy density and pressure of the CMB. We perform the computations in the formal framework of the thermo field dynamics. We also consider the case of neutrinos and thermal states at the temperature of the neutrino cosmic background. Consistency with the estimated lower bound of the sum of the active neutrino masses is verified. In the boson sector, non trivial contribution to the energy of the universe is given by particles of masses of the order of $10^{-4}eV$ compatible with the ones of the axion-like particles. The fractal self-similar structure of the thermal radiation is also discussed and related to the coherent structure of the thermal vacuum.

  3. The Subsurface Structure and Density of Cometary Nuclei

    Science.gov (United States)

    Lamy, P. L.; Herique, A.; Toth, I.

    2015-05-01

    Little is known about the internal structure and density of cometary nuclei. Indirect evidences available so far are not compelling and these questions essentially remain a matter of speculation. It is therefore important to fully exploit the potential sources of information and this is particularly the case of radar observations which have the capability to probe the first few meters of cometary nuclei when they come sufficiently close to Earth. We review the available results and find that proper data are available for eight nuclei yielding their geometric radar albedo and the dielectric permittivity of their subsurface assuming that the scattering of the radar beam is predominantly specular. The range of permittivity is quite broad, extending from 1.7 to 3.1 although a more realistic interval is probably 2 to 3.1 implying pronounced diversity in the subsurface properties of cometary nuclei. A novel interpretation of these results is performed based on the calculation of the dielectric permittivity of various samples of three-phase mixtures of ice, dust and vacuum using two mixing formulas and on the introduction of ternary diagrams where the three axes correspond to the volumetric fraction of the three phases. The derived values of the permittivity supplemented by a general constraint on the dust-to-ice mass ratio define restricted regions in the ternary diagrams broadly imposing that the ice fraction lies in the range 0.1 to 0.2, the dust fraction in the range 0.2 to 0.5, and the porosity in the range 35 % to 75 %. The density of the subsurface of the considered eight nuclei is only constrained to the broad range 500 to 2000 kg m-3 due to the poorly known density of the dust phase. However, the results unambiguously reveal considerable variation among cometary nuclei of the structure and properties of their subsurface layers.

  4. Effect of the change in ellipticity of the elliptic elements on band structure for 2D photonic crystal waveguide

    Directory of Open Access Journals (Sweden)

    S. H. Zahraei

    2014-04-01

    Full Text Available In this paper, using plane ware expansion method the polarization-dependent band structures are investigated in two dimensional photonic crystal waveguide with a square lattice composed of GaAs elliptic elements in air background. Then, the changes of the band structure with changing ellipticity of the elliptic elements are discussed. It is observed that by increasing the ellipticity of elements the size of the photonic band gap and the guiding eigen frequency will increase

  5. Effect of the change in ellipticity of the elliptic elements on band structure for 2D photonic crystal waveguide

    OpenAIRE

    S. H. Zahraei; Gharaati, A.

    2014-01-01

    In this paper, using plane ware expansion method the polarization-dependent band structures are investigated in two dimensional photonic crystal waveguide with a square lattice composed of GaAs elliptic elements in air background. Then, the changes of the band structure with changing ellipticity of the elliptic elements are discussed. It is observed that by increasing the ellipticity of elements the size of the photonic band gap and the guiding eigen frequency will increase

  6. Design of C-band 50 MW klystron with traveling wave output structure

    International Nuclear Information System (INIS)

    This paper presents the simulation study of a C-band 50 MW klystron with disc-loaded waveguide traveling wave output structure. The electron gun with a perveance of 1.53 ?P is designed. The gun has a voltage gradient lower than 22.1 kV/mm and a cathode load current lower than 6.3 A/cm2. The beam focusing system is a space-charge balanced flow type with solenoid magnet structure and the focusing beam trajectories have a good laminar condition. A single gap cavity is adopted instead of the traveling wave output structure in the initial beam-wave interaction simulation to decide the parameters of the cavities except the output structure. A C-band disc-loaded waveguide output structure working at ?/2 mode is designed and the dispersion and interaction impedance of the structure are determined by the CST code. The beam-wave interaction system with disc-loaded waveguide output structure is simulated by a three-dimensional PIC code. More than 50 MW output power is obtained. The efficiency is more than 45% and the saturate gain is more than 50 dB. The voltage gradient of the disc-loaded waveguide output structure is 30 percent less than that of the single gap cavity and there is an increase of 4% in efficiency above that of the single gap cavity. (authors)

  7. Medium- and high-spin band structure of the chiral-candidate nucleus 134Pr

    International Nuclear Information System (INIS)

    Medium- and high-spin states of 134Pr were populated using the 116Cd(23Na,5n) reaction and studied with the GAMMASPHERE spectrometer. Several new bands have been found in this nucleus, one of them being linked to the previously observed chiral-candidate twin-band structure. The ground state of 134Pr could be determined through establishing a level structure that connects the two previously known long-lived isomeric states. Unambiguous spin-parity assignments for the excited states could be performed based on the known 2- spin-parity of the ground state combined with the present experimental data. Intrinsic single-particle configurations have been assigned to the newly observed bands on the basis of the measured B(M1)/B(E2) ratios, alignments, band-crossing frequencies, bandhead spins, the observed single-particle configurations in the neighboring nuclei, and taking into account the predictions of total Routhian surface and tilted-axis cranking calculations.

  8. IMPLICATIONS OF RELATIVISTIC CONFIGURATIONS AND BAND STRUCTURES IN THE PHYSICS OF BIO-MOLECULES AND SOLIDS

    DEFF Research Database (Denmark)

    Islam, M. Fhokrul; Bohr, Henrik

    2008-01-01

    Beyond the second row of elements in the Mendeleev periodic table, the consideration of the relativistic effect is important in determining proper configurations of atoms and ions, in many cases. Many important quantities of interest in determining physical and chemical properties of matter, such as the effective charge, root mean square radii, and higher moments of radii used in many calculations, e.g. in the determinations of legend stabilization bond energies depend on whether the treatment is relativistic or not. In general, these quantities for a given l-orbital having two different j-values, e.g. d(3/2) and d(5/2), differ from each other, hence, making it necessary to treat them as separate orbitals. This also necessitates characterizing bands with their j-values in many instants and not l-values, particularly for "d" and f-orbitals. For example, in Au, 5d(3/2) and 5d(5/2) are to be dealt with as two distinct bands. The observed enhancement of laser induced field emission in W, which is not understood in terms of non-relativistic band-structures, can be explained in terms of the expected relativistic band structure. Spin-orbit coupling, which is the manifestation of the relativistic effect, is a prime factor in facilitating intersystem crossing in bio-molecules.

  9. Interacting quasi-band model for electronic states in compound semiconductor alloys: Zincblende structure

    Science.gov (United States)

    Shinozuka, Yuzo; Oda, Masato

    2015-09-01

    The interacting quasi-band model proposed for electronic states in simple alloys is extended for compound semiconductor alloys with general lattice structures containing several atoms per unit cell. Using a tight-binding model, a variational electronic wave function for quasi-Bloch states yields a non-Hermitian Hamiltonian matrix characterized by matrix elements of constituent crystals and concentration of constituents. Solving secular equations for each k-state yields the alloys energy spectrum for any type of randomness and arbitrary concentration. The theory is used to address III-V (II-VI) alloys with a zincblende lattice with crystal band structures well represented by the sp3s* model. Using the resulting 15 15 matrix, the concentration dependence of valence and conduction bands is calculated in a unified scheme for typical alloys: Al1-xGaxAs, GaAs1-xPx, and GaSb1-xPx. Results agree well with experiments and are discussed with respect to the concentration dependence, direct-indirect gap transition, and band-gap-bowing origin.

