Sample records for electronic band-edge structure

  1. InAs Band-Edge Exciton Fine Structure (United States)


    modulated by the excitation rate of the nanocrystals, fine-structure broadening is fundamental to the photophysics of nanocrystals and most likely... CdTe ) exhibited the same effective band-edge fine structure, with similar acoustic phonon energies. These extracted relaxation rates are consistent

  2. Experimental Study of Electronic Quantum Interference, Photonic Crystal Cavity, Photonic Band Edge Effects for Optical Amplification (United States)


    wavelength upon fabrication. This wavelength is ideal for strained InGaAs quantum well structures which can be embedded into the GaAs/AlGaAs matrix[3... quantum dot or an InGaAs quantum well . The band gap can be varied in addition to include either one or two electronic levels of a multi-level system...Electronic and Optoelectronic Devices,” SAND99-0921, July 1999. 4. R. L. S. Devine, “Photoluminescence characterization of InGaAs /GaAs quantum well

  3. Band edge movement and structural modifications in transition metal doped TiO2 nanocrystals for the application of DSSC (United States)

    Patle, L. B.; Huse, V. R.; Chaudhari, A. L.


    Nanocrystalline undoped and transition metal ion doped (TM:Cu2+, Mn2+ and Fe3+) TiO2 nanoparticles, with 1 mol% were synthesized by a simple and cost effective modified co-precipitation method at room temperature and were successfully used as photoanode for dye sensitized solar cell (DSSC). The effect of transition metal ions into TiO2 nano crystalline powder has been systematically investigated using x-ray diffraction (XRD), UV–Vis spectroscope, scanning electron microscope (SEM), transmission electron microscope (TEM) and energy dispersive x-ray spectroscopy (EDX). The results of XRD confirm nanocrystalline anatase tetragonal structure of prepared undoped and TM doped TiO2 semiconductor. The influence of doping on band edge movement has been estimated using UV–visible spectroscopy. The SEM results indicate that microscopic effect of doping on morphology of the TiO2. The peaks of EDX signify incorporation of transition metal cations into TiO2 lattice. The effect of doping on flat band potential was estimated using interpolation on Mott-Schottky plot. The performances of DSSCs of undoped and doped TiO2 photoelectrodes were investigated under light illumination. In comparison with undoped and (Cu2+, Fe3+) doped TiO2 photoanodes we found that incorporation of Mn2+ into TiO2 exhibits improvement in photoconversion efficiency (η). There is increase in photoconversion efficiency of DSSCs with Mn2+ doped TiO2 by 6% as compared to that of undoped TiO2 photoanode.

  4. Conduction-band edge dependence of carbon-coated hematite stimulated extracellular electron transfer of Shewanella oneidensis in bioelectrochemical systems. (United States)

    Zhou, Shungui; Tang, Jiahuan; Yuan, Yong


    Bacteria-based bioelectrochemical systems (BESs) are promising technologies used for alternative energy generation, wastewater treatment, and environmental monitoring. However, their practical application is limited by the bioelectrode performance, mainly resulting from low extracellular electron transfer (EET) efficiency. In this study, a carbon-coated hematite (C/Hematite) electrode was successfully obtained by a green and solvent-free route, that is, heat treatment in an oxygen-rich environment using solid ferrocene as the precursor. The as-prepared C/Hematite electrode was evaluated as a high-performance electrode material in a Shewanella oneidensis-inoculated BES. The maximum biocurrent density of the Shewanella-attached C/Hematite electrode reached 0.22 ± 0.01 mA cm(-2), which is nearly 6-times higher than that of a bare carbon cloth (CC) electrode (0.036 ± 0.005 mA cm(-2)). Electrochemical measurements revealed that the enhanced conductivity and better energy matching between the outer membrane c-type cytochromes of S. oneidensis and the electrode contributed to the improved EET efficiency. The results of this study demonstrated that the semiconductive properties of iron oxides play important roles for the involved bacterial extracellular respiration activities. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. The study of optical band edge property of bismuth oxide nanowires α-Bi2O3. (United States)

    Ho, Ching-Hwa; Chan, Ching-Hsiang; Huang, Ying-Sheng; Tien, Li-Chia; Chao, Liang-Chiun


    The α-phase Bi(2)O(3) (α-Bi(2)O(3)) is a crucial and potential visiblelight photocatalyst material needless of intentional doping on accommodating band gap. The understanding on fundamental optical property of α-Bi(2)O(3) is important for its extended applications. In this study, bismuth oxide nanowires with diameters from tens to hundreds nm have been grown by vapor transport method driven with vapor-liquid-solid mechanism on Si substrate. High-resolution transmission electron microscopy and Raman measurement confirm α phase of monoclinic structure for the as-grown nanowires. The axial direction for the as-grown nanowires was along . The band-edge structure of α-Bi(2)O(3) has been probed experimentally by thermoreflectance (TR) spectroscopy. The direct band gap was determined accurately to be 2.91 eV at 300 K. Temperaturedependent TR measurements of 30-300 K were carried out to evaluate temperature-energy shift and line-width broadening effect for the band edge of α-Bi(2)O(3) thin-film nanowires. Photoluminescence (PL) experiments at 30 and 300 K were carried out to identify band-edge emission as well as defect luminescence for the α-Bi(2)O(3) nanowires. On the basis of experimental analyses of TR and PL, optical characteristics of direct band edge of α-Bi(2)O(3) nanowires have thus been realized.

  6. Conduction band edge effective mass of La-doped BaSnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    James Allen, S., E-mail:; Law, Ka-Ming [Physics Department, University of California, Santa Barbara, California 93106-5100 (United States); Raghavan, Santosh; Schumann, Timo; Stemmer, Susanne [Materials Department, University of California, Santa Barbara, California 93106-5050 (United States)


    BaSnO{sub 3} has attracted attention as a promising material for applications requiring wide band gap, high electron mobility semiconductors, and moreover possesses the same perovskite crystal structure as many functional oxides. A key parameter for these applications and for the interpretation of its properties is the conduction band effective mass. We measure the plasma frequency of La-doped BaSnO{sub 3} thin films by glancing incidence, parallel-polarized resonant reflectivity. Using the known optical dielectric constant and measured electron density, the resonant frequency determines the band edge electron mass to be 0.19 ± 0.01. The results allow for testing band structure calculations and transport models.

  7. The effect of the band edges on the Seebeck coefficient. (United States)

    Sonntag, Joachim


    The classical thermopower formulae generally applied for the calculation of the Seebeck coefficient S are argued to be incomplete. S can be separated into two different contributions, a scattering term, S(0), and a thermodynamic term, ΔS, representing the additional change of the electrochemical potential μ with temperature T caused by 'non-scattering' effects, for instance, the band edge shift with T. On the basis of this separation into S(0) and ΔS, it is shown that shifts of the band edges with T lead to an additional contribution to the classical thermopower formulae. This separation provides the basis for an interpretation of positive thermopowers measured for many metals. Positive thermopower is expected if the energy of the conduction band edge increases with T and if this effect overcompensates for the influence of the energy dependent conductivity, σ(E). Using experimental thermopower data, the band edge shifts are determined for a series of liquid normal metals.

  8. Absolute Instability near Band Edges in a Traveling Wave Tube (United States)

    Antoulinakis, Foivos; Lau, Y. Y.; Wong, Patrick; Jassem, Abhijit


    We re-examine the beam mode and its interaction with the circuit mode near the lower and upper band edges in a traveling wave tube. We find that an absolute instability may arise, according to the Briggs-Bers criterion, if the beam current is sufficiently high, even if the beam mode intersects with the circuit mode at a point in the (w, k) =(frequency, wavenumber) plane with a positive group velocity. This finding differs from the previous works for the lower band edge, and points to the vulnerability to absolute instabilities at both the upper and lower band edges of a TWT. When the threshold current is exceeded, the Green's function, at a fixed position, exponentiates in time as t**(1/3) initially, but as (wi*t) at later time, where wi is the imaginary part of w in the unstable pole-pinch root. Work supported by AFOSR Awards Nos. FA9550-14-1-0309, FA9550-15-1-0097, DARPA contract HR0011-16-C-0080 with Leidos, Inc., and L-3 Communications.

  9. Wild Band Edges: The Role of Bandgap Grading and Band-Edge Fluctuations in High-Efficiency Chalcogenide Devices: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Repins, Ingrid; Mansfield, Lorelle; Kanevce, Ana; Jensen, Soren A.; Kuciauskas, Darius; Glynn, Stephen; Barnes, Teresa; Metzger, Wyatt; Burst, James; Jiang, Chun-Sheng; Dippo, Patricia; Harvey, Steve; Teeter, Glenn; Perkins, Craig; Egaas, Brian; Zakutayev, Andriy; Alsmeier, J.-H.; Lussky, T.; Korte, L.; Wilks, R. G.; Bar, M.; Yan, Y.; Lany, Stephan; Zawadzki, Pawel; Park, Ji-Sang; Wei, Suhuai


    Band-edge effects -- including grading, electrostatic fluctuations, bandgap fluctuations, and band tails -- affect chalcogenide device efficiency. These effects now require more careful consideration as efficiencies increase beyond 20%. Several aspects of the relationships between band-edge phenomena and device performance for NREL absorbers are examined. For Cu(In,Ga)Se2 devices, recent increases in diffusion length imply changes to optimum bandgap profile. The origin, impact, and modification of electrostatic and bandgap fluctuations are also discussed. The application of the same principles to devices based on CdTe, kesterites, and emerging absorbers (Cu2SnS3, CuSbS2), considering differences in materials properties and defect formation energies, is examined.

  10. Wild Band Edges: The Role of Bandgap Grading and Band-Edge Fluctuations in High-Efficiency Chalcogenide Devices

    Energy Technology Data Exchange (ETDEWEB)

    Repins, Ingrid; Mansfield, Lorelle; Kanevce, Ana; Jensen, Soren A.; Kuciauskas, Darius; Glynn, Stephen; Barnes, Teresa; Metzger, Wyatt; Burst, James; Jiang, Chun-Sheng; Dippo, Patricia; Harvey, Steve; Teeter, Glenn; Perkins, Craig; Egaas, Brian; Zakutayev, Andriy; Alsmeier, J.-H.; Lussky, T.; Korte, L.; Wilks, R. G.; Bar, M.; Yan, Y.; Lany, Stephan; Zawadzki, Pawel; Park, Ji-Sang; Wei, Suhuai


    Band-edge effects - including grading, electrostatic fluctuations, bandgap fluctuations, and band tails - affect chalcogenide device efficiency. These effects now require more careful consideration as efficiencies increase beyond 20%. Several aspects of the relationships between band-edge phenomena and device performance for NREL absorbers are examined. For Cu(In, Ga)Se2 devices, recent increases in diffusion length imply changes to the optimum bandgap profile. The origin, impact, and modification of electrostatic and bandgap fluctuations are also discussed. The application of the same principles to devices based on CdTe, kesterites, and emerging absorbers (Cu2SnS3, CuSbS2), considering differences in materials properties, is examined.

  11. Optofluidic tuning of photonic crystal band edge lasers

    DEFF Research Database (Denmark)

    Bernal, Felipe; Christiansen, Mads Brøkner; Gersborg-Hansen, Morten


    We demonstrate optofluidic tuning of polymer photonic crystal band edge lasers with an imposed rectangular symmetry. The emission wavelength depends on both lattice constant and cladding refractive index. The emission wavelength is shown to change 1 nm with a cladding refractive index change of 1......−2. The rectangular symmetry modification alters the emission characteristics of the devices and the relative emission intensities along the symmetry axes depend on cladding refractive index, suggesting a sensor concept based on detection of intensity rather than wavelength....

  12. Degenerate-band-edge engineering inspired by nonlocal transformation optics

    Directory of Open Access Journals (Sweden)

    Moccia Massimo


    Full Text Available We address the engineering of degenerate-band-edge effects in nonlocal metamaterials. Our approach, inspired by nonlocal-transformation-optics concepts, is based on the approximation of analytically-derived nonlocal constitutive “blueprints”. We illustrate the synthesis procedure, and present and validate a possible implementation based on multilayered metamaterials featuring anisotropic constituents. We also elucidate the physical mechanisms underlying our approach and proposed configuration, and highlight the substantial differences with respect to other examples available in the topical literature.

  13. Paired modes of heterostructure cavities in photonic crystal waveguides with split band edges

    DEFF Research Database (Denmark)

    Mahmoodian, Sahand; Sukhorukov, Andrey A.; Ha, Sangwoo


    We investigate the modes of double heterostructure cavities where the underlying photonic crystal waveguide has been dispersion engineered to have two band-edges inside the Brillouin zone. By deriving and using a perturbative method, we show that these structures possess two modes. For unapodized...... cavities, the relative detuning of the two modes can be controlled by changing the cavity length, and for particular lengths, a resonant-like effect makes the modes degenerate. For apodized cavities no such resonances exist and the modes are always non-degenerate....

  14. Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers (United States)

    Yan, Huang; Ziyu, Hu; Xu, Gong; Xiaohong, Shao


    The structural, electronic and photocatalytic properties of five vacancy-containing 2D BiI3 monolayers are investigated by the first-principle calculations. The electronic structures show that the five structures are stable and have comparable binding energies to that of the pristine BiI3 monolayer, and the defects can tune the band gaps. Optical spectra indicate that the five structures retain high absorption capacity for visible light. The spin-orbit coupling (SOC) effect is found to play an important role in the band edge of defective structures, and the VBi and VBi-I3 defective BiI3 monolayers can make absolute band edges straddle water redox potentials more easily.

  15. Engineering the Near-Edge Electronic Structure of SnSe through Strains (United States)

    Wu, Yabei; Xia, Weiyi; Gao, Weiwei; Ren, Wei; Zhang, Peihong


    The discovery of the unprecedented figure of merit Z T of SnSe has sparked a large number of studies on the fundamental physics of this material and further improvement through guided materials design and optimization. Motivated by its rich chemical-bonding characters, unusual multivalley electronic structure, and the sensitivity of the band-edge states to lattice strains, we carry out accurate quasiparticle calculations for the low-temperature phase SnSe under strains. We illustrate how the band-edge states can be engineered by lattice strains, including the size and the nature of the band gap, the positions of the band extrema in the Brillouin zone, and the control of the number of electron and/or hole valleys. The distinct atomic origin and orientation of the wave functions of the different band-edge states dictates the relative shift in their band energy, enabling active control of the near-edge electronic structure of this material. Our work demonstrates that strain engineering is a promising way to manipulate the low-energy electronic structure of SnSe, which can have profound influences on the optical and transport properties of this material.

  16. Band-edge engineering for controlled multi-modal nanolasing in plasmonic superlattices (United States)

    Wang, Danqing; Yang, Ankun; Wang, Weijia; Hua, Yi; Schaller, Richard D.; Schatz, George C.; Odom, Teri W.


    Single band-edge states can trap light and function as high-quality optical feedback for microscale lasers and nanolasers. However, access to more than a single band-edge mode for nanolasing has not been possible because of limited cavity designs. Here, we describe how plasmonic superlattices—finite-arrays of nanoparticles (patches) grouped into microscale arrays—can support multiple band-edge modes capable of multi-modal nanolasing at programmed emission wavelengths and with large mode spacings. Different lasing modes show distinct input-output light behaviour and decay dynamics that can be tailored by nanoparticle size. By modelling the superlattice nanolasers with a four-level gain system and a time-domain approach, we reveal that the accumulation of population inversion at plasmonic hot spots can be spatially modulated by the diffractive coupling order of the patches. Moreover, we show that symmetry-broken superlattices can sustain switchable nanolasing between a single mode and multiple modes.

  17. Effects of surface oxide formation on germanium nanowire band-edge photoluminescence

    Energy Technology Data Exchange (ETDEWEB)

    Minaye Hashemi, Fatemeh Sadat [Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); Laboratoire des Materiaux Semiconducteurs, Ecole Polytechnique Federale de Lausanne, 1015 Lausanne (Switzerland); Thombare, Shruti; Brongersma, Mark L. [Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); Morral, Anna Fontcuberta i [Laboratoire des Materiaux Semiconducteurs, Ecole Polytechnique Federale de Lausanne, 1015 Lausanne (Switzerland); McIntyre, Paul C. [Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); Geballe Laboratory for Advanced Materials, Stanford University, Stanford, California 94305 (United States)


    The effect of intentional surface oxide formation on band-edge photoluminescence (PL) of Ge nanowires was investigated. Thermal oxidation in molecular O{sub 2} was used to produce a surface oxide layer on assemblies of single crystal nanowires grown by the vapor-liquid-solid method. With increasing oxidation of the wires, the band-edge PL associated with the indirect gap transition becomes more intense. X-ray photoelectron spectroscopy confirms the formation of an increasingly GeO{sub 2}-like surface oxide under annealing conditions that enhance the indirect-gap PL, consistent with surface oxide passivation of nonradiative recombination centers initially present on the nanowire surface.

  18. Structural and electronic properties of InPBi alloys (United States)

    Zhang, Xianlong; Lu, Pengfei; Han, Lihong; Yu, Zhongyuan; Chen, Jun; Wang, Shumin


    First-principle calculations have been performed to systematically investigate structural and electronic properties of InPBi alloys. The formation energy of seven different configurations is studied. The strength of covalent bonding largely depends on the strong s-p hybridization among In-5s, P-3p and Bi-6p states. The band gap of InPBi shrinks clearly with the increasing Bi concentration and the band edge shifts when spin-orbit coupling (SOC) is considered. The insertion of Bi atom leads to hybridization of In/P/Bi p states which contributes a lot around Fermi level. In addition, our results show that the biaxial strain is an effective method to tune the electronic properties of the system.

  19. Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification (United States)

    Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.; McNichols, Brett W.; Miller, Elisa M.; Gu, Jing; Nozik, Arthur J.; Sellinger, Alan; Galli, Giulia; Beard, Matthew C.


    Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. We expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.

  20. Band Edge Energetics of Heterostructured Nanorods: Photoemission Spectroscopy and Waveguide Spectroelectrochemistry of Au-Tipped CdSe Nanorod Monolayers. (United States)

    Ehamparam, Ramanan; Pavlopoulos, Nicholas G; Liao, Michael W; Hill, Lawrence J; Armstrong, Neal R; Pyun, Jeffrey; Saavedra, S Scott


    Conduction and valence band energies (ECB, EVB) for CdSe nanorods (NRs) functionalized with Au nanoparticle (NP) tips are reported here, referenced to the vacuum scale. We use (a) UV photoemission spectroscopy (UPS) to measure EVB for NR films, utilizing advanced approaches to secondary electron background correction, satellite removal to enhance spectral contrast, and correction for shifts in local vacuum levels; and (b) waveguide-based spectroelectrochemistry to measure ECB from onset potentials for electron injection into NR films tethered to ITO. For untipped CdSe NRs, both approaches show EVB = 5.9-6.1 eV and ECB = 4.1-4.3 eV. Addition of Au tips alters the NR band edge energies and introduces midgap states, in ways that are predicted to influence the efficiency of these nanomaterials as photoelectrocatalysts. UPS results show that Au tipping shifts EVB closer to vacuum by up to 0.4 eV, shifts the apparent Fermi energy toward the middle of the band gap, and introduces additional states above EVB. Spectroelectrochemical results confirm these trends: Au tipping shifts ECB closer to vacuum, by 0.4-0.6 eV, and introduces midgap states below ECB, which are assigned as metal-semiconductor interface (MSI) states. Characterization of these band edge energies and understanding the origins of MSI states is needed to design energy conversion systems with proper band alignment between the light absorbing NR, the NP catalyst, and solution electron donors and acceptors. The complementary characterization protocols presented here should be applicable to a wide variety of thin films of heterogeneous photoactive nanomaterials, aiding in the identification of the most promising material combinations for photoelectrochemical energy conversion.

  1. Interfacial band-edge engineered TiO2 protection layer on Cu2O photocathodes for efficient water reduction reaction (United States)

    Choi, Jaesuk; Song, Jun Tae; Jang, Ho Seong; Choi, Min-Jae; Sim, Dong Min; Yim, Soonmin; Lim, Hunhee; Jung, Yeon Sik; Oh, Jihun


    Photoelectrochemical (PEC) water splitting has emerged as a potential pathway to produce sustainable and renewable chemical fuels. Here, we present a highly active Cu2O/TiO2 photocathode for H2 production by enhancing the interfacial band-edge energetics of the TiO2 layer, which is realized by controlling the fixed charge density of the TiO2 protection layer. The band-edge engineered Cu2O/TiO2 (where TiO2 was grown at 80 °C via atomic layer deposition) enhances the photocurrent density up to -2.04 mA/cm2 at 0 V vs. RHE under 1 sun illumination, corresponding to about a 1,200% enhancement compared to the photocurrent density of the photocathode protected with TiO2 grown at 150 °C. Moreover, band-edge engineering of the TiO2 protection layer prevents electron accumulation at the TiO2 layer and enhances both the Faraday efficiency and the stability for hydrogen production during the PEC water reduction reaction. This facile control over the TiO2/electrolyte interface will also provide new insight for designing highly efficient and stable protection layers for various other photoelectrodes such as Si, InP, and GaAs. [Figure not available: see fulltext.

  2. Surface sensing behavior and band edge properties of AgAlS2: Experimental observations in optical, chemical, and thermoreflectance spectroscopy

    Directory of Open Access Journals (Sweden)

    Ching-Hwa Ho


    Full Text Available Optical examination of a chaocogenide compound AgAlS2 which can spontaneously transfer to a AgAlO2 oxide has been investigated by thermoreflectance (TR spectroscopy herein. The single crystals of AgAlS2 were grown by chemical vapor transport (CVT method using ICl3 as a transport agent sealed in evacuated quartz tubes. The as-grown AgAlS2 crystals essentially possess a transparent and white color in vacuum. The crystal surface of AgAlS2 becomes darkened and brownish when putting AgAlS2 into atmosphere for reacting with water vapor or hydrogen gas. Undergoing the chemical reaction process, oxygen deficient AgAlO2-2x with brownish and reddish-like color on surface of AgAlS2 forms. The transition energy of deficient AgAlO2-2x was evaluated by TR experiment. The value was determined to be ∼2.452 eV at 300 K. If the sample is kept dry and moved away from moisture, AgAlS2 crystal can stop forming more deficient AgAlO2-2x surface oxides. The experimental TR spectra for the surface-reacted sample show clearly two transition features at EW=2.452 eV for deficient AgAlO2-2x and EU=3.186 eV for AgAlS2, respectively. The EU transition belongs to direct band-edge exciton of AgAlS2. Alternatively, for surface-oxidation process of AgAlS2 lasting for a long time, a AgAlO2 crystal with yellowish color will eventually form. The TR measurements show mainly a ground-state band edge exciton of E OX 1 detected for AgAlO2. The energy was determined to be E OX 1=2.792 eV at 300 K. The valence-band electronic structure of AgAlS2 has been detailed characterized using polarized-thermoreflectance (PTR measurements in the temperature range between 30 and 340 K. Physical chemistry behaviors of AgAlS2 and AgAlO2 have been comprehensively studied via detailed analyses of PTR and TR spectra. Based on the experimental analyses, optical and chemical behaviors of the AgAlS2 crystals under atmosphere are realized. A possible optical-detecting scheme for using AgAlS2 as a humidity

  3. Atom-atom interactions around the band edge of a photonic crystal waveguide. (United States)

    Hood, Jonathan D; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E; Kimble, H J


    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields [Formula: see text] outside the bandgap to localized fields [Formula: see text] within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the [Formula: see text] line of atomic cesium for [Formula: see text] atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

  4. Atom–atom interactions around the band edge of a photonic crystal waveguide (United States)

    Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.


    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e−κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom–atom interactions to a regime where dispersive atom–atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1 line of atomic cesium for N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom–atom interactions with low dissipation into the guided mode. PMID:27582467

  5. Ultra-Efficient Thermophotovoltaics Exploiting Spectral Filtering by the Photovoltaic Band-Edge

    CERN Document Server

    Ganapati, Vidya; Yablonovitch, Eli


    Thermophotovotaics convert thermal radiation from local heat sources to electricity. A new breakthrough in creating highly efficient thin-film solar cells can potentially enable thermophotovoltaic systems with unprecedented high efficiency. The current 28.8% single-junction solar efficiency record, by Alta Devices, was achieved by recognizing that a good solar cell needs to reflect infrared band-edge radiation at the back surface, to effectively recycle infrared luminescent photons. The effort to reflect band-edge luminescence in solar cells has serendipitously created the technology to reflect all infrared wavelengths, which can revolutionize thermophotovoltaics. We have never before had such high back reflectivity for sub-bandgap radiation, permitting step-function spectral control for the first time. Thus, contemporary efficiency advances in solar photovoltaic cells create the possibility of realizing a $>50\\%$ efficient thermophotovoltaic system.

  6. Plasmonic band edge effects on the transmission properties of metal gratings

    Directory of Open Access Journals (Sweden)

    D. de Ceglia


    Full Text Available We present a detailed analysis of the optical properties of one-dimensional arrays of slits in metal films. Although enhanced transmission windows are dominated by Fabry-Perot cavity modes localized inside the slits, the periodicity introduces surface modes that can either enhance or inhibit light transmission. We thus illustrate the interaction between cavity modes and surface modes in both finite and infinite arrays of slits. In particular we study a grating that clearly separates surface plasmon effects from Wood-Rayleigh anomalies. The periodicity of the grating induces a strong plasmonic band gap that inhibits coupling to the cavity modes for frequencies near the center of the band gap, thereby reducing the transmission of the grating. Strong field localization at the high energy plasmonic band edge enhances coupling to the cavity modes while field localization at the low energy band edge leads to weak cavity coupling and reduced transmission.