  10. Novel measurements of refractive index, density and mid-infrared integrated band strengths for solid O2, N2O and NO2 : N2O4 mixtures

    Science.gov (United States)

    Fulvio, D.; Sivaraman, B.; Baratta, G. A.; Palumbo, M. E.; Mason, N. J.

    2009-06-01

    We present novel measurements of the refractive index, density and integrated band strengths of mid-infrared features of solid N2O at 16 K and of NO2 and N2O4 in two frozen NO2:N2O4 mixtures deposited at 16 and 60 K. The refractive index and density measurements were performed also for frozen O2 deposited at 16 K. In this case, the integrated band strength values could not be determined since O2 is a homonuclear molecule and therefore its fundamental mode is not infrared active. The solid samples were analysed by infrared spectroscopy in the 8000.800 cm -1 range. The sample thickness was measured by the interference curve obtained using a He-Ne laser operating at 543 nm. The refractive index at this laser wavelength was obtained, by numerical methods, from the measured amplitude of the interference curve. The density values were obtained using the Lorentz-Lorenz relation. Integrated band strength values were then obtained by a linear fit of the integrated band intensities plotted versus column density values. The astrophysical relevance of these novel measurements is briefly discussed.

  11. Two-dimensional microwave band-gap structures of different dielectric materials

    Indian Academy of Sciences (India)

    E D V Nagesh; G Santosh Babu; V Subramanian; V Sivasubramanian; V R K Murthy

    2005-12-01

    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 selected geometries are square and triangular and the materials chosen are PTFE ($\\varepsilon = 2.1$), PVC ($\\varepsilon = 2.38$) and glass ($\\varepsilon = 5.5$). Using the plane-wave expansion method, proper lattice spacing is selected for each structure and material. The observed experimental results are analyzed with the help of the theoretical prediction.

  12. Design of Novel UWB Band-pass Filter with Single Notched Band Based on the Micro-strip Line and CPW Hybrid Structure

    OpenAIRE

    Cheng-yuan Liu; Tao Jiang; Su, C

    2013-01-01

    In this study, a novel Ultra-wideband (UWB) bandpass filter with single notched band based Microstrip line and Coplanar Waveguide (CPW) Hybrid Structure is presented which can effectively restrain the electromagnetic interference between systems, to ensure immunity of the system. The proposed filter is based on microstrip-fed CPW resonant structure, among which, two identical structure microstrip feeder and open-ended coplanar waveguide are located in the upper and lower layers of the dielect...

  13. Low-lying positive-parity band structure in 150Nd

    International Nuclear Information System (INIS)

    The stable N = 90 isotones 150Nd, 152Sm, and 154Gd lie in a region of rapid shape change and can be expected for displaying complex collective structure. Although the level structure of 152Sm and 154Gd were studied quite extensively in the recent past, the knowledge of the low-lying level structure of 150Nd is found to be surprisingly poor. The results from our previous investigations for the negative-parity states in 150Nd are suggestive of the enhanced B(E1) strengths (of ms order) for the transitions decaying from the K? = 01- to the K? = 01+ band. Also, a complex coupling between the members of the K? = 21- and the K? = 21+ bands was observed. The present report highlights the new results related to the positive-parity band structure of 150Nd, obtained from a series of ?-ray spectroscopic experiments involving measurements of excitation functions, angular distributions, and ?-? coincidences using the (n,n? ?) reaction

  14. Density driven structural transformations in amorphous semiconductor clathrates

    Energy Technology Data Exchange (ETDEWEB)

    Tulk, Christopher A [ORNL; dos Santos, Antonio M. [Oak Ridge National Laboratory (ORNL); Neuefeind, Joerg C [ORNL; Molaison, Jamie J [ORNL; Sales, Brian C [ORNL; Honkimaeki, Veijo [ESRF

    2015-01-01

    The pressure induced crystalline collapse at 14.7 GPa and polyamorphic structures of the semiconductor clathrate Sr8Ga16Ge30 are reported up to 35 GPa. In-situ total scattering measurements under pressure allow the direct microscopic inspection of the mechanisms associated with pressure induced amorphization in these systems, as well as the structure of the recovered phase. It is observed that, between 14.7 and 35 GPa the second peak in the structure factor function gradually disappears. Analysis of the radial distribution function extracted from those data indicate that this feature is associated with gradual cage collapse and breakdown of the tetrahedral structure with the consequent systematic lengthening of the nearest-neighbor framework bonds. This suggests an overall local coordination change to an even higher density amorphous form. Upon recovery from high pressure, the sample remains amorphous, and while there is some indication of the guest-host cage reforming, it doesn't seem that the tetrahedral coordination is recovered. As such, the compresion-decompression process in this systems gives rise to three distict amorphous forms.

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

    International Nuclear Information System (INIS)

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

  16. Photonic band structure of one-dimensional metal/dielectric structures calculated by the plane-wave expansion method

    Science.gov (United States)

    Zong, YiXin; Xia, JianBai

    2015-07-01

    The plane-wave expansion (PWE) method is employed to calculate the photonic band structures of metal/dielectric (M/D) periodic systems. We consider a one-dimensional (1D)M/D superlattice with ametal layer characterized by a frequency-dependent dielectric function. To calculate the photonic band of such a system, we propose a new method and thus avoid solving the nonlinear eigenvalue equations. We obtained the frequency dispersions and the energy distributions of eigen-modes of 1D superlattices. This general method is applicable to calculate the photonic band of a broad class of physical systems, e.g. 2D and 3D M/D photonic crystals. For comparison, we present a simple introduction of the finite-difference (FD) method to calculate the same system, and the agreement turns out to be good. But the FD method cannot be applied to the TM modes of the M/D superlattice.

  17. 8-band and 14-band kp modeling of electronic band structure and material gain in Ga(In)AsBi quantum wells grown on GaAs and InP substrates

    Science.gov (United States)

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

    2015-08-01

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

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

    International Nuclear Information System (INIS)

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

  19. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun

    2014-08-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  20. Analysis of the Band-Structure in (Ga, MnAs Epitaxial Layers by Optical Methods

    Directory of Open Access Journals (Sweden)