  7. Electronic Structure of Germanium Nanocrystal Films Probed with Synchrotron Radiation

    Energy Technology Data Exchange (ETDEWEB)

    Bostedt, C


    The fundamental structure--property relationship of semiconductor quantum dots has been investigated. For deposited germanium nanocrystals strong quantum confinement effects have been determined with synchrotron radiation based x-ray absorption and photoemission techniques. The nanocrystals are condensed out of the gas phase with a narrow size distribution and subsequently deposited in situ onto various substrates. The particles are crystalline in the cubic phase with a structurally disordered surface shell and the resulting film morphology depends strongly on the substrate material and condition. The disordered surface region has an impact on the overall electronic structure of the particles. In a size-dependent study, the conduction and valence band edge of germanium nanocrystals have been measured for the first time and compared to the bulk crystal. The band edges move to higher energies as the particle size is decreased, consistent with quantum confinement theory. To obtain a more accurate analysis of confinement effects in the empty states, a novel analysis method utilizing an effective particle size for the x-ray absorption experiment, which allows a deconvolution of absorption edge broadening effects, has been introduced. Comparison of the present study to earlier studies on silicon reveals that germanium exhibits stronger quantum confinement effects than silicon. Below a critical particle size of 2.3 {+-} 0.7 nm, the band gap of germanium becomes larger than that of silicon--even if it is the opposite for bulk materials. This result agrees phenomenologically with effective mass and tight binding theories but contradicts the findings of recent pseudopotential calculations. The discrepancy between theory and experiments is attributed to the differences in the theoretical models and experimental systems. The experimentally observed structural disorder of the particle surface has to be included in the theoretical models.

  8. Ultra-Efficient Thermophotovoltaics Exploiting Spectral Filtering by the Photovoltaic Band-Edge


    Ganapati, Vidya; Xiao, T. Patrick; Yablonovitch, Eli


    Thermophotovotaics convert thermal radiation from local heat sources to electricity. A new breakthrough in creating highly efficient thin-film solar cells can potentially enable thermophotovoltaic systems with unprecedented high efficiency. The current 28.8% single-junction solar efficiency record, by Alta Devices, was achieved by recognizing that a good solar cell needs to reflect infrared band-edge radiation at the back surface, to effectively recycle infrared luminescent photons. The effor...

  9. Characterization of the Electronic Structure of Silicon Nanoparticles Using X-ray Absorption and Emission

    Energy Technology Data Exchange (ETDEWEB)

    Vaverka, April Susan Montoya [Univ.of California, Davis, CA (United States)


    Resolving open questions regarding transport in nanostructures can have a huge impact on a broad range of future technologies such as light harvesting for energy. Silicon has potential to be used in many of these applications. Understanding how the band edges of nanostructures move as a function of size, surface termination and assembly is of fundamental importance in understanding the transport properties of these materials. In this thesis work I have investigated the change in the electronic structure of silicon nanoparticle assemblies as the surface termination is changed. Nanoparticles are synthesized using a thermal evaporation technique and sizes are determined using atomic force microscopy (AFM). By passivating the particles with molecules containing alcohol groups we are able to modify the size dependent band edge shifts. Both the valence and conduction bands are measured using synchrotron based x-ray absorption spectroscopy (XAS) and soft x-ray fluorescence (SXF) techniques. Particles synthesized via recrystallization of amorphous silicon/SiO2 multilayers of thicknesses below 10 nm are also investigated using the synchrotron techniques. These samples also show quantum confinement effects but the electronic structure is different from those synthesized via evaporation methods. The total bandgap is determined for all samples measured. The origins of these differences in the electronic structures are discussed.

  10. Structural and electronic properties of monolayer group III monochalcogenides (United States)

    Demirci, S.; Avazlı, N.; Durgun, E.; Cahangirov, S.


    We investigate the structural, mechanical, and electronic properties of the two-dimensional hexagonal structure of group III-VI binary monolayers, M X (M =B , Al, Ga, In and X =O , S, Se, Te) using first-principles calculations based on the density functional theory. The structural optimization calculations and phonon spectrum analysis indicate that all of the 16 possible binary compounds are thermally stable. In-plane stiffness values cover a range depending on the element types and can be as high as that of graphene, while the calculated bending rigidity is found to be an order of magnitude higher than that of graphene. The obtained electronic band structures show that M X monolayers are indirect band-gap semiconductors. The calculated band gaps span a wide optical spectrum from deep ultraviolet to near infrared. The electronic structure of oxides (M O ) is different from the rest because of the high electronegativity of oxygen atoms. The dispersions of the electronic band edges and the nature of bonding between atoms can also be correlated with electronegativities of constituent elements. The unique characteristics of group III-VI binary monolayers can be suitable for high-performance device applications in nanoelectronics and optics.

  11. The use of bulk states to accelerate the band edge statecalculation of a semiconductor quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Vomel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques,Osni A.; Dongarra, Jack J.


    We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations.

  12. Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Arca, Elisabetta [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Fioretti, Angela [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lany, Stephan [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Tamboli, Adele C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Teeter, Glenn R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Melamed, Celeste [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Pan, Jie [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wood, Kevin [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Toberer, Eric [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Zakutayev, Andriy A [National Renewable Energy Laboratory (NREL), Golden, CO (United States)


    ZnSnN2 (ZTN) has been proposed as a new earth abundant absorber material for PV applications. While carrier concentration has been reduced to values suitable for device implementation, other properties such as ionization potential, electron affinity and work function are not known. Here, we experimentally determine the value of ionization potential (5.6 eV), electron affinity (4.1 eV) and work function (4.4 eV) for ZTN thin film samples with Zn cation composition Zn/(Zn+Sn) = 0.56 and carrier concentration n = 2x10^19 cm^-3. Using both experimental and theoretical results, we build a model to simulate the device performance of a ZTN/Mg:CuCrO2 solar cell, showing a potential efficiency of 23% in the limit of no defects present. We also investigate the role of band tails and recombination centers on the cell performance. In particular device simulations show that band tails are highly detrimental to the cell efficiency, and recombination centers are a major limitation if present in concentration comparable to the net carrier density. The effect of the position of the band edges of the p-type junction partner was assessed too. Through this study, we determine the major bottlenecks for the development of ZTN-based solar cell and identify avenues to mitigate them.

  13. Change In The Electronic Structure And Optical Absorption Of Cuprate Delafossites Via B-site Alloying (United States)

    Beesley, Ramon; Panapitiya, Gihan; Lewis, James; Lewis Group Team

    Delafossite oxides are a family of materials with the form ABO2 , where the A-site is a monovalent cation (Cu , Ag , Au) and the B-site is a trivalent cation (Ga , Al , In). Delafossites typically have a wide optical band gap, this band gap may be tuned by adding a second B-site element forming an AB(1- x) 1B(x)2O2 alloy. We investigate changes in the electronic structure of CuAlO2 , CuGaO2 , and CuInO2 when alloyed with CuFeO2 . Using the FIREBALL program to optimize the atomic structure, calculate the total and partial density of states, calculate the valence band edge for each alloy level, and investigate the clustering factor of the second B-site atom, it is found that alloying with Fe creates midgap states caused by Fe - O interactions. From the partial density of state, each type of atoms contribution to the change in the valence band edge can be seen. Observed changes to the materials include increased optical absorption in the visible range, and symmetry breaking because of the deformation in the crystal structure. The CuFeO2 alloying percentages range from 0-5%. We are synthesizing these alloys to experimentally verify the changes in the optical absorption spectra.

  14. Near Band Edge Emission by Free Exciton Decay and Intrinsic Ferromagnetic Ordering of Cu-Doped SnO2 Hollow Nanofibers. (United States)

    Mohanapriya, P; Jaya, N Victor


    High quality nanocrystalline pristine and Cu-doped SnO2 hollow nanofibers were successfully prepared through simple and effective electrospinning technique. Nanofibers calcined at 600 °C for 3 h were characterized with different analytical techniques such as X-ray diffraction (XRD), Transmission electron Microscope (TEM) and Vibrating sample magnetometer (VSM). Observed TEM images and XRD patterns were corroborate to the formation of tetragonal crystalline SnO2 hollow nanofibers with rutile phase. Excellent optical behaviour was observed for Cu-doped SnO2. Highly intense near band edge emission at 3.58 eV for Cu-doped SnO2 evidences the free exciton decay process in the hollow nanofibers. For the first time we have reported here the near band edge PL emission in Cu-doped SnO2 tubular hollow nanostructure. This study substantiates that material potential for UV-lasing application. In addition to the above, magnetic measurement ascribes that Cu-doped SnO2 exhibit the intrinsic room temperature ferromagnetism within the low field strength. The occurrence of ferromagnetism in Cu-doped SnO2 is directly related to the p-d ferromagnetic exchange coupling between the local magnetic moment of Cu2+ and the polarized valence electrons of surrounding oxygen. Over all this study provides the primary information about tunable multifunctionality of SnO2 hollow nanostructures by adding the non-magnetic Cu ions.

  15. Soft X-ray spectroscopy of single sized CdS nanocrystals: size confinement and electronic structure (United States)

    Lüning, J.; Rockenberger, J.; Eisebitt, S.; Rubensson, J.-E.; Karl, A.; Kornowski, A.; Weller, H.; Eberhardt, W.


    Soft X-ray spectroscopy of CdS nanocrystals within their crystalline superlattice allows to relate unambiguously, changes of the electronic structure with the particle size and shape which is known from single crystal X-ray diffraction. We find that the valence and conduction band edge shift contribute to the same extent to the total band gap opening of about 2 eV with respect to CdS bulk as the particle size decreases to 10 Å. Taking a finite height of the potential walls into account, we can reproduce these results within an effective mass approximation model.

  16. First-principle simulations of electronic structure in semicrystalline polyethylene (United States)

    Moyassari, A.; Unge, M.; Hedenqvist, M. S.; Gedde, U. W.; Nilsson, F.


    In order to increase our fundamental knowledge about high-voltage cable insulation materials, realistic polyethylene (PE) structures, generated with a novel molecular modeling strategy, have been analyzed using first principle electronic structure simulations. The PE structures were constructed by first generating atomistic PE configurations with an off-lattice Monte Carlo method and then equilibrating the structures at the desired temperature and pressure using molecular dynamics simulations. Semicrystalline, fully crystalline and fully amorphous PE, in some cases including crosslinks and short-chain branches, were analyzed. The modeled PE had a structure in agreement with established experimental data. Linear-scaling density functional theory (LS-DFT) was used to examine the electronic structure (e.g., spatial distribution of molecular orbitals, bandgaps and mobility edges) on all the materials, whereas conventional DFT was used to validate the LS-DFT results on small systems. When hybrid functionals were used, the simulated bandgaps were close to the experimental values. The localization of valence and conduction band states was demonstrated. The localized states in the conduction band were primarily found in the free volume (result of gauche conformations) present in the amorphous regions. For branched and crosslinked structures, the localized electronic states closest to the valence band edge were positioned at branches and crosslinks, respectively. At 0 K, the activation energy for transport was lower for holes than for electrons. However, at room temperature, the effective activation energy was very low (˜0.1 eV) for both holes and electrons, which indicates that the mobility will be relatively high even below the mobility edges and suggests that charge carriers can be hot carriers above the mobility edges in the presence of a high electrical field.

  17. Theoretical and experimental investigation of the atomic and electronic structures at the 4 H -SiC(0001 )/SiO2 interface (United States)

    Ono, Tomoya; Kirkham, Christopher James; Saito, Shoichiro; Oshima, Yoshifumi


    Density functional theory calculations are carried out to investigate the atomic and electronic structures of the 4 H -SiC(0001 )/SiO2 interface. We find two characteristic interface atomic structures in scanning transmission electron microscopy images: One is an interface in which the density of atoms at the first interfacial SiC bilayer is greater than that in the SiC substrate, while the other is an interface where the density of atoms at the first interfacial SiC bilayer is lower. Density functional theory calculations reveal that the difference in the scanning transmission electron microscopy images is a reflection of the atomic structures of these two interfaces. In addition, it has been reported that the floating states, which appear at the conduction band edge of a 4 H -SiC(0001 )/SiO2 interface, affect the electronic structure of the interface and cause marked scattering of the electrons flowing along the interface [S. Iwase, C. J. Kirkham, and T. Ono, Phys. Rev. B 95, 041302(R) (2017), 10.1103/PhysRevB.95.041302]. Interestingly, we find that the floating states do not appear at the conduction band edge of one of the two interfaces. These results provide physical insights into understanding and controlling the electronic structure and carrier mobility of electronic devices using wide-band-gap semiconductors.

  18. Largely enhanced near band edge emission of ultrathin zinc oxide nanowire/gold nanoparticles composites by surface plasmon resonance (United States)

    Li, Lei; Wang, Chenying; Han, Feng; Yang, Shuming; Jing, Weixuan; Jiang, Zhuangde


    Ultrathin zinc oxide nanowires with diameter less than 50 nm were synthesized by polyethyleneimine assisted solution method. Zinc oxide nanowire near band edge emission was enhanced obviously by gold nanoparticles coating, and a max 26 times enhancement was realized. The defects caused visible light emission was also quenched to noise level when gold was deposited more than 10 s. The large near band edge emission enhancement was caused by surface plasmon resonance mediated luminescent energy transfer, which absorbed the visible light energy and transferred to the near band edge emission. The large surface to volume ratio enhanced the coupling strength between gold nanoparticles and ultrathin zinc oxide nanowires. This research provide a method to improve the luminescent efficiency of zinc oxide nanowires.

  19. Electron Structure of Francium (United States)

    Koufos, Alexander


    This talk presents the first calculations of the electronic structure of francium for the bcc, fcc and hcp structures, using the Augmented Plane Wave (APW) method in its muffin-tin and linearized general potential forms. Both the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA), were used to calculate the electronic structure and total energy of francium (Fr). The GGA and LDA both found the total energy of the hcp structure slightly below that of the fcc and bcc structure, respectively. This is in agreement with similar results for the other alkali metals using the same methodology. The equilibrium lattice constant, bulk modulus and superconductivity parameters were calculated. We found that under pressures, in the range of 1-5 GPa, Fr could be a superconductor at a critical temperature of about 4K.

  20. Probing the band structure and local electronic properties of low-dimensional semiconductor structures (United States)

    Walrath, Jenna Cherie

    Low-dimensional semiconductor structures are important for a wide variety of applications, and recent advances in nanoscale fabrication are paving the way for increasingly precise nano-engineering of a wide range of materials. It is therefore essential that the physics of materials at the nanoscale are thoroughly understood to unleash the full potential of nanotechnology, requiring the development of increasingly sophisticated instrumentation and modeling. Of particular interest is the relationship between the local density of states (LDOS) of low-dimensional structures and the band structure and local electronic properties. This dissertation presents the investigation of the band structure, LDOS, and local electronic properties of nanostructures ranging from zero-dimensional (0D) quantum dots (QDs) to two-dimensional (2D) thin films, synthesizing computational and experimental approaches including Poisson-Schrodinger band structure calculations, scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and scanning thermoelectric microscopy (SThEM). A method is presented for quantifying the local Seebeck coefficient (S) with SThEM, using a quasi-3D conversion matrix approach to directly convert temperature gradient-induced voltages S. For a GaAs p-n junction, the resulting S-profile is consistent with that computed using the free carrier concentration profile. This combined computational-experimental approach is expected to enable nanoscale measurements of S across a wide variety of heterostructure interfaces. The local carrier concentration, n, is profiled across epitaxial InAs/GaAs QDs, where SThEM is used to profile the temperature gradient-induced voltage, which is converted to a profile of the local S and finally to an n profile. The S profile is converted to a conduction band-edge profile and compared with Poisson-Schrodinger band-edge simulations. The combined computational-experimental approach suggests a reduced n in the QD center in

  1. The near band edge photoluminescence of cubic GaN epilayers (United States)

    As, D. J.; Schmilgus, F.; Wang, C.; Schöttker, B.; Schikora, D.; Lischka, K.


    The near band edge photoluminescence (PL) of cubic GaN epilayers grown by radio frequency (rf) plasma-assisted molecular beam epitaxy on (100) GaAs is measured. Since the PL is excited with an unfocused laser beam it resembles the layer properties rather than the properties of micron-size inclusions or micro crystals. The low temperature PL spectra show well separated lines at 3.26 and 3.15 eV which are due to excitonic and donor-acceptor pair transitions (donor binding energy 25 meV, acceptor binding energy 130 meV). No emission above the band gap of the cubic phase is detected. PL results are confirmed by x-ray diffraction and atomic force microscopy which reveal only negligible contributions from hexagonal inclusions and micron size single crystals. The room temperature PL consists of an emission band at about 3.21 eV with a full width at half maximum of 117 meV.

  2. The electronic structures of solids

    CERN Document Server

    Coles, B R


    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  3. Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

    Directory of Open Access Journals (Sweden)

    Falko Schmidt


    Full Text Available We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3 in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.

  4. Quantum confinement induced shift in energy band edges and band gap of a spherical quantum dot (United States)

    Borah, P.; Siboh, D.; Kalita, P. K.; Sarma, J. K.; Nath, N. M.


    We have proposed and validated an ansatz as effective potential for confining electron/hole within a spherical quantum dot in order to understand quantum confinement and its consequences associated with energy states and band gap of Spherical Quantum Dots. Within effective mass approximation formalism, we have considered an ansatz incorporating a conjoined harmonic oscillator and Coulomb interaction as the effective potential for confining an electron or a hole within a spherical quantum dot and by employing appropriate boundary conditions, we have calculated the shifts in energy of minimum of conduction band (CBM) and maximum of valence band (VBM) with respect to size of spherical quantum dots. We have also determined the quantum confinement induced shift in band gap energy of spherical quantum dots. In order to verify our theoretical predictions as well as to validate our ansatz, we have performed phenomenological analysis in comparison with available experimental results for quantum dots made of CdSe and observe a very good agreement in this regard. Our experimentally consistent theoretical results also help in mapping the probability density of electron and hole inside a spherical quantum dot. The consistency of our results with available experimental data signifies the capability as well as applicability of the ansatz for the effective confining potential to have reasonable information in the study of real nano-structured spherical systems.

  5. Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2 (United States)

    Wu, Maokun; Yao, Xiaolong; Hao, Yuan; Dong, Hong; Cheng, Yahui; Liu, Hui; Lu, Feng; Wang, Weichao; Cho, Kyeongjae; Wang, Wei-Hua


    Utilizing first-principles calculations, the electronic structures, magnetic properties and band alignments of monolayer MoS2 doped by 3d transition metal atoms have been investigated. It is found that in V, Cr, Mn, Fe-doped monolayers, the nearest neighboring S atoms (SNN) are antiferromagnetically polarized with the doped atoms. While in Co, Ni, Cu, Zn-doped systems, the SNN are ferromagnetically coupled with the doped atoms. Moreover, the nearest neighboring Mo atoms also demonstrate spin polarization. Compared with pristine monolayer MoS2, little change is found for the band edges' positions in the doped systems. The Fermi level is located in the spin-polarized impurity bands, implying a half-metallic state. These results provide fundamental insights for doped monolayer MoS2 applying in spintronic, optoelectronic and electronic devices.

  6. Calculations of Energy Shift of the Conduction Band-Edge in Doped and Compensated GaP


    Endo, Tamio; Itoh, Nobuhiko; Okino, Yasushi; 遠藤, 民生; 伊藤, 伸彦; 沖野, 祥[他


    The energy shifts of the parabolic conduction band-edge at 77 and 300K with doping the Te-donor in GaP were calculated in the nondegenerate system for the two cases ; unintentional and intentional compensations, using the two models proposed by Hwang abd by Mahan. The total parabolic shift △EM(△EH), and the contributions of the exchangeinteraction △μex(△Ee) and of the Coulomb interaction △μed(△Ec) calculated by the Mahan's model (Hwang's model), increase with increasing donor concentration in...

  7. Socorro Electronic Structure Software

    Energy Technology Data Exchange (ETDEWEB)


    Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.

  8. Direct measurement of band edge discontinuity in individual core-shell nanowires by photocurrent spectroscopy. (United States)

    Chen, Guannan; Sun, Guan; Ding, Yujie J; Prete, Paola; Miccoli, Ilio; Lovergine, Nico; Shtrikman, Hadas; Kung, Patrick; Livneh, Tsachi; Spanier, Jonathan E


    Group III-V coaxial core-shell semiconducting nanowire heterostructures possess unique advantages over their planar counterparts in logic, photovoltaic, and light-emitting devices. Dimensional confinement of electronic carriers and interface complexity in nanowires are known to produce local electronic potential landscapes along the radial direction that deviate from those along the normal to planar heterojunction interfaces. However, understanding of selected electronic and optoelectronic carrier transport properties and device characteristics remains lacking without a direct measurement of band alignment in individual nanowires. Here, we report on, in the GaAs/AlxGa1-xAs and GaAs/AlAs core-shell nanowire systems, how photocurrent and photoluminescence spectroscopies can be used together to construct a band diagram of an individual heterostructure nanowire with high spectral resolution, enabling quantification of conduction band offsets.

  9. Evidence of Silicon Band-Edge Emission Enhancement When Interfaced with SiO2:Er Films (United States)

    Abedrabbo, S.; Fiory, A. T.; Ravindra, N. M.


    Nearly two-orders of magnitude increase in room-temperature band-to-band (1.067 eV) infrared emission from crystalline silicon, coated with erbium-doped sol-gel films, have been achieved. Phonon-assisted band-to-band emission from coated and annealed p-Si is strongest for the sample annealed at 700°C. In this paper, evidence of the origin of the emission band from the band edge recombination activities is established. Enhancement of radiative recombination of free carriers is reasoned by stresses at the interface due to the annealed sol-gel-deposited silica. Comparative studies with other strained silicon samples are presented.

  10. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt


    .149 Ryd, respectively, relative to the s band, give the best possible agreement. Under increasing pressure the s and p electrons are found to transfer into the d band, and Ca undergoes metal-semimetal-metal electronic transitions. Calculations of the bandstructure and the electronic pressure, including......The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure...


    African Journals Online (AJOL)


    Dec 31, 2012 ... STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE. INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. A. Sekkal1* and A. Benzair2. 1Laboratoire d'Etude et Prédiction de Matériaux, Unité de Recherche Matériaux et Energies. Renouvelables, Département ...

  12. Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO (United States)

    Lv, Ying-bo; Dai, Ying; Yang, Kesong; Zhang, Zhenkui; Wei, Wei; Guo, Meng; Huang, Baibiao


    Recent experiments reported fascinating phenomenon of photoluminescence (PL) blueshift in Ge-doped ZnO. To understand it, we examined the structural, electronic and optical properties of Ge-doped ZnO (ZnO:Ge) systematically by means of density functional theory calculations. Our results show that Ge atoms tend to cluster in heavily doped ZnO. Ge clusters can limit the conductivity of doped ZnO but reinforce the near-band-edge emission. The substitutional Ge for Zn leads to Fermi level pinning in the conduction band, which indicates Ge-doped ZnO is of n-type conductivity character. It is found that the delocalized Ge 4s states hybridize with conduction band bottom, and is dominant in the region near the Fermi level, suggesting that Ge-4s states provides major free carriers in ZnO:Ge crystal. The observed blueshift of PL in Ge-doped ZnO originates from the electron transition energy from the valence band to the empty levels above Fermi level larger than the gap of undoped ZnO. The electron transition between the gap states induced by oxygen vacancy and conduction band minimum may be the origin of the new PL peak at 590 nm.

  13. Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study. (United States)

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo


    We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and two phases of ice are studied as benchmark cases. The hydrogen-bond energy depends on the balance between Fock exchange and vdW interactions. Moreover, the energetic competition between extended and compact structural motifs is found to be well described by theory provided vdW interactions are accounted for. Applied to the hydrogen-bond network of liquid water, the dispersion interactions favor more compact structural motifs, bring the density closer to the experimental value, and improve the agreement with experimental observables such as radial distribution functions. The description of the self-diffusion coefficient is also found to improve upon the combined consideration of Fock exchange and vdW interactions. The band gap and the band edges are found to agree with experiment within 0.1 eV.

  14. Spin-polarized electronic structure of the Ni(001) surface and thin films

    DEFF Research Database (Denmark)

    Jepsen, O.; Madsen, J.; Andersen, O. K.


    of the five-layer film is used to calculate the electronic structure of a 13-layer film. The theoretical work function of 5.4 eV agrees well with the experimental value of 5.2 eV. The calculated spin moments are ordered ferromagnetically in all the films considered, and the moments of the atoms in the surface...... of the magnetic moment at the surface is mainly of d(x2-y2) character. The calculated 4s contribution to the hyperfine field changes sign and becomes positive in the outermost layer. Near k=0, between the Fermi level and the d-band edge (which lies 0.3 eV below the Fermi level), we find no majority-spin surface...... states that can explain the sign reversal of the electron spin polarization near threshold. This supports the suggestion by Liebsch that, in photoemission experiments on Ni, correlation effects make the majority-spin bands appear higher in energy. With such an adjustment of our energy bands we are able...

  15. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Jorgensen, Poul


    Ab initio quantum chemistry is increasingly paired with computational methods to solve intractable problems in chemistry and molecular physics. Now in a paperback edition, this comprehensive and technical work covers all the important aspects of modern molecular electronic-structure theory, clearly explaining quantum-mechanical methods and applications to molecular equilibrium structure, atomization energies, and reaction enthalpies. Extensive numerical examples illustrate each method described. An excellent resource for researchers in quantum chemistry and anyone interested in the theory and its applications.