    O. Yastrubchak

    2012-03-01

    Full Text Available The ternary III-V semiconductor (Ga,MnAs has recently drawn a lot of attention as the model diluted ferromagnetic semiconductor, combining semiconducting properties with magnetism. (Ga,MnAs layers are usually gown by the low-temperature molecular-beam epitaxy (LT-MBE technique. Below a magnetic transition temperature, TC, substitutional Mn2+ ions are ferromagnetically ordered owing to interaction with spin-polarized holes. However, the character of electronic states near the Fermi energy and the electronic structure in ferromagnetic (Ga,MnAs are still a matter of controversy. The photoreflectance (PR spectroscopy was applied to study the band-structure evolution in (Ga,MnAs layers with increasing Mn content. We have investigated thick (800-700nm and 230-300nm (Ga,MnAs layers with Mn content in the wide range from 0.001% to 6% and, as a reference, undoped GaAs layer, grown by LT-MBE on semi-insulating (001 GaAs substrates. Our findings were interpreted in terms of the model, which assumes that the mobile holes residing in the valence band of ferromagnetic (Ga,MnAs and the Fermi level position determined by the concentration of valence-band holes. The ternary III-V semiconductor (Ga,MnAs has recently drawn a lot of attention as the model diluted ferromagnetic semiconductor, combining semiconducting properties with magnetism. (Ga,MnAs layers are usually gown by the low-temperature molecular-beam epitaxy (LT-MBE technique. Below a magnetic transition temperature, TC, substitutional Mn2+ ions are ferromagnetically ordered owing to interaction with spin-polarized holes. However, the character of electronic states near the Fermi energy and the electronic structure in ferromagnetic (Ga,MnAs are still a matter of controversy. The photoreflectance (PR spectroscopy was applied to study the band-structure evolution in (Ga,MnAs layers with increasing Mn content. We have investigated thick (800-700nm and 230-300nm (Ga,MnAs layers with Mn content in the wide range from 0.001% to 6% and, as a reference, undoped GaAs layer, grown by LT-MBE on semi-insulating (001 GaAs substrates. Our findings were interpreted in terms of the model, which assumes that the mobile holes residing in the valence band of ferromagnetic (Ga,MnAs and the Fermi level position determined by the concentration of valence-band holes. The ternary III-V semiconductor (Ga,MnAs has recently drawn a lot of attention as the model diluted ferromagnetic semiconductor, combining semiconducting properties with magnetism. (Ga,MnAs layers are usually gown by the low-temperature molecular-beam epitaxy (LT-MBE technique. Below a magnetic transition temperature, TC, substitutional Mn2+ ions are ferromagnetically ordered owing to interaction with spin-polarized holes. However, the character of electronic states near the Fermi energy and the electronic structure in ferromagnetic (Ga,MnAs are still a matter of controversy. The photoreflectance (PR spectroscopy was applied to study the band-structure evolution in (Ga,MnAs layers with increasing Mn content. We have investigated thick (800-700nm and 230-300nm (Ga,MnAs layers with Mn content in the wide range from 0.001% to 6% and, as a reference, undoped GaAs layer, grown by LT-MBE on semi-insulating (001 GaAs substrates. Our findings were interpreted in terms of the model, which assumes that the mobile holes residing in the valence band of ferromagnetic (Ga,MnAs and the Fermi level position determined by the concentration of valence-band holes.

  1. Synthesis, crystal and band structures, and properties of a new supramolecular complex (Hg2As)2(CdI4)

    International Nuclear Information System (INIS)

    A new quaternary supramolecular complex (Hg2As)2 (CdI4) (1) has been prepared by the solid-state reaction and structurally characterized by single crystal X-ray diffraction analysis. Compound 1 crystallizes in the space group P21 of the monoclinic system with two formula units in a cell: a=7.945(4), b=12.934(6), c=8.094(4) A, ?=116.898o(1), V=741.7(6) A3. The structure of 1 is characterized by a tridymite-like three-dimensional cationic framework, which is composed of mercury and arsenic atoms, with the channels being occupied by discrete CdI42- tetrahedral guest-anions. The optical properties were investigated in terms of the diffuse reflectance and Fourier transform infrared spectra. The electronic band structure along with density of states (DOS) calculated by DFT method indicates that the present compound is a semiconductor with a direct band gap, and that the optical absorption is mainly originated from the charge transitions from I-5p and As-4p to Cd-5s and Hg-6s states. - Graphical abstract: A new quaternary supramolecular complex (Hg2As)2(CdI4) (1) has been prepared by the solid-state reaction, and structurally characterized by single crystal X-ray diffraction analysis. The structure of 1 is characterized by a 3-D tridymite-like cationic framework with the channels being occupied by discrete CdI42- tetrahedral guest-anions

  2. Energy-band structure of NbC studied with angle-resolved photoelectron spectroscopy

    International Nuclear Information System (INIS)

    The (100) face of NbC/sub 0.83/ has been studied using angle-resolved photoelectron spectroscopy and synchrotron radiation as the excitation source. The experimental results are compared with the theoretical energy-band structure calculated for stoichiometric NbC using the linear augmented-plane-wave method. A good agreement between theory and experiment is found for the main structures in the experimental spectra. The origin of the experimental features that cannot be explained by the calculated energy bands is discussed in terms of surface and vacancy-induced effects. A resonant enhancement of the emission close to the Fermi energy at photon energies above the Nb 4p threshold is presented and discussed

  3. Review and prospects of magnonic crystals and devices with reprogrammable band structure.

    Science.gov (United States)

    Krawczyk, M; Grundler, D

    2014-03-26

    Research efforts addressing spin waves (magnons) in microand nanostructured ferromagnetic materials have increased tremendously in recent years. Corresponding experimental and theoretical work in magnonics faces significant challenges in that spinwave dispersion relations are highly anisotropic and different magnetic states might be realized via, for example, the magnetic field history. At the same time, these features offer novel opportunities for wave control in solids going beyond photonics and plasmonics. In this topical review we address materials with a periodic modulation of magnetic parameters that give rise to artificially tailored band structures and allow unprecedented control of spin waves. In particular, we discuss recent achievements and perspectives of reconfigurable magnonic devices for which band structures can be reprogrammed during operation. Such characteristics might be useful for multifunctional microwave and logic devices operating over a broad frequency regime on either the macroor nanoscale. PMID:24599025

  4. Band structure of topological insulators from noise measurements in tunnel junctions

    Science.gov (United States)

    Cascales, Juan Pedro; Martínez, Isidoro; Katmis, Ferhat; Chang, Cui-Zu; Guerrero, Rubén; Moodera, Jagadeesh S.; Aliev, Farkhad G.

    2015-12-01

    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/Al2O3/Co tunnel junctions with bottom TI electrodes of either Bi2Te3 or Bi2Se3. 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.

  5. Deformed configurations, band structures and spectroscopic properties of $N = 50$ Ge and Se nuclei

    Indian Academy of Sciences (India)

    S K Ghorui; C R Praharaj

    2014-04-01

    The deformed configurations and rotational band structures in $N=50$ Ge and Se nuclei are studied by deformed HartreeFock with quadrupole constraint and angular momentum projection. Apart from the `almost spherical HF solution, a well-deformed configuration occurs at low excitation. A deformed well-mixed $\\Omega = 1/2^+$ neutron orbit comes down in energy (from the shell above $N = 50$) to break the $N = 50$ spherical shell closure. A = 7? isomer is predicted in 84Se at fairly low excitation energy. At higher excitation energies (8 MeV), a deformed band with = 7/2+1/2? (based on $h_{11/2}$) neutron 1p1h excitation, for 82Ge and 84Se, is shown in our calculation. Our study gives insight into possible deformed structures at spherical shell closure.

  6. Effective band structure of Ru-doped BaFe2As2

    Science.gov (United States)

    Reticcioli, M.; Profeta, G.; Franchini, C.; Continenza, A.

    2016-02-01

    The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe2As2 superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.

  7. Optical properties and electronic band structure of Cu2ZnSnSe4kesterite semiconductor

    International Nuclear Information System (INIS)

    Optical properties of a kesterite-type semiconductor Cu2ZnSnSe4 have been studied by optical absorption, spectroscopic ellipsometry, and thermoreflectance measurements. Optical absorption measurements suggest that Cu2ZnSnSe4 is a direct-gap semiconductor having the band gap of ?1.02 eV at 300 K. The complex dielectric-function spectra, ? (E)=?1(E)+i?2(E), measured by spectroscopic ellipsometry reveal distinct structures at energies of the critical points in the Brillouin zone. Thermoreflectance spectrum facilitates the precision determination of the critical point energy. By performing the band-structure calculation, these critical points are successfully assigned to specific points in the Brillouin zone (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Infrared photoreflectance investigation of resonant levels and band edge structure in InSb.

    Science.gov (United States)

    Chen, Xiren; Jung, Jinwook; Qi, Zhen; Zhu, Liangqing; Park, Sehun; Zhu, Liang; Yoon, Euijoon; Shao, Jun

    2015-11-15

    Temperature-dependent infrared photoreflectance (PR) is employed on InSb for clarifying resonant levels (RLs) and band edge structure. Abundant PR features are well resolved around the bandgap and are verified to be of electronic inter-level transitions rather than the Franz-Keldysh oscillations. The evolution of the critical energies with temperature reveals the nature of the PR processes, from which one acceptor RL, two donor RLs, and a shallow acceptor level are quantitatively identified, and a detailed band edge structure is derived. The results show that temperature-dependent infrared PR analysis can serve as an efficient vehicle for clarifying both bound and resonant levels in semiconductors. PMID:26565858

  9. Tight binding electronic band structure calculation of achiral boron nitride single wall nanotubes

    International Nuclear Information System (INIS)

    In this paper we report the Tight-Binding method, for the electronic structure calculations of achiral single wall Boron Nitride nanotubes. We have used the contribution of ? electron only to define the electronic band structure for the solid. The Zone-folding method is used for the Brillouin Zone definition. Calculation of tight binding model parameters is done by fitting them to available experimental results of two-dimensional hexagonal monolayers of Boron Nitride. It has been found that all the boron nitride nanotubes (both zigzag and armchair) are constant gap semiconductors with a band gap of 5.27eV. All zigzag BNNTs are found to be direct gap semiconductors while all armchair nanotubes are indirect gap semiconductors. (author)

  10. Crystal structure and band gap determination of HfO2 thin films :

    OpenAIRE

    Cheynet, M. C.; Pokrant, S.; Tichelaar, F. D.; Rouvire, J.L.

    2007-01-01

    Valence electron energy loss spectroscopy (VEELS) and high resolution transmission electron microscopy (HRTEM) are performed on three different HfO2 thin films grown on Si (001) by chemical vapor deposition (CVD) or atomic layer deposition (ALD). For each sample the band gap (Eg) is determined by low-loss EELS analysis. The Eg values are then correlated with the crystal structure and the chemical properties of the films obtained by HRTEM images and VEELS line scans, respectively. They are dis...

  11. 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.

  12. Band Structures of $^{182}$ Os Studied by GCM based on 3D-CHFB

    OpenAIRE

    Horibata, Takatoshi; Oi, Makito; Onishi, Naoki; Ansari, Ahmad

    1998-01-01

    Band structure properties of $^{182}$Os are investigated through a particle number and angular momentum constrained generator coordinate(GCM) calculation based on self-consistent three-dimensional cranking solutions. From the analysis of the wave function of the lowest GCM solution, we confirm that this nucleus shows a tilted rotational motion in its yrast states, at least with the present set of force parameters of the pairing-plus-quadrupole interaction Hamiltonian. A close examination of b...

  13. Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals.

    Czech Academy of Sciences Publication Activity Database

    Hapala, Prokop; K?sov, Kate?ina; Pelant, Ivan; Jelnek, Pavel

    2013-01-01

    Ro?. 87, ?. 19 (2013), "195420-1"-"195420-13". ISSN 1098-0121 R&D Projects: GA ?R GD202/09/H041; GA ?R(CZ) GBP108/12/G108 Grant ostatn: AV?R(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

  14. Hot electron transport in Ballistic Electron Emission Spectroscopy: band structure effects and k-space currents

    OpenAIRE

    Reuter, K.; de andres, P. L.; Garcia-Vidal, F. J.; Flores, F.; Hohenester, U.; Kocevar, P.

    1998-01-01

    Using a Green's function approach, we investigate band structure effects in the BEEM current distribution in reciprocal space. In the elastic limit, this formalism provides a 'parameter free' solution to the BEEM problem. At low temperatures, and for thin metallic layers, the elastic approximation is enough to explain the experimental I(V) curves at low voltages. At higher voltages inelastic effects are approximately taken into account by introducing an effective RPA-electron lifetime, much i...

  15. Three-dimensional structure of dilute pyroclastic density currents

    Science.gov (United States)

    Andrews, B. J.

    2013-12-01

    Unconfined experimental density currents dynamically similar to pyroclastic density currents (PDCs) suggest that cross-stream motions of the currents and air entrainment through currents' lateral margins strongly affects PDC behavior. Experiments are conducted within an air-filled tank 8.5 m long by 6.1 m wide by 2.6 m tall. Currents are generated by feeding heated powders down a chute into the tank at controlled rates to form dilute, particle-laden, turbulent gravity currents that are fed for 30 to 600 seconds. Powders include 5 ?m aluminum oxide, 25 ?m talc, 27 ?m walnut, 76 ?m glass beads and mixtures thereof. Experiments are scaled such that Froude, densimetric and thermal Richardson, particle Stokes and Settling numbers, and thermal to kinetic energy densities are all in agreement with dilute PDCs; experiments have lower Reynolds numbers that natural currents, but the experiments are fully turbulent, thus the large scale structures should be similar. The experiments are illuminated with 3 orthogonal laser sheets (650, 532, and 450 nm wavelengths) and recorded with an array of HD video cameras and a high speed camera (up to 3000 fps); this system provides synchronous observation of a vertical streamwise and cross-stream planes, and a horizontal plane. Ambient temperature currents tend to spread out radially from the source and have long run out distances, whereas warmer currents tend to focus along narrow sectors and have shorter run outs. In addition, when warm currents lift off to form buoyant plumes, lateral spreading ceases. The behavior of short duration currents are dominated by the current head; as eruption duration increases, current transport direction tends to oscillate back and forth (this is particularly true for ambient temperature currents). Turbulent structures in the horizontal plane show air entrainment and advection downstream. Eddies illuminated by the vertical cross-stream laser sheet often show vigorous mixing along the current margins, particularly after the current head has passed. In some currents, the head can persist as a large, vertically oriented vortex long after the bulk of the current has lifted off to form a coignimbrite plume. These unconfined experiments show that three-dimensional structures can affect PDC behavior and suggest that our typical cross-sectional or 'cartoon' understanding of PDCs misses what may be very important parts of PDC dynamics.

  16. Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures

    Science.gov (United States)

    Constantinescu, Gabriel C.; Hine, Nicholas D. M.