  16. Wavelength-tuned light emission via modifying the band edge symmetry: Doped SnO2 as an example

    KAUST Repository

    Zhou, Hang


    We report the observation of ultraviolet photoluminescence and electroluminescence in indium-doped SnO2 thin films with modified "forbidden" bandgap. With increasing indium concentration in SnO 2, dominant visible light emission evolves into the ultraviolet regime in photoluminescence. Hybrid functional first-principles calculations demonstrate that the complex of indium dopant and oxygen vacancy breaks "forbidden" band gap to form allowed transition states. Furthermore, undoped and 10% indium-doped SnO2 layers are synthesized on p-type GaN substrates to obtain SnO2-based heterojunction light-emitting diodes. A dominant visible emission band is observed in the undoped SnO 2-based heterojunction, whereas strong near-ultraviolet emission peak at 398 nm is observed in the indium-doped SnO2-based heterojunction. Our results demonstrate an unprecedented doping-based approach toward tailoring the symmetry of band edge states and recovering ultraviolet light emission in wide-bandgap oxides. © 2014 American Chemical Society.

  17. Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations (United States)

    Li, Sen; Zhang, Chao; Min, Fanfei; Dai, Xing; Pan, Chengling; Cheng, Wei


    First-principles calculations are performed to investigate the crystal and electronic structures of BiOF crystal and its oxygen vacancy BiO7/8F. By analyzing the energy band structures, the total density of states and the partial densities of states, it is found that the band gaps for the perfect BiOF and BiO7/8F are 3.12 and 2.65 eV, respectively, which are smaller than the experiment value of 3.64 eV. There is a new electronic state within the forbidden band in the BiO7/8F, which could serve as a capture center for excited electrons, consequently improves the effective separation of electron-hole pairs, and makes the optical absorption band edge red shift. The calculated results demonstrate that the BiOF crystal and its oxygen vacancy BiO7/8F could be the potential application as photocatalytic semiconductor materials.

  18. Electronic structure and photocatalytic activity of wurtzite Cu–Ga–S nanocrystals and their Zn substitution

    KAUST Repository

    Kandiel, Tarek


    Stoichiometric and gallium-rich wurtzite Cu-Ga-S ternary nanocrystals were synthesized via a facile solution-based hot injection method using 1-dodecanethiol as a sulfur source. The use of 1-dodecanethiol was found to be essential not only as a sulfur source but also as a structure-directing reagent to form a metastable wurtzite structure. In addition, the substitution of zinc in the wurtzite gallium-rich Cu-Ga-S nanocrystals was also investigated. The obtained nanocrystals were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), diffuse reflectance spectroscopy (DRS), photoluminescence (PL), and inductively coupled plasma atomic emission spectroscopy (ICP-OES). Electronic structures of pristine and the Zn-substituted Cu-Ga-S system were investigated using density functional theory (DFT) with HSE06 exchange-correlation functional. The calculated bandgaps accurately reflect the measured ones. The allowed electronic transitions occur upon the photon absorption from the (Cu + S) band towards the (Ga + S) one. The Zn substitution was found not to contribute to the band edge structure and hence altered the bandgaps only slightly, the direct transition nature remaining unchanged with the Zn substitution. The photocatalytic activities of H2 evolution from an aqueous Na2S/Na2SO3 solution under visible-light illumination on the synthesized nanocrystals were investigated. While the stoichiometric CuGaS2 exhibited negligible activity, the gallium-rich Cu-Ga-S ternary nanocrystals displayed reasonable activity. The optimum Zn substitution in the gallium-rich Cu-Ga-S ternary nanocrystals enhanced the H2 evolution rate, achieving an apparent quantum efficiency of >6% at 400 nm. © 2015 The Royal Society of Chemistry.

  19. Effects of adsorbed pyridine derivatives and ultrathin atomic-layer-deposited alumina coatings on the conduction band-edge energy of TiO2 and on redox-shuttle-derived dark currents. (United States)

    Katz, Michael J; Vermeer, Michael J D; Farha, Omar K; Pellin, Michael J; Hupp, Joseph T


    Both the adsorption of t-butylpyridine and the atomic-layer deposition of ultrathin conformal coatings of insulators (such as alumina) are known to boost open-circuit photovoltages substantially for dye-sensitized solar cells. One attractive interpretation is that these modifiers significantly shift the conduction-edge energy of the electrode, thereby shifting the onset potential for dark current arising from the interception of injected electrons by solution-phase redox shuttle components such as Co(phenanthroline)(3)(3+) and triiodide. For standard, high-area, nanoporous photoelectrodes, band-edge energies are difficult to measure directly. In contrast, for flat electrodes they are readily accessible from Mott-Schottky analyses of impedance data. Using such electrodes (specifically TiO(2)), we find that neither organic nor inorganic electrode-surface modifiers shift the conduction-band-edge energy sufficiently to account fully for the beneficial effects on electrode behavior (i.e., the suppression of dark current). Additional experiments reveal that the efficacy of ultrathin coatings of Al(2)O(3) arises chiefly from the passivation of redox-catalytic surface states. In contrast, adsorbed t-butylpyridine appears to suppress dark currents mainly by physically blocking access of shuttle molecules to the electrode surface. Studies with other derivatives of pyridine, including sterically and/or electronically diverse derivatives, show that heterocycle adsorption and the concomitant suppression of dark current does not require the coordination of surface Ti(IV) or Al(III) atoms. Notably, the favorable (i.e., negative) shifts in onset potential for the flow of dark current engendered by organic and inorganic surface modifiers are additive. Furthermore, they appear to be largely insensitive to the identity of shuttle molecules.

  20. Electronic structure of antibiotic erythromycin (United States)

    Novak, Igor; Kovač, Branka


    The electronic structure of erythromycin A (ERYMA) molecule has been studied by UV photoelectron spectroscopy and assigned (in the low ionization energy region only) by empirical arguments. The two orbitals with highest energy (lowest ionization energy) are localized on the nitrogen of the desosamine sugar functional group and on the ester group of macrolide (lactone) ring. We discuss how these orbital energies can help to rationalize the known mode of binding of ERYMA to their biological receptors.

  1. Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study (United States)

    Ghosh, Anima; Thangavel, R.


    In present work, the electronic structure and optical properties of the FeX2 (X = S, Se, Te) compounds have been evaluated by the density functional theory based on the scalar-relativistic full potential linear augmented plane wave method via Wien2K. From the total energy calculations, it has been found that all the compounds have direct band nature, which determined by iron 3 d states at valance band edge and anion p dominated at conduction band at Γ-point and the fundamental band gap between the valence band and conduction band are estimated 1.40, 1.02 and 0.88 eV respectively with scissor correction for FeS2, FeSe2 and FeTe2 which are close to the experimental values. The optical properties such as dielectric tensor components and the absorption coefficient of these materials are determined in order to investigate their usefulness in photovoltaic applications.

  2. Electronic Structure of Lanthanide Scandates


    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.


    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory were used to study the electronic structure of three lanthanide scandates: GdScO3, TbScO3, and DyScO3. X-ray photoelectron spectra simulated from first principles calculations using a combination of on-site hybrid and GGA+U methods were found to be in good agreement with experimental x-ray photoelectron spectra. From these results, the lanthanide scandate valence bands were determined to be...

  3. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Olsen, Jeppe


    Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluati

  4. Temperature dependent fluorescence in disordered Frenkel chains : Interplay of equilibration and local band-edge level structure

    NARCIS (Netherlands)

    Bednarz, M.; Malyshev, V.; Knoester, J.


    We model the optical dynamics in linear Frenkel exciton systems governed by scattering on static disorder and lattice vibrations and calculate the temperature dependent fluorescence spectrum and lifetime. The fluorescence Stokes shift shows a nonmonotonic behavior with temperature, which derives

  5. New understanding of photocatalytic properties of zigzag and armchair g-C3N4 nanotubes from electronic structures and carrier effective mass (United States)

    Liu, Jianjun; Cheng, Bei


    Low-dimensional g-C3N4 nanostructures own distinct electronic structure and remarkable photocatalytic properties, hence their wide application in the photocatalysis field. However, the correlations of structures and photoinduced carrier migrations with the photocatalytic properties of g-C3N4 nanostructures remain unclear. In this study, the geometrical and electronic structures and the photocatalytic properties of zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes (n = 6, 9, 12) were systematically investigated using hybrid DFT. Results indicated that the differences in geometrical structures of g-C3N4 nanotubes changed the band gaps and effective mass of carriers. Accordingly, the photocatalytic properties of g-C3N4 nanotubes also changed. Notably, the change trends of band gaps and the effective mass of the electrons and holes were the opposite for zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes. The absolute band edge potential of (n, 0) and (n, n) g-C3N4 nanotubes can split water for hydrogen production. These theoretical results revealed the correlations of structures and carrier effective mass with the photocatalytic properties of g-C3N4 nanotubes, and provided significant guidance for designing low-dimensional g-C3N4 nanostructures.

  6. Gate-last TiN/HfO2 band edge effective work functions using low-temperature anneals and selective cladding to control interface composition

    KAUST Repository

    Hinkle, C. L.


    Silicon N-metal-oxide-semiconductor (NMOS) and P-metal-oxide-semiconductor (PMOS) band edge effective work functions and the correspondingly low threshold voltages (Vt) are demonstrated using standard fab materials and processes in a gate-last scheme employing low-temperature anneals and selective cladding layers. Al diffusion from the cladding to the TiN/HfO2interface during forming gas anneal together with low O concentration in the TiN enables low NMOS Vt. The use of non-migrating W cladding along with experimentally detected N-induced dipoles, produced by increased oxygen in the TiN, facilitates low PMOS Vt.

  7. Electronic structure of pesticides: 1. Organochlorine insecticides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Kovac, Branka [Physical Chemistry Division, ' R. Boskovic' Institute, HR-10000 Zagreb (Croatia)


    Highlights: {yields} Electronic structure of several organochlorine insecticides has been determined by UV photoelectron spectroscopy and high-level ab initio calculations. {yields} The electronic structure obtained from spectra has been related to their biological activity. {yields} The molecular modes of binding to appropriate receptors are rationalized in view of the molecule's electronic structure and conformational flexibility. - Abstract: The electronic structures of six organochlorine insecticides: {gamma}-lindane (I), aldrin (II), dieldrin (III), DDD (IV), DDE (V) and DDT (VI) have been investigated by UV photoelectron spectroscopy (UPS), quantum chemical calculations and comparison with molecular modelling studies. Their electronic and molecular structures are discussed in order to rationalize their biological activity. In this work we relate the biological activity of these insecticides to their experimentally observed electronic and molecular structures.

  8. Nitrogen and Fluorine Codoped, Colloidal TiO2Nanoparticle: Tunable Doping, Large Red-Shifted Band Edge, Visible Light Induced Photocatalysis, and Cell Death. (United States)

    Biswas, Aritra; Chakraborty, Atanu; Jana, Nikhil R


    Visible light photocatalysis by TiO 2 requires efficient doping of other elements with red-shifted band edge to the visible region. However, preparation of such TiO 2 with tunable doping is challenging. Here we report a method of making nitrogen (N) and fluorine (F) codoped TiO 2 nanoparticle with tunable doping between 1 and 7 at. %. The preparation of N, F codoped TiO 2 nanoparticle involves reaction of colloidal TiO 2 nanorods with an ammonium fluoride-urea mixture at 300 °C, and the extent of N/F doping is tuned by varying the amount of ammonium fluoride-urea and the reaction time. Resultant colloidal N, F codoped TiO 2 nanoparticles show doping dependent shifting of the band edge from the UV to near-IR region, visible light induced generation of reactive oxygen species (ROS), and visible light photodegradation of bisphenol A. A colloidal form of doped TiO 2 nanoparticle offers labeling of cells, visible light induced ROS generation inside a cell, and successive cell death. This work shows the potential advantage of anisotropic nanoparticle precursor for tunable doping and colloidal form of N, F codoped TiO 2 nanoparticle as a visible light photocatalyst.

  9. Effects of Ni d-levels on the electronic band structure of NixCd1-xO semiconducting alloys (United States)

    Francis, Christopher A.; Jaquez, Maribel; Sánchez-Royo, Juan F.; Farahani, Sepher K. V.; McConville, Chris F.; Beeman, Jeffrey; Ting, Min; Yu, Kin M.; Dubón, Oscar D.; Walukiewicz, Wladek


    NixCd1-xO has a ˜3 eV band edge offset and bandgap varying from 2.2 to 3.6 eV, which is potentially important for transparent electronic and photovoltaic applications. We present a systematic study of the electronic band structure of NixCd1-xO alloys across the composition range. Ion irradiation of alloy samples leads to a saturation of the electron concentration associated with pinning of the Fermi level (EF) at the Fermi stabilization energy, the common energy reference located at 4.9 eV below the vacuum level. The composition dependence of the pinned EF allows determination of the conduction band minimum (CBM) energy relative to the vacuum level. The unusually strong deviation of the CBM energy observed from the virtual crystal approximation is explained by a band anticrossing interaction between localized 3d states of Ni and the extended states of the NixCd1-xO alloy host. The resulting band structure explains the dependence between the composition and the electrical and optical properties of the alloys—the rapid reduction of the electron mobility as well as previously observed positive band gap bowing parameter. X-ray photoelectron spectroscopy studies confirm that the L-point valence band maximum in the Cd-rich alloys are unaffected by the interaction with Ni d-states.