    2015-05-01

    While monolayer forms of two-dimensional materials are well characterized both experimentally and theoretically, properties of bilayer heterostructures are not nearly so well known. We employ high-accuracy linear-scaling density functional theory calculations utilizing nonlocal van der Waals functionals to explore the possible constructions of the MoS2/MoSe2 interface. Utilizing large supercells, we vary rotation, translation, and separation of the layers without introducing unrealistic strain. The energy landscape shows very low variations under rotation, with no strongly preferred alignments. By unfolding the spectral function into the primitive cells, we show that the monolayers are more independent than in homo-bilayers and that the electronic band structure of each layer is tunable through rotation, thus influencing hole effective masses.

  17. Quasiparticle Band Gaps, Excitonic Effects, and Anisotropic Optical Properties of Monolayer Distorted 1-T Diamond-chain Structures

    CERN Document Server

    Zhong, Hong-Xia; Shi, Jun-Jie; Yang, Li

    2015-01-01

    We report many-body perturbation theory calculations of excited-state properties of distorted 1-T diamond-chain monolayer rhenium disulfide (ReS2) and diselenide (ReSe2). Electronic self-energy substantially enhances their quasiparticle band gaps and, surprisingly, converts monolayer ReSe2 to a direct-gap semiconductor, which was, however, regarded to be an indirect one by density-functional-theory calculations. Their optical absorption spectra are dictated by strongly bound excitons. Unlike hexagonal structures, the lowest-energy bright exciton of distorted 1-T ReS2 exhibits a perfect figure-8 shape polarization dependence but those of ReSe2 only exhibit a partial polarization dependence, which results from two nearly-degenerated bright excitons whose polarization preferences are not aligned. Our first-principles calculations are in agreement with experiments and pave the way for optoelectronic applications.

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

    International Nuclear Information System (INIS)

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

  19. Single crystal growth, transport, and electronic band structure of YCoGa{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Xiangde, E-mail: xdzhu@hmfl.ac.cn [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Lu, Wenjian, E-mail: wjlu@issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Ning, Wei; Qu, Zhe [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Li, Li; Qi, T.F.; Cao, Gang [Department of Physics and Astronomy and Center for Advanced Materials, University of Kentucky, Lexington, KY 40506 (United States); Petrovic, Cedomir [Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973 (United States); Zhang, Yuheng [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China)

    2013-11-25

    Highlights: Single crystals of YCoGa{sub 5} were grown from the Ga self-flux method for the first time. No superconductivity is observed down to 1.75 K. The sd scattering is the major scattering mechanism for resistivity. We figure out that the physics origin of the similar properties between YCoG{sub 5}, YbCoGa{sub 5} and LuCoGa{sub 5}. -- Abstract: Single crystal of YCoGa{sub 5} has been grown via Ga self-flux. In this paper, we report the single crystal growth, crystallographic parameters, resistivity, heat capacity, and band structure results of YCoGa{sub 5}. YCoGa{sub 5} accommodates the HoCoGa{sub 5} type structure (space group P4/mmm (No. 123), Z = 1, a = 4.2131(6) ?, c = 6.7929(13) ?, which is isostructural to the extensively studied heavy fermion superconductor system CeMIn{sub 5} (M = Co, Rh, Ir) and the unconventional superconductor PuCoGa{sub 5} with T{sub c} = 18.5 K. No superconductivity is observed down to 1.75 K. Band structure calculation results show that its band at the Fermi level is mainly composed of Co-3d and Ga-4p electrons states, which explains its similarity of physical properties to YbCoGa{sub 5} and LuCoGa{sub 5}.

  20. Effect of cation substitution on electronic band structure of ZnGeAs{sub 2} pnictides: A mBJLDA approach

    Energy Technology Data Exchange (ETDEWEB)

    Saini, Hardev S.; Singh, Mukhtiyar [Department of Physics, Kurukshetra University, Kurukshetra 136119 (Haryana) (India); Reshak, Ali H. [School of Complex Systems, FFWP - South Bohemia University, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia); Kashyap, Manish K., E-mail: manishdft@gmail.com [Department of Physics, Kurukshetra University, Kurukshetra 136119 (Haryana) (India)

    2012-03-25

    Highlights: Black-Right-Pointing-Pointer These compounds are characterized as narrow band gap semiconductors with a maximum gap (1.27 eV) for ZnGeAs{sub 2}. Black-Right-Pointing-Pointer A good agreement of band gaps with experiments is obtained within mBJLDA formalism. Black-Right-Pointing-Pointer The band gap decreases with the substitution of either one or both cations in reference compound, ZnGeAs{sub 2}. Black-Right-Pointing-Pointer The ionic/covalent character for A-As/B-As bond has been described on the basis of electro-negativity difference of the atoms. Black-Right-Pointing-Pointer The d-states of transition metal, Zn are localized deeper in valence band (E < 5 eV), showing no effective role to decide the magnitude of semiconducting band gap. - Abstract: The electronic properties of ABAs{sub 2} (A = Zn, Cd; B = Ge, Sn) compounds have been investigated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method with an aim to study the effect of changing local environment by substituting cation(s) with corresponding next group element in reference compound (ZnGeAs{sub 2}) on these properties. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA) for these calculations. We predict a direct band gap in all these compounds and observe that the band gap decreases with the change of either one or both cations. The calculated band gaps are in better agreement with corresponding experimental ones as compared to other calculations. The electronic band structure is analyzed in terms of contributions from various electrons and the covalency of two bonds, Zn-As and Ge-As has been discussed with respect to substitutions.

  1. Structural, optical and electrical characterization of nanostructured porous silicon: Effect of current density.

    Science.gov (United States)

    Kulathuraan, K; Mohanraj, K; Natarajan, B

    2016-01-01

    In this work, an attempt has been made to fabricate porous silicon (PS) from p-type crystalline silicon (c-Si) wafers by using the electrochemical etching process at six different current densities (40, 60, 75, 100, 125 and 150mA/cm(2)) with constant time (30min). The influence of varying current density on morphological, structural, optical and electrical properties of PS samples were analyzed by using SEM, AFM, XRD, FT-IR, PL and electrical (I-V) techniques, respectively. Microstructural images clearly showed that the average pore diameter and thickness increase with increase current densities up to 100mA/cm(2) and decrease for 125mA/cm(2). It could be related to breaking of pore walls and exposing to the next layer of c-Si. Further increase the current density about 150mA/cm(2), the average pore diameter increase as in the case of first layer (40-100mA/cm(2)) of c-Si wafer. The result is reflected in PL emission band (at 708nm) and the intensity of the emission band shifted towards red region. The X-ray diffraction pattern confirm the formation of porous silicon as appeared as a broad peak at 2?=69.3 belongs to (400) reflection. The FTIR study supports the X-ray diffraction analysis that shows the vibrational bands of S-H2 and Si-O-Si at 2109cm(-1), 915cm(-1) and 615cm(-1) and 1107cm(-1), respectively. The I-V characteristic of PS exhibited rectifying behavior with different values of ideality factor (?) and barrier height (?b). It is concluded from the experimental results that the formed pores developed up to 100mA/cm(2) in the top layer of c-Si and the formed pores exposed to the next layer of c-Si when increase the high electrochemical etching process (above 100mA/cm(2)). PMID:26186397

  2. Structural, optical and electrical characterization of nanostructured porous silicon: Effect of current density

    Science.gov (United States)

    Kulathuraan, K.; Mohanraj, K.; Natarajan, B.