  10. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: [Louisiana State University, Baton Rouge, LA 70803 (United States)


    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  11. Electron gun controlled smart structure (United States)

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.


    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  12. An electronic structure perspective of graphene interfaces. (United States)

    Schultz, Brian J; Dennis, Robert V; Lee, Vincent; Banerjee, Sarbajit


    The unusual electronic structure of graphene characterized by linear energy dispersion of bands adjacent to the Fermi level underpins its remarkable transport properties. However, for practical device integration, graphene will need to be interfaced with other materials: 2D layered structures, metals (as ad-atoms, nanoparticles, extended surfaces, and patterned metamaterial geometries), dielectrics, organics, or hybrid structures that in turn are constituted from various inorganic or organic components. The structural complexity at these nanoscale interfaces holds much promise for manifestation of novel emergent phenomena and provides a means to modulate the electronic structure of graphene. In this feature article, we review the modifications to the electronic structure of graphene induced upon interfacing with disparate types of materials with an emphasis on iterative learnings from theoretical calculations and electronic spectroscopy (X-ray absorption fine structure (XAFS) spectroscopy, scanning transmission X-ray microscopy (STXM), angle-resolved photoemission spectroscopy (ARPES), and X-ray magnetic circular dichroism (XMCD)). We discuss approaches for engineering and modulating a bandgap in graphene through interfacial hybridization, outline experimental methods for examining electronic structure at interfaces, and overview device implications of engineered interfaces. A unified view of how geometric and electronic structure are correlated at interfaces will provide a rational means for designing heterostructures exhibiting emergent physical phenomena with implications for plasmonics, photonics, spintronics, and engineered polymer and metal matrix composites.

  13. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: [Louisiana State University, Baton Rouge, LA 70803 (United States)


    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  14. Effect of a Coadsorbent on the Performance of Dye-Sensitized TiO2 Solar Cells: Shielding versus Band-Edge Movement

    Energy Technology Data Exchange (ETDEWEB)

    Frank, A. J.; Neale, N. R.; Kopidakis, N.; van de Lagemaat, J.; Gratzel, M.


    The objective of this research is to determine the operational characteristics key to efficient, low-cost, stable solar cells based on dye-sensitized mesoporous films (in collaboration with DOE's Office of Science Program). Toward this end, we have investigated the mechanism by which the adsorbent chenodeoxycholate, cografted with a sensitizer onto TiO2 nanocrystals, improves the open-circuit photovoltage (VOC) and short-circuit photocurrent density (JSC). We find that adding chenodeoxycholate not only shifts the TiO2 conduction-band edge to negative potentials but also accelerates the rate of recombination. The net effect of these opposing phenomena is to produce a higher photovoltage. It is also found that chenodeoxycholate reduces the dye loading significantly but has only a modest effect on JSC. Implications of these results to developing more efficient cells are discussed.

  15. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission...

  16. Structural stability and electronic structure of YCu ductile ...

    African Journals Online (AJOL)

    Structural stability and electronic structure of YCu ductile intermetallic compound by first-principal calculation. ... the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B1, B3, and L10structures of this compound.

  17. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens


    A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...... is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum...

  18. Electronic Structure of Semiconductor Interfaces. (United States)


    crystal- line form of SiO 2 , diamond-like beta cristobalite . Nearly perfect registry between Si and Si0 2 is obtained by placing the (100) face of the...use beta cristobalite , 3 1 except that we will straighten out the Si-O-Si bonds in the actual structure, making them all linear rather than crooked jall...unit cube edge of idealized diamond-like SiO 2 becomes 7.543 A, which is 5 percent larger than the unit cube edge of actual beta cristobalite , 7.16 A

  19. Complex Electronic Structure of Rare Earth Activators in Scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Aberg, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Yu, S. W. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Zhou, F. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)


    To aid and further the understanding of the microscopic mechanisms behind the scintillator nonproportionality that leads to degradation of the attainable energy resolution, we have developed theoretical and experimental algorithms and procedures to determine the position of the 4f energy levels of rare earth dopants relative to the host band edge states.

  20. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.


    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  1. Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Muñoz Ramo, D., E-mail: [Department of Materials Science and Metallurgy, University of Cambridge, Cambridge CB3 0FS (United Kingdom); Chroneos, A. [Department of Materials Science and Metallurgy, University of Cambridge, Cambridge CB3 0FS (United Kingdom); Rushton, M.J.D. [Department of Materials, Imperial College London, London SW7 2BP (United Kingdom); Bristowe, P.D. [Department of Materials Science and Metallurgy, University of Cambridge, Cambridge CB3 0FS (United Kingdom)


    Density functional theory calculations are used to investigate the structure and binding energies of clusters formed between oxygen vacancies and trivalent dopant atoms (indium, gallium and aluminium) substituted into zinc oxide. Our results show that indium atoms form stable nearest neighbour pairs with oxygen vacancies, while gallium and aluminium atoms associate with them at next nearest neighbour sites. Using a combination of classical molecular dynamics and reverse Monte Carlo methods, models of amorphous indium zinc oxide at different compositions up to 25 at.% indium are created. Analysis of these models indicates that, in contrast with the trend observed in the crystal phase, indium does not tend to be undercoordinated in the amorphous phase. The value of the band gap obtained for the amorphous compositions is smaller than that of crystalline undoped ZnO by about 0.8 eV and is largely independent of the indium concentration. Electron-effective masses calculated in all the amorphous models decrease with increasing amount of indium due to the larger dispersion of the In-dominated conduction bands. This trend is compared to resistivity measurements on amorphous indium zinc oxide, which also decrease with increasing indium concentration. - Highlights: • Oxygen vacancies in c-M:ZnO (M = Al, Ga, In) associate most strongly with In. • The In-V{sub O} association in c-In:ZnO creates defect states which shift to lower energies. • In a-In:ZnO, the In-V{sub O} association which is seen in c-In:ZnO disappears. • a-In:ZnO exhibits no deep defect levels but shows states near the valence band edge. • The electron-effective mass in a-In:ZnO decreases with increasing In content.

  2. Structure of conduction electrons on polysilanes

    Energy Technology Data Exchange (ETDEWEB)

    Ichikawa, Tsuneki [Hokkaido Univ., Sapporo (Japan); Kumagai, Jun


    The orbital structures of conduction electrons on permethylated oligosilane, Si{sub 2n}(CH{sub 3}){sub 2n+2}(n = 2 - 8), and poly(cyclohexylmethylsilane) have been determined by the electron spin-echo envelope modulation signals of the radical anions of these silanes in a deuterated rigid matrix at 77 K. The conduction electron on permethylated oligosilane is delocalized over the entire main chain, whereas that on poly(cyclohexylmethylsilane) is localized on a part of the main chain composed of about six Si atoms. Quantum-chemical calculations suggest that Anderson localization due to fluctuation of {sigma} conjugation by conformational disorder of the main chain is responsible for the localization of both the conduction electron and the hole. (author)

  3. Valence and conduction band edges of selenide and sulfide-based kesterites—a study by x-ray based spectroscopy and ab initio theory (United States)

    Olar, Tetiana; Manoharan, Archana; Draxl, Claudia; Calvet, Wolfram; Ümsur, Bünyamin; Parvan, Vladimir; Chacko, Binoy; Xie, Haibing; Saucedo, Edgardo; Valle-Rios, Laura Elisa; Neldner, Kai; Schorr, Susan; Lux-Steiner, Martha Ch; Lauermann, Iver


    Thin film solar cells based on the kesterite material with the general composition Cu2ZnSn(Se,S)4 can be a substitute for the more common chalcopyrites (Cu(In,Ga)(Se,S)2) with a similar band gap range. When replacing the anion sulfide with selenide, the optical band gap of kesterite changes from 1.5 to 1 eV. Here we report on a study of the valence band maximum and conduction band minimum energies of kesterites with either S or Se as the anion. Knowing these positions is crucial for the design of solar cells in order to match the bands of the absorber material with those of the subsequent functional layers like buffer or window layer. Their relative positions were studied using photoelectron spectroscopy of the valence band edge and x-ray absorption spectroscopy of the cations Cu, Zn, and Sn, respectively. The experimental results are interpreted and confirmed in terms of calculations based on density-functional theory and the GW approach of the many-body theory.

  4. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Abstract. Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant ...

  5. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)


    May 29, 2015 ... Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the ...

  6. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt


    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  7. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  8. Electronic and crystallographic structure of apatites (United States)

    Calderín, L.; Stott, M. J.; Rubio, A.


    An ab initio study of four different stoichiometric apatites (oxyapatite, hydroxyapatite, fluorapatite, and chlorapatite) is presented. The calculations were performed using density-functional theory with the local-density approximation for exchange and correlation, and a full relaxation of the electronic structure, the atomic arrangement, and the unit cell. Hexagonal unit cells were obtained for all four apatites, and the calculated atomic arrangements are in close agreement with observation in those cases for which the structure is firmly established. A zero-temperature structure is predicted for oxyapatite, and two possible configurations were found for the Cl- ions in chlorapatite. The possibility of the monoclinic structure in hydroxyapatite and chlorapatite was also studied but no indication of greater stability with respect to the hexagonal structure was found. A relationship between the structure of the apatites and that of pure calcium is discussed.

  9. Electronic structure of bacterial surface protein layers (United States)

    Maslyuk, Volodymyr V.; Mertig, Ingrid; Bredow, Thomas; Mertig, Michael; Vyalikh, Denis V.; Molodtsov, Serguei L.


    We report an approach for the calculation of the electronic density of states of the dried two-dimensional crystalline surface protein layer ( S layer) of the bacterium Bacillus sphaericus NCTC 9602. The proposed model is based on the consideration of individual amino acids in the corresponding conformation of the peptide chain which additively contribute to the electronic structure of the entire protein complex. The derived results agree well with the experimental data obtained by means of photoemission (PE), resonant PE, and near-edge x-ray absorption spectroscopy.

  10. Electronic structure theory: Applications and geometrical aspects (United States)

    Coh, Sinisa

    This thesis contains several applications of the first-principles electronic-structure theory with special emphasis in parts of the thesis on the geometrical aspects of the theory. We start by reviewing the basics of the first-principles electronic-structure methods which are then used throughout the thesis. The first application of these methods is on the analysis of the stability and lattice dynamics of alpha- and beta-cristobalite phases of SiO2. We also map the complete low-energy landscape connecting these two structures and give implications on the phase transition in this compound. Next we study a family of Pbnm perovskites that are promising candidates for silicon-compatible high-K dielectrics. We calculate their structure and dielectric response, and compare with experimental results where available. The third application of these methods is to the large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites. We explain the origin of the peculiar energy landscape topology as a function of epitaxial strain. In the part of the thesis devoted to the geometrical aspects of electronic structure theory, we begin by extending the concept of electronic polarization to a Chern insulators. These insulators are characterized by a non-zero off-diagonal sigma_xy conductivity tensor component, quantized in units of e 2/h. Finally we discuss another geometrical quantity, the Chern-Simons orbital magnetoelectric coupling. We present a first-principles based calculation of this quantity in several compounds, and motivated by recent developments in the theory of topological insulators, we speculate about the existence of "large-theta materials," in which this kind of coupling could be unusually large.

  11. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir


    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  12. Electronic structure of platinum-containing polyynes

    Energy Technology Data Exchange (ETDEWEB)

    Lhost, O. (Service de Chimie des Materiaux Nouveaux et Dept. des Materiaux et Procedes, Univ. de Mons-Hainaut, Mons (Belgium)); Toussaint, J.M. (Service de Chimie des Materiaux Nouveaux et Dept. des Materiaux et Procedes, Univ. de Mons-Hainaut, Mons (Belgium)); Bredas, J.L. (Service de Chimie des Materiaux Nouveaux et Dept. des Materiaux et Procedes, Univ. de Mons-Hainaut, Mons (Belgium)); Wittmann, H.F. (Cavendish Lab., Univ. of Cambridge, Cambridge (United Kingdom)); Fuhrmann, K. (Cavendish Lab., Univ. of Cambridge, Cambridge (United Kingdom)); Friend, R.H. (Cavendish Lab., Univ. of Cambridge, Cambridge (United Kingdom)); Khan, M.S. (University Chemical Lab., Cambridge (United Kingdom)); Lewis, J. (University Chemical Lab., Cambridge (United Kingdom))


    Using an Extended Hueckel approach, we investigate the electronic structure of a class of metal-containing polyynes (oligomers and polymers). These systems contain square-planar coordinated platinum sites linked by conjugated sequences of acetylenic units. We mainly focus on the evolution of the first optical transition as a function of the molecule size when going from short oligomers to the polymer. Our primary interest is in establishing the contribution of the metal atoms in the conjugation path. (orig.)

  13. Structure/Property Relations in "Giant" Semiconductor Nanocrystals: Opportunities in Photonics and Electronics. (United States)

    Navarro-Pardo, Fabiola; Zhao, Haiguang; Wang, Zhiming M; Rosei, Federico


    Semiconductor nanocrystals exhibit size-tunable absorption and emission ranging from the ultraviolet (UV) to the near-infrared (NIR) spectral range, high absorption coefficient, and high photoluminescence quantum yield. Effective surface passivation of these so-called quantum dots (QDs) may be achieved by growing a shell of another semiconductor material. The resulting core/shell QDs can be considered as a model system to study and optimize structure/property relations. A special case consists in growing thick shells (1.5 up to few tens of nanometers) to produce "giant" QDs (g-QDs). Tailoring the chemical composition and structure of CdSe/CdS and PbS/CdS g-QDs is a promising approach to widen the spectral separation of absorption and emission spectra (i.e., the Stokes shift), improve the isolation of photogenerated carriers from surface defects and enhance charge carrier lifetime and mobility. However, most stable systems are limited by a thick CdS shell, which strongly absorbs radiation below 500 nm, covering the UV and part of the visible range. Modification of the interfacial region between the core and shell of g-QDs or tuning their doping with narrow band gap semiconductors are effective approaches to circumvent this challenge. In addition, the synthesis of g-QDs composed of environmentally friendly elements (e.g., CuInSe2/CuInS2) represents an alternative to extend their absorption into the NIR range. Additionally, the band gap and band alignment of g-QDs can be engineered by proper selection of the constituents according to their band edge positions and by tuning their stoichiometry during wet chemical synthesis. In most cases, the quasi-type II localization regime of electrons and holes is achieved. In this type of g-QDs, electrons can leak into the shell region, while the holes remain confined within the core region. This electron-hole spatial distribution is advantageous for optoelectronic devices, resulting in efficient electron-hole separation while

  14. Electronic Structure of Metallacyclophosphazene and Metallacyclothiazene Complexes. (United States)

    Sundermann, Andreas; Schoeller, Wolfgang W.


    The electronic structure of metallacyclotriphosphazene complexes with several substituents at the phosphorus atoms and metallacyclothiazene complexes is explored for a variety of transition metal elements using density functional theory methods. Accordingly the metallacyclophosphazenes possess a large HOMO-LUMO energy separation while the metallacyclothiazenes bear stronger open-shell character. In addition our calculations predict the existence of experimentally so far unknown dimetallacyclophosphazenes. All structures show to be highly dynamical. The double bond character of the transition metal nitrogen bond is much less pronounced than in nitrido or imido complexes. For the ring compounds vibrational spectra are reported and compared with experimental data.

  15. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S


    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  16. Electronic Structure of Regular Bacterial Surface Layers (United States)

    Vyalikh, Denis V.; Danzenbächer, Steffen; Mertig, Michael; Kirchner, Alexander; Pompe, Wolfgang; Dedkov, Yuriy S.; Molodtsov, Serguei L.


    We report photoemission and near-edge x-ray absorption fine structure measurements of the occupied and unoccupied valence electronic states of the regular surface layer of Bacillus sphaericus, which is widely used as the protein template for the fabrication of metallic nanostructures. The two-dimensional protein crystal shows a semiconductorlike behavior with a gap value of ˜3.0 eV and the Fermi energy close to the bottom of the lowest unoccupied molecular orbital. We anticipate that these results will open up new possibilities for the electric addressability of biotemplated low-dimensional hybrid structures.

  17. Electronic structure theory of the superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Eliav, Ephraim, E-mail: [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel); Fritzsche, Stephan, E-mail: [Helmholtz-Institut Jena, Fröbelstieg 3, D-07743 Jena (Germany); Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena, D-07743 Jena (Germany); Kaldor, Uzi, E-mail: [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel)


    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac–Coulomb–Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental–computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  18. Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s) (United States)

    David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R


    Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an electronics card to the first surface of the thermal spreader with docking of the electronics card within a socket of the electronic system. The thermal transfer structure is, in one embodiment, metallurgically bonded to a coolant-cooled structure and facilitates transfer of heat from the electronics card to coolant flowing through the coolant-cooled structure.

  19. Electronic structure investigation of novel superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Buling, Anna


    The discovery of superconductivity in iron-based pnictides in 2008 gave rise to a high advance in the research of high-temperature superconductors. But up to now there is no generally admitted theory of the non-BCS mechanism of these superconductors. The electron and hole doped Ba122 (BaFe{sub 2}As{sub 2}) compounds investigated in this thesis are supposed to be suitable model systems for studying the electronic behavior in order to shed light on the superconducting mechanisms. The 3d-transition metal doped Ba122 compounds are investigated using the X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and X-ray magnetic circular dichroism (XMCD), while the completely hole doped K122 is observed using XPS. The experimental measurements are complemented by theoretical calculations. A further new class of superconductors is represented by the electride 12CaO*7Al{sub 2}O{sub 3}: Here superconductivity can be realized by electrons accommodated in the crystallographic sub-nanometer-sized cavities, while the mother compound is a wide band gap insulator. Electronic structure investigations, represented by XPS, XAS and resonant X-ray photoelectron spectroscopy (ResPES), carried out in this work, should help to illuminate this unconventional superconductivity and resolve a debate of competing models for explaining the existence of superconductivity in this compound.

  20. Electron structure of topologically disordered metals

    Directory of Open Access Journals (Sweden)



    Full Text Available Here two methods for calculating the density of states of electrons in conduction band of disordered metals are investigated. The first one is based on the usage of one-parameter trial electron wave function. The equation for density of states gotten within this method is more general as compared to the results of perturbation theory. Electron-ion interaction is applied in the form of electron-ion structure factor, which makes it possible to use this method for a series of systems where potential form factor is not a small value and the perturbation theory fails. It also gives us well-known results of Relel-Schrodinger and Brilliuen-Vigner perturbation theory in case of small potential. Basically, the second approach is a common perturbation theory for pseudo-potential and Green's function method. It considers the contributions up to the third order. The results of computation for density of states in some non-transition metals are presented. The deviation of density of states causing the appearance of pseudo-gap is clearly recognized.

  1. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa


    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  2. Electromagnetic Radiation of Electrons in Periodic Structures

    CERN Document Server

    Potylitsyn, Alexander Petrovich


    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation a...

  3. Electronic structure of rare earth bismuthides

    CERN Document Server

    Drzyzga, M; Deniszczyk, J; Michalczewski, T


    The electronic structure of rare earth bismuthides - Gd sub 4 Bi sub 3 , Tb sub 4 Bi sub 3 and R sub 5 Bi sub 3 (R = Gd, Tb, Dy, Ho, Er) - has been investigated with use of x-ray and ultraviolet photoelectron spectroscopies and calculated with the tight-binding linear muffin-tin orbital method. The spectra simulated on the basis of ab initio results reproduce correctly the experimental ones. This enabled analysis of the character of the electronic states, their hybridization and influence on magnetic properties. The temperature dependence of the valence band photoemission of ferromagnetic Gd sub 4 Bi sub 3 and Tb sub 4 Bi sub 3 has been studied and compared to the results obtained with the spin-polarized, non-polarized and open core methods of calculation.

  4. Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes (United States)

    Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula; Lathiotakis, Nektarios N.; Georgiadou, Dimitra G.; Vasilopoulou, Maria; Argitis, Panagiotis


    Density functional theory (DFT) and Time Dependent DFT calculations on triphenyl sulfonium cation (TPS) and the salts of TPS with triflate, nonaflate, perfluoro-1-octanesulfonate and hexafluoro antimonate anions are presented. These systems are widely used as cationic photoinitiators and as electron ejection layer for polymer light-emitting diodes. While some differences exist in the electronic structure of the different salts, their lowest energy intense absorption maxima are calculated at nearly the same energy for all systems. The first excited state of TPS and of the TPS salts is dissociating. Electron addition to the TPS salts lowers their energy by 1.0-1.33 eV.

  5. Surface electronic structure of rare earth metals

    Energy Technology Data Exchange (ETDEWEB)

    Blyth, R.I.R.; Dhesi, S.S.; Gravil, P.A.; Newstead, K.; Cosso, R.; Cole, R.J.; Patchett, A.J.; Mitrelias, T. (Surface Science Research Centre, Univ. of Liverpool (United Kingdom)); Prince, N.P.; Barrett, S.D. (Surface Science Research Centre, Univ. of Liverpool (United Kingdom) Oliver Lodge Lab., Univ. of Liverpool (United Kingdom))


    Angle-resolved UV photoemission has been used to investigate the electronic structure of the (0001) surfaces of scandium, yttrium, praseodymium and gadolinium. Off-normal emission spectra were recorded with high angular resolution, enabling detailed mapping of the dispersion of valence band features. Yttrium and gadolinium show similar results to published data from Ho(0001), suggesting minimal 4f influence in the lanthanide bandstructures. Differences seen on praseodymium and scandium may be due to 4f-derived states and surface states respectively. (orig.).

  6. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf


    This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern...... electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...

  7. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A


    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  8. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  9. Lattice Boltzmann Model for Electronic Structure Simulations

    CERN Document Server

    Mendoza, M; Succi, S


    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  10. Electronic structure and magnetism of complex materials

    CERN Document Server

    Papaconstantopoulos, D A


    Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among these advances have been practical schemes for handling non-collinear magnetic systems, including relativity, understanding of the origins and role of orbital magnetism within band structure formalisms, density functional approaches for magnons and low-lying spin excitations, understanding of the interplay of orbital, spin and lattice orderings in complex oxides, transport theories for layered systems, and the theory of magnetic interactions in doped semiconductors. The book covers these recent developments with review articles by some of the main originators of these advances.

  11. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.


    experimental evidence is available for this metal. Some comments are made about the calculational method, which has proved to be physically transparent, accurate and extremely fast, and the adequacy of the standard potential, which has now been successfully employed in calculations on the great majority......Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  12. Deep learning and the electronic structure problem (United States)

    Mills, Kyle; Spanner, Michael; Tamblyn, Isaac

    In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations, deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We numerically solved the one-electron Schrödinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic structure theory.

  13. Electronic band structure of beryllium oxide

    CERN Document Server

    Sashin, V A; Kheifets, A S; Ford, M J


    The energy-momentum resolved valence band structure of beryllium oxide has been measured by electron momentum spectroscopy (EMS). Band dispersions, bandwidths and intervalence bandgap, electron momentum density (EMD) and density of occupied states have been extracted from the EMS data. The experimental results are compared with band structure calculations performed within the full potential linear muffin-tin orbital approximation. Our experimental bandwidths of 2.1 +- 0.2 and 4.8 +- 0.3 eV for the oxygen s and p bands, respectively, are in accord with theoretical predictions, as is the s-band EMD after background subtraction. Contrary to the calculations, however, the measured p-band EMD shows large intensity at the GAMMA point. The measured full valence bandwidth of 19.4 +- 0.3 eV is at least 1.4 eV larger than the theory. The experiment also finds a significantly higher value for the p-to-s-band EMD ratio in a broad momentum range compared to the theory.

  14. Electronic Structure Calculations and the Ising Hamiltonian. (United States)

    Xia, Rongxin; Bian, Teng; Kais, Sabre


    Obtaining exact solutions to the Schrödinger equation for atoms, molecules, and extended systems continues to be a "Holy Grail" problem which the fields of theoretical chemistry and physics have been striving to solve since inception. Recent breakthroughs have been made in the development of hardware-efficient quantum optimizers and coherent Ising machines capable of simulating hundreds of interacting spins with an Ising-type Hamiltonian. One of the most vital questions pertaining to these new devices is, "Can these machines be used to perform electronic structure calculations?" Within this work, we review the general procedure used by these devices and prove that there is an exact mapping between the electronic structure Hamiltonian and the Ising Hamiltonian. Additionally, we provide simulation results of the transformed Ising Hamiltonian for H2 , He2 , HeH+, and LiH molecules, which match the exact numerical calculations. This demonstrates that one can map the molecular Hamiltonian to an Ising-type Hamiltonian which could easily be implemented on currently available quantum hardware. This is an early step in developing generalized methods on such devices for chemical physics.