    2016-01-01

    In this work, an attempt has been made to fabricate porous silicon (PS) from p-type crystalline silicon (c-Si) wafers by using the electrochemical etching process at six different current densities (40, 60, 75, 100, 125 and 150 mA/cm2) with constant time (30 min). The influence of varying current density on morphological, structural, optical and electrical properties of PS samples were analyzed by using SEM, AFM, XRD, FT-IR, PL and electrical (I-V) techniques, respectively. Microstructural images clearly showed that the average pore diameter and thickness increase with increase current densities up to 100 mA/cm2 and decrease for 125 mA/cm2. It could be related to breaking of pore walls and exposing to the next layer of c-Si. Further increase the current density about 150 mA/cm2, the average pore diameter increase as in the case of first layer (40-100 mA/cm2) of c-Si wafer. The result is reflected in PL emission band (at 708 nm) and the intensity of the emission band shifted towards red region. The X-ray diffraction pattern confirm the formation of porous silicon as appeared as a broad peak at 2? = 69.3 belongs to (4 0 0) reflection. The FTIR study supports the X-ray diffraction analysis that shows the vibrational bands of S-H2 and Si-O-Si at 2109 cm-1, 915 cm-1 and 615 cm-1 and 1107 cm-1, respectively. The I-V characteristic of PS exhibited rectifying behavior with different values of ideality factor (?) and barrier height (?b). It is concluded from the experimental results that the formed pores developed up to 100 mA/cm2 in the top layer of c-Si and the formed pores exposed to the next layer of c-Si when increase the high electrochemical etching process (above 100 mA/cm2).

  3. Weakly nonlinear dispersion and stop-band effects for periodic structures

    DEFF Research Database (Denmark)

    Sorokin, Vladislav; Thomsen, Jon Juel

    Continua and structures composed of periodically repeated elements (cells) are used in many fields of science and technology. Examples of continua are composite materials, consisting of alternating volumes of substances with different properties, mechanical filters and wave guides. Examples of engineering periodic structures include some building frames, bridge trusses, cranes, railway tracks, and compound pipes. Thus dynamic analysis of spatially periodic structures is relevant for many applications, and attracts much attention. An essential feature of periodic structures is the presence of frequency band-gaps, i.e. frequency ranges in which elastic waves cannot propagate. Most existing analytical methods in the field are based on Floquet theory [1]; e.g. this holds for the classical Hills method of infinite determinants [1,2], and themethod of space-harmonics [3]. However, application of these methods for studying nonlinear problems isimpossible or cumbersome, since Floquet theory is applicable only for linear systems. Thus the nonlinear effects for periodic structures are not yet fully uncovered, while at the same time applications may demand effects of nonlinearity on structural response to be accounted for.The paper deals with analytically predicting dynamic response for nonlinear elastic structures with a continuous periodic variation in structural properties. Specifically, for a Bernoulli-Euler beam with aspatially continuous modulation of structural properties in the axial direction, not necessarily small, we consider the effects of weak nonlinearity on the dispersion relation and frequency band-gaps. A novel approach, the Method of Varying Amplitudes [4], is employed. This approach is inspired by the method of direct separation of motions [5], and may be considered a natural continuation of the classical methods of harmonic balance [2] and averaging [6]. It implies representing a solution in the form of a harmonic serieswith varying amplitudes, but, in contrast to averaging methods, the amplitudes are not required to varyslowly. The approach is strongly related also to Hills method of infinite determinants [1,2], and to the method of space-harmonics [3]. As a result, a shift of band-gaps to a higher frequency range is revealed,while the width of the band-gaps appears relatively insensitive to (weak) nonlinearity. The results are validated by numerical simulation, and explanations of the effects suggested. The work is carried out with financial support from the Danish Council for Independent Research and COFUND: DFF 1337-00026

  4. Shape optimization of phononic band gap structures incorporating inertial amplification mechanisms

    Science.gov (United States)

    Yuksel, Osman; Yilmaz, Cetin

    2015-10-01

    The aim of this study is to obtain a wide and deep phononic gap at low frequencies in a two-dimensional periodic solid structure with embedded inertial amplification mechanisms. Size and shape optimizations are performed on the building block mechanism of the periodic structure to maximize phononic gap (stop band) width and depth. It is shown that shape optimization offers a wider and deeper gap, when both size and shape optimized mechanisms have the same mass and stiffness values. Analysis of the shape optimized mechanism is carried out using two different finite element models, one using beam elements and the other using shell elements. Both models produced similar results for the stop band width and depth. A two-dimensional periodic structure is constructed with the shape optimized building block mechanisms. Moreover, experimental and numerical frequency response results of this periodic structure are obtained. The matching frequency response results indicate that the two-dimensional periodic structure has a wide and deep phononic gap for in-plane excitations. Furthermore, due to proper selection of the out-of-plane thickness of the periodic structure, out-of-plane vibration modes do not occur within the phononic gap.

  5. Formation and Structure of Low Density Exo-Neptunes

    CERN Document Server

    Rogers, Leslie A; Lissauer, Jack J; Seager, Sara

    2011-01-01

    Kepler has found hundreds of Neptune-size (2-6 R_Earth) planet candidates within 0.5 AU of their stars. The nature of the vast majority of these planets is not known because their masses have not been measured. Using theoretical models of planet formation, evolution and structure, we explore the range of minimum plausible masses for low-density exo-Neptunes. We focus on highly irradiated planets with T_eq>=500K. We consider two separate formation pathways for low-mass planets with voluminous atmospheres of light gases: core nucleated accretion and outgassing of hydrogen from dissociated ices. We show that Neptune-size planets at T_eq=500K with masses as small as a few times that of Earth can plausibly be formed core nucleated accretion coupled with subsequent inward migration. We also derive a limiting low-density mass-radius relation for rocky planets with outgassed hydrogen envelopes but no surface water. Rocky planets with outgassed hydrogen envelopes typically have computed radii well below 3 R_Earth. For...

  6. Advanced density matrix renormalization group method for nuclear structure calculations

    Science.gov (United States)

    Legeza, Ã.-.; Veis, L.; Poves, A.; Dukelsky, J.

    2015-11-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous 400 keV discrepancy in the ground state energy of 56Ni. We then report the first DMRG results in the p f +g 9 /2 shell model space for the ground 0+ and first 2+ states of 64Ge which are benchmarked with reference data obtained from a Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  7. Advanced density matrix renormalization group method for nuclear structure calculations

    CERN Document Server

    Legeza, Ö; Poves, A; Dukelsky, J

    2015-01-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous $400$ KeV discrepancy in the ground state energy of $^{56}$Ni. We then report the first DMRG results in the $pf+g9/2$ shell model space for the ground $0^+$ and first $2^+$ states of $^{64}$Ge which are benchmarked with reference data obtained from Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of the two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  8. Fabrication of the CERN/PSI/ST X-Band accelerating structures

    CERN Document Server

    Dehler, Micha; Gudkov, Dmitry; Lebet, Serge; Riddone, Germana; Shi, Jiaru; Citterio, Alessandro; Zennaro, Riccardo; D'Auria, Gerardo; Serpico, Claudio

    2011-01-01

    In a collaboration between CERN, PSI and Sincrotrone Trieste (ST), a multi- purpose X-band accelerating structure has been designed and fabricated, used for high gradients tests in the CLIC structure testing program and in the FEL projects of PSI and ST. The structure has 72 cells with a phase advance of 5 pi/6 and includes upstream and down-stream wakefield monitors to measure the beam alignment. The SLAC mode launcher design is used to feed it with RF power. Following the CERN fabrication procedures for high-gradient structure, diffusion bonding and brazing in hydrogen atmosphere is used to assemble the cells. After tuning, a vacuum bakeout is required before the feedthroughs for the wake field monitors are welded in as a last step. We describe the experiences gained in finishing the first two structures out of a series of four and present the results from the RF tuning and low level RF tests.

  9. Weakly nonlinear dispersion and stop-band effects for periodic structures

    DEFF Research Database (Denmark)

    Sorokin, Vladislav; Thomsen, Jon Juel

    frequency band-gaps, i.e. frequency ranges in which elastic waves cannot propagate. Most existing analytical methods in the field are based on Floquet theory [1]; e.g. this holds for the classical Hill’s method of infinite determinants [1,2], and themethod of space-harmonics [3]. However, application of...... these methods for studying nonlinear problems isimpossible or cumbersome, since Floquet theory is applicable only for linear systems. Thus the nonlinear effects for periodic structures are not yet fully uncovered, while at the same time applications may demand effects of nonlinearity on structural...... response to be accounted for.The paper deals with analytically predicting dynamic response for nonlinear elastic structures with a continuous periodic variation in structural properties. Specifically, for a Bernoulli-Euler beam with aspatially continuous modulation of structural properties in the axial...

  10. Large band gaps in two-dimensional phononic crystals with self-similarity structure

    Science.gov (United States)

    Gao, Nansha; Wu, Jiu Hui; Yu, Lie

    2015-11-01

    In this paper, we study the band gaps (BGs) of two-dimensional (2D) phononic crystals (PCs) composed of self-similarity shape inclusions embedded in the homogenous matrix. The dispersion relations, transmission spectra, and displacement fields of eigenmodes of the proposed structures are calculated by use of finite element method. Due to the simultaneous mechanisms of the Bragg scattering, the structure can exhibit low-frequency BGs, which can be effectively shifted by changing the geometries and degree of the self-similarity structure. The BGs are significantly dependent upon the geometrical parameters and degree of the self-similarity structure. It is concluded that, the PCs with self-similarity structure, can modulate the location and width of BGs. But it must be pointed out, the shape of self-similarity inclusion exercises a great influence on the BGs. The study in this paper is relevant to the design of tuning BGs and isolators in the low-frequency range.

  11. 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.

  12. 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

    accounted for. 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. Modulation of the beam structural properties is not required to be small or piecewise constant. Various sources of nonlinearity are analyzed, namely, nonlinear (true) curvature, nonlinear inertia due to longitudinal motions of the beam, nonlinear materi-al, and also nonlinearity...

  13. Photonic amorphous diamond structure with a 3D photonic band gap.

    Science.gov (United States)

    Edagawa, Keiichi; Kanoko, Satoshi; Notomi, Masaya

    2008-01-11

    We report that a full three-dimensional (3D) photonic band gap (PBG) is formed in a photonic amorphous structure in spite of complete lack of lattice periodicity. It is numerically shown that the structure "photonic amorphous diamond" possesses a sizable 3D PBG (18% of the center frequency for Si-air dielectric contrast) and that it can confine light at a defect as strongly as conventional photonic crystals can. These findings present important new insight into the origin of 3D PBG formation and open new possibilities in developing 3D PBG materials. PMID:18232763

  14. Quasiparticle band structure for the Hubbard systems: Application to ?-CeAl2

    International Nuclear Information System (INIS)

    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 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 ?-CeAl2 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

  15. Influence of the sequence on the ab initio band structures of single and double stranded DNA models

    Energy Technology Data Exchange (ETDEWEB)

    Bogár, Ferenc, E-mail: bogar@sol.cc.u-szeged.hu [MTA-SZTE, Supramolecular and Nanostructured Materials Research Group of the Hungarian Academy of Sciences, University of Szeged, Dóm tér 8, 6720 Szeged (Hungary); Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich–Alexander-University Erlangen–Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany); Bende, Attila, E-mail: bende@itim-cj.ro [Molecular and Biomolecular Physics Department, National Institute for Research and Development of Isotopic and Molecular Technologies, Str. Donath 65-103, C.P. 700, Cluj Napoca RO-400293 (Romania); Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich–Alexander-University Erlangen–Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany); Ladik, János, E-mail: Janos.Ladik@chemie.uni-erlangen.de [Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich–Alexander-University Erlangen–Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany)

    2014-06-13

    The solid state physical approach is widely used for the characterization of electronic properties of DNA. In the simplest case the helical symmetry is explicitly utilized with a repeat unit containing only a single nucleotide or nucleotide pair. This model provides a band structure that is easily interpretable and reflects the main characteristic features of the single nucleotide or a nucleotide pair chain, respectively. The chemical variability of the different DNA chains is, however, almost completely neglected in this way. In the present work we have investigated the effect of the different sequences on the band structure of periodic DNA models. For this purpose we have applied the Hartree–Fock crystal orbital method for single and double stranded DNA chains with two different subsequent nucleotides in the repeat unit of former and two different nucleotide pairs in the latter case, respectively. These results are compared to simple helical models with uniform sequences. The valence and conduction bands related to the stacked nucleotide bases of single stranded DNA built up only from guanidine as well as of double stranded DNA built up only from guanidine–cytidine pairs showed special properties different from the other cases. Namely, they had higher conduction and lower valence band positions and this way larger band gaps and smaller widths of these bands. With the introduction of non-uniform guanidine containing sequences band structures became more similar to each other and to the band structures of other sequences without guanidine. The maximal bandwidths of the non-uniform sequences are considerably smaller than in the case of uniform sequences implying smaller charge carrier mobilities both in the conduction and valence bands. - Highlights: • HF Energy bands in DNA. • The role of aperiodicity in the DNA band structure. • Hole mobilities in quasi-periodic DNA with broader valence bands.

  16. Manifestation of Structure of Electron Bands in Double-Resonant Raman Spectra of Single-Walled Carbon Nanotubes.

    Science.gov (United States)

    Stubrov, Yurii; Nikolenko, Andrii; Gubanov, Viktor; Strelchuk, Viktor

    2016-12-01

    Micro-Raman spectra of single-walled carbon nanotubes in the range of two-phonon 2D bands are investigated in detail. The fine structure of two-phonon 2D bands in the low-temperature Raman spectra of the mixture and individual single-walled carbon nanotubes is considered as the reflection of structure of their ?-electron zones. The dispersion behavior of 2D band fine structure components in the resonant Raman spectra of single-walled carbon nanotube mixture is studied depending on the energy of excitating photons. The role of incoming and outgoing electron-phonon resonances in the formation of 2D band fine structure in Raman spectra of single-walled carbon nanotubes is analyzed. The similarity of dispersion behavior of 2D phonon bands in single-walled carbon nanotubes, one-layer graphene, and bulk graphite is discussed. PMID:26729220

  17. Manifestation of Structure of Electron Bands in Double-Resonant Raman Spectra of Single-Walled Carbon Nanotubes

    Science.gov (United States)

    Stubrov, Yurii; Nikolenko, Andrii; Gubanov, Viktor; Strelchuk, Viktor

    2016-01-01

    Micro-Raman spectra of single-walled carbon nanotubes in the range of two-phonon 2D bands are investigated in detail. The fine structure of two-phonon 2D bands in the low-temperature Raman spectra of the mixture and individual single-walled carbon nanotubes is considered as the reflection of structure of their π-electron zones. The dispersion behavior of 2D band fine structure components in the resonant Raman spectra of single-walled carbon nanotube mixture is studied depending on the energy of excitating photons. The role of incoming and outgoing electron-phonon resonances in the formation of 2D band fine structure in Raman spectra of single-walled carbon nanotubes is analyzed. The similarity of dispersion behavior of 2D phonon bands in single-walled carbon nanotubes, one-layer graphene, and bulk graphite is discussed.