  15. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, Ian M. [University of Wisconsin-Madison; Johnson, Duane D. [Ames Lab., Iowa


    To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum

  16. Electron Liquids in Semiconductor Quantum Structures

    Energy Technology Data Exchange (ETDEWEB)

    Aron Pinczuk


    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  17. Electronic structure and catalysis on metal surfaces. (United States)

    Greeley, Jeff; Nørskov, Jens K; Mavrikakis, Manos


    The powerful computational resources available to scientists today, together with recent improvements in electronic structure calculation algorithms, are providing important new tools for researchers in the fields of surface science and catalysis. In this review, we discuss first principles calculations that are now capable of providing qualitative and, in many cases, quantitative insights into surface chemistry. The calculations can aid in the establishment of chemisorption trends across the transition metals, in the characterization of reaction pathways on individual metals, and in the design of novel catalysts. First principles studies provide an excellent fundamental complement to experimental investigations of the above phenomena and can often allow the elucidation of important mechanistic details that would be difficult, if not impossible, to determine from experiments alone.

  18. Electronic structures of reconstructed zigzag silicene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Yi, E-mail:, E-mail: [Department of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036 (China); Wang, Yanli, E-mail:, E-mail: [Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou, Zhejiang 310018 (China)


    Edge states and magnetism are crucial for spintronic applications of nanoribbons. Here, using first-principles calculations, we explore structural stabilities and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with Klein and pentagon-heptagon reconstructions. Comparing to unreconstructed zigzag edges, deformed bare pentagon-heptagon ones are favored under H-poor conditions, while H-rich surroundings stabilize di-hydrogenated Klein edges. These Klein edges have analogous magnetism to zigzag ones, which also possess the electric-field-induced half-metallicity of nanoribbons. Moreover, diverse magnetic states can be achieved by asymmetric Klein and zigzag edges into ZSiNRs, which could be transformed from antiferromagnetic-semiconductors to bipolar spin-gapless-semiconductors and ferromagnetic-metals depending on edge hydrogenations.

  19. Localization of Electronic States in III-V Semiconductor Alloys: A Comparative Study (United States)

    Pashartis, C.; Rubel, O.


    Electronic properties of III-V semiconductor alloys are examined using first principles, with the focus on the spatial localization of electronic states. We compare localization at the band edges due to various isovalent impurities in a host GaAs, including its impact on the photoluminescence linewidths and carrier mobilities. The extremity of localization at the band edges is correlated with the ability of individual elements to change the band gap and the relative band alignment. Additionally, the formation energies of substitutional defects are calculated and linked to challenges associated with the growth and formability of alloys. A spectrally resolved inverse participation ratio is used to map localization in prospective GaAs-based materials alloyed with B, N, In, Sb, and Bi for 1.55 -μ m -wavelength telecommunication lasers. This analysis is complemented by a band unfolding of the electronic structure and a discussion of the implications of localization on the optical gain and Auger losses. Correspondence with experimental data on the broadening of the photoluminescence spectrum and charge-carrier mobilities show that the localization characteristics can serve as a guideline for the engineering of semiconductor alloys.

  20. Band structure engineering in organic semiconductors (United States)

    Schwarze, Martin; Tress, Wolfgang; Beyer, Beatrice; Gao, Feng; Scholz, Reinhard; Poelking, Carl; Ortstein, Katrin; Günther, Alrun A.; Kasemann, Daniel; Andrienko, Denis; Leo, Karl


    A key breakthrough in modern electronics was the introduction of band structure engineering, the design of almost arbitrary electronic potential structures by alloying different semiconductors to continuously tune the band gap and band-edge energies. Implementation of this approach in organic semiconductors has been hindered by strong localization of the electronic states in these materials. We show that the influence of so far largely ignored long-range Coulomb interactions provides a workaround. Photoelectron spectroscopy confirms that the ionization energies of crystalline organic semiconductors can be continuously tuned over a wide range by blending them with their halogenated derivatives. Correspondingly, the photovoltaic gap and open-circuit voltage of organic solar cells can be continuously tuned by the blending ratio of these donors.

  1. Synthesis and structural studies of copper sulfide nanocrystals

    Directory of Open Access Journals (Sweden)

    Peter A. Ajibade


    Full Text Available We report the synthesis and structural studies of copper sulfide nanocrystals from copper(II dithiocarbamate single molecule precursors. The optical studies of the as-prepared copper sulfide nanoparticles were carried out using UV–Visible and photoluminescence spectroscopy. The absorption spectra show absorption band edges at 287 nm and exhibit considerable blue shift that could be ascribed to the quantum confinement effects as a result of the small crystallite sizes of the nanoparticles and the photoluminescence spectra show emission curves that are red shifted with respect to the absorption band edges. The structural studies were carried out using powder X-ray diffraction, transmission electron microscopy, scanning electron microscopy, energy dispersive X-ray spectroscopy and atomic force microscopy. The XRD patterns revealed the formation of hexagonal structure of covellite CuS with estimated crystallite sizes of 17.3–18.6 nm. The TEM images showed particles with almost spherical or rod shapes with average crystallite sizes of 3–9.8 nm. SEM images showed morphology with ball-like microsphere on the surfaces and EDS spectra confirmed the presence of CuS nanoparticles.

  2. Nonlinearity in structural and electronic materials

    Energy Technology Data Exchange (ETDEWEB)

    Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E. [and others


    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ``Nonlinear Materials`` seminar series and international conferences including ``Fracture, Friction and Deformation,`` ``Nonequilibrium Phase Transitions,`` and ``Landscape Paradigms in Physics and Biology``; invited talks at international conference on ``Synthetic Metals,`` ``Quantum Phase Transitions,`` ``1996 CECAM Euroconference,`` and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors.

  3. Electronic Structure of the Actinide Metals

    DEFF Research Database (Denmark)

    Johansson, B.; Skriver, Hans Lomholt


    itinerant to localized 5f electron behaviour calculated to take place between plutonium and americium. From experimental data it is shown that the screening of deep core-holes is due to 5f electrons for the lighter actinide elements and 6d electrons for the heavier elements. A simplified model for the full...

  4. A class of monolayer metal halogenides MX{sub 2}: Electronic structures and band alignments

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Feng; Wang, Weichao; Luo, Xiaoguang; Cheng, Yahui; Dong, Hong; Liu, Hui; Wang, Wei-Hua, E-mail: [Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071 (China); Xie, Xinjian [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)


    With systematic first principles calculations, a class of monolayer metal halogenides MX{sub 2} (M = Mg, Ca, Zn, Cd, Ge, Pb; M = Cl, Br, I) has been proposed. Our study indicates that these monolayer materials are semiconductors with the band gaps ranging from 2.03 eV of ZnI{sub 2} to 6.08 eV of MgCl{sub 2}. Overall, the band gap increases with the increase of the electronegativity of the X atom or the atomic number of the metal M. Meanwhile, the band gaps of monolayer MgX{sub 2} (X = Cl, Br) are direct while those of other monolayers are indirect. Based on the band edge curvatures, the derived electron (m{sub e}) and hole (m{sub h}) effective masses of MX{sub 2} monolayers are close to their corresponding bulk values except that the m{sub e} of CdI{sub 2} is three times larger and the m{sub h} for PbI{sub 2} is twice larger. Finally, the band alignments of all the studied MX{sub 2} monolayers are provided using the vacuum level as energy reference. These theoretical results may not only introduce the monolayer metal halogenides family MX{sub 2} into the emerging two-dimensional materials, but also provide insights into the applications of MX{sub 2} in future electronic, visible and ultraviolet optoelectronic devices.

  5. Optical Absorption and Electron Injection of 4-(Cyanomethylbenzoic Acid Based Dyes: A DFT Study

    Directory of Open Access Journals (Sweden)

    Yuehua Zhang


    Full Text Available Density functional theory (DFT and time-dependent density functional theory (TDDFT calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethylbenzoic acid based dyes (AG1 and AG2 used for dye-sensitized solar cells (DSSCs. The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b two sensitizers exhibited intense absorption in the UV-Vis region, and (c the excited state oxidation potential was higher than the conduction band edge of TiO2 photoanode. As a result, a solar cell based on the 4-(cyanomethylbenzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection.

  6. Electronic structure and properties of Cu2O


    Ruiz Sabín, Eliseo; Álvarez, Santiago (Álvarez Reverter); Alemany i Cahner, Pere; Evarestov, R. A. (Robert Aleksandrovich)


    The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors...

  7. Graph-based linear scaling electronic structure theory. (United States)

    Niklasson, Anders M N; Mniszewski, Susan M; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Rubensson, Emanuel H; Djidjev, Hristo


    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  8. Dramatic changes in electronic structure revealed by fractionally charged nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, Aron J. [Department of Chemistry, Lensfield Rd., University of Cambridge, Cambridge CB2 1EW (United Kingdom); Mori-Sánchez, Paula, E-mail: [Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid (Spain)


    Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. These are revealed in one and two electron molecular systems by full configuration interaction (FCI) calculations when the realm of the nuclear charge is extended to be fractional. FCI electron densities in these systems show dramatic changes in real space and illustrate the transfer, hopping, and removal of electrons. This is due to the particle nature of electrons seen in stretched systems and is a manifestation of an energy derivative discontinuity at constant number of electrons. Dramatic errors of density functional theory densities are seen in real space as this physics is missing from currently used approximations. The movements of electrons in these simple systems encapsulate those in real physical processes, from chemical reactions to electron transport and pose a great challenge for the development of new electronic structure methods.

  9. Orbital Models and Electronic Structure Theory

    DEFF Research Database (Denmark)

    Linderberg, Jan


    This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules w...... when used for the interpretation of electronic transitions, electron spin resonance parameters, rotatory dispersion, nuclear quadrupole couplings as well as geometric bonding patterns. Ballhausen's profound impact on the field cannot be overestimated.......This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules...

  10. Ultra-large-scale electronic structure theory and numerical algorithm


    Hoshi, Takeo


    This article is composed of two parts; In the first part (Sec. 1), the ultra-large-scale electronic structure theory is reviewed for (i) its fundamental numerical algorithm and (ii) its role in nano-material science. The second part (Sec. 2) is devoted to the mathematical foundation of the large-scale electronic structure theory and their numerical aspects.

  11. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    Effects of thickness on the electronic structure of e-beam evaporated thin titanium films were studied using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium 2,3 edge in total electron yield (TEY) mode and transmission yield mode. Thickness dependence of 2,3 branching ratio (BR) of titanium was ...

  12. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 39; Issue 1. Structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) in ... The calculated lattice parameters were in good agreement with experiment. Also, the structural and electronic properties of the non-magnetic half-Heusler YAuPb ...

  13. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 31; Issue 3. Empirical pseudo-potential studies on electronic structure of semiconducting quantum dots. Anjali Kshirsagar Neelesh ... Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such ...

  14. Electronic structure of Mo and W investigated with positron annihilation

    Energy Technology Data Exchange (ETDEWEB)

    Dutschke, Markus [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Sekania, Michael [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Andronikashvili Institute of Physics, Tbilisi (Georgia); Benea, Diana [Faculty of Physics, Babes-Bolyai University, Cluj-Napoca (Romania); Department of Chemistry, Ludwig Maximilian University of Munich (Germany); Ceeh, Hubert; Weber, Joseph A.; Hugenschmidt, Christoph [FRM II, Technische Universitaet Muenchen, Garching (Germany); Chioncel, Liviu [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Augsburg Center for Innovative Technologies, University of Augsburg (Germany)


    We perform electronic structure calculations to analyze the momentum distribution of the transition metals molybdenum and tungsten. We study the influence of positron-electron and the electron-electron interactions on the shape of the two-dimensional angular correlation of positron annihilation radiation (2D-ACAR) spectra. Our analysis is performed within the framework of the combined Density Functional (DFT) and Dynamical Mean-Field Theory (DMFT). Computed spectra are compared with recent experimental investigations.

  15. Tuning electronic structure and optical properties of SrTiO{sub 3} by site-specific doping by Nb with N/B from hybrid functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanyu; Zhou, Wei; Wu, Ping, E-mail:


    In this study, the extensive density functional theory calculations are performed to modify the electronic structure of perovskite SrTiO{sub 3} by doping with Nb and N/B. The unoccupied states induced by the Nb monodoping at the Sr or Ti site, which were passivated in the codoped systems (the substitution of Nb at Ti site with the replacement of N at O site: Nb@Ti/N@O and the substitution of Nb at Sr site with the replacement of B at O site: Nb@Sr/B@O). The charge-compensated donor-acceptor pair codoping creates the new occupied states within the band gap, which yields the absorption edge extend to visible light. And the calculated defect formation energy implies that the codoped systems are energetically favorable under the O-rich condition. Moreover, the band-edge alignment confirmed that the Nb@Ti/N@O system is desirable for the spontaneous water splitting under visible light and the Nb@Sr/B@O system can split water into hydrogen in presence of sacrificial agent. - Highlights: • A systematical study has been employed on SrTiO{sub 3} with the donor-acceptor codoping. • The donor-acceptor pair codoping yields the absorption edge extend to visible light. • The formation energy implies that the codoped systems are favorable under the O-rich condition. • The Nb@Ti/N@O system is desirable for the spontaneous water splitting under visible light. • The Nb@Sr/B@O system can split water into hydrogen in presence of sacrificial agent.

  16. Impact of electron-hole correlations on the 1T-TiSe_{2} electronic structure. (