  18. Structural Reliability Using Probability Density Estimation Methods Within NESSUS

    Science.gov (United States)

    Chamis, Chrisos C. (Technical Monitor); Godines, Cody Ric

    2003-01-01

    A reliability analysis studies a mathematical model of a physical system taking into account uncertainties of design variables and common results are estimations of a response density, which also implies estimations of its parameters. Some common density parameters include the mean value, the standard deviation, and specific percentile(s) of the response, which are measures of central tendency, variation, and probability regions, respectively. Reliability analyses are important since the results can lead to different designs by calculating the probability of observing safe responses in each of the proposed designs. All of this is done at the expense of added computational time as compared to a single deterministic analysis which will result in one value of the response out of many that make up the density of the response. Sampling methods, such as monte carlo (MC) and latin hypercube sampling (LHS), can be used to perform reliability analyses and can compute nonlinear response density parameters even if the response is dependent on many random variables. Hence, both methods are very robust; however, they are computationally expensive to use in the estimation of the response density parameters. Both methods are 2 of 13 stochastic methods that are contained within the Numerical Evaluation of Stochastic Structures Under Stress (NESSUS) program. NESSUS is a probabilistic finite element analysis (FEA) program that was developed through funding from NASA Glenn Research Center (GRC). It has the additional capability of being linked to other analysis programs; therefore, probabilistic fluid dynamics, fracture mechanics, and heat transfer are only a few of what is possible with this software. The LHS method is the newest addition to the stochastic methods within NESSUS. Part of this work was to enhance NESSUS with the LHS method. The new LHS module is complete, has been successfully integrated with NESSUS, and been used to study four different test cases that have been proposed by the Society of Automotive Engineers (SAE). The test cases compare different probabilistic methods within NESSUS because it is important that a user can have confidence that estimates of stochastic parameters of a response will be within an acceptable error limit. For each response, the mean, standard deviation, and 0.99 percentile, are repeatedly estimated which allows confidence statements to be made for each parameter estimated, and for each method. Thus, the ability of several stochastic methods to efficiently and accurately estimate density parameters is compared using four valid test cases. While all of the reliability methods used performed quite well, for the new LHS module within NESSUS it was found that it had a lower estimation error than MC when they were used to estimate the mean, standard deviation, and 0.99 percentile of the four different stochastic responses. Also, LHS required a smaller amount of calculations to obtain low error answers with a high amount of confidence than MC. It can therefore be stated that NESSUS is an important reliability tool that has a variety of sound probabilistic methods a user can employ and the newest LHS module is a valuable new enhancement of the program.

  19. Electronic properties of ZnWO{sub 4} based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data

    Energy Technology Data Exchange (ETDEWEB)

    Khyzhun, O.Y., E-mail: khyzhun@ipms.kiev.ua [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv UA-03142 (Ukraine); Bekenev, V.L. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv UA-03142 (Ukraine); Atuchin, V.V. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation); Galashov, E.N.; Shlegel, V.N. [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation)

    2013-07-15

    Total and partial densities of states of the atoms constituting zinc tungstate, ZnWO{sub 4}, have been calculated using the ab initio full potential linearized augmented plane wave (FP-LAPW) method. The theoretical data reveal that main contributors in the valence band of ZnWO{sub 4} are the Zn 3d-, W 5d- and O 2p-like states: the Zn 3d- and W 5d-like states contribute mainly at the bottom, whilst the O 2p-like states at the top of the valence band, with also significant portions of contributions of the above states throughout the whole valence-band region of the tungstate under study. In addition, data of our band-structure FP-LAPW calculations indicate that the conduction band of ZnWO{sub 4} is dominated by contributions of the W 5d-like states. To verify the theoretical findings, high-quality inclusion-free ZnWO{sub 4} single crystals were specially grown along the [010] direction for the present experimental studies employing the low thermal gradient Czochralski technique. It has been established that, comparison on a common energy scale of the X-ray photoelectron valence-band spectrum and the X-ray emission bands representing the energy distribution of mainly the Zn 3d-, W 5d- and O 2p-like states of ZnWO{sub 4} confirm experimentally the present FP-LAPW theoretical data regarding the occupations of the valence band of zinc tungstate. - Graphical abstract: Display Omitted - Highlights: Total and partial densities of states of the atoms constituting ZnWO{sub 4} are calculated. Zn 3d and W 5d states are dominant contributors at the bottom of the valence band. Contributions of O 2p states dominate at the top of the valence band. Bottom of the conduction band is dominated by contributions of W 5d* states. The theoretical results are confirmed experimentally by X-ray spectroscopy data.

  20. Structural, electronic properties and charge density distribution of the LiNaB4O7: Theory and experiment

    International Nuclear Information System (INIS)

    The title compound was synthesized by employing high-temperature solution reaction methods at 840 C. Single-crystal XRD analysis showed that it crystallizes in the orthorhombic noncentrosymmetric space group Fdd2, with unit cell parameters a = 13.326(3) ?, b = 14.072(3) ?, c = 10.238(2) ?, Z = 16, and V = 1919.9(7) ?3. It has two independent and interpenetrating 3D frameworks consisting of [B4O9]6? groups bridged by O atoms, with intersecting channels occupied by Na+ and Li+ cations. The IR spectrum further confirmed the presence of both BO3 and BO4 groups. UVvis diffuse reflectance spectrum showed a band gap of about 3.88 eV. Solid-state fluorescence spectrum exhibited the maximum emission peak at around 337.8 nm. Furthermore we have performed theoretical calculations by employing the state-of-the-art all-electron full potential linearized augmented plane wave (FP-LAPW) method to solve the Kohn Sham equations. We have optimized the atomic positions taken from our XRD data by minimizing the forces. The optimized atomic positions are used to calculate the electronic band structure, the atomic site-decomposed density of states, electron charge density and the chemical bonding features. The calculated electronic band structure and densities of states suggested that this single crystal possesses a wide energy band gap of about 2.80 eV using the local density approximation, 2.91 eV by generalized gradient approximation, 3.21 eV for the EngelVosko generalized gradient approximation and 3.81 eV using modified BeckeJohnson potential (mBJ). This compares well with our experimentally measured energy band gap of 3.88 eV. From our calculated electron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the average unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions were observed between O and O, B and O, Li and O as well as Na and O atoms. -- Highlights: ? The compound synthesized by employing high-temperature solution reaction method. ? XRD analysis showed that it crystallizes in the noncentrosymmetric group Fdd2. ? The IR spectrum further confirmed the presence of both BO3 and BO4 groups. ? UVvis diffuse reflectance spectrum showed a band gap of about 3.88 eV ? We have performed theoretical calculations by employing FP-LAPW method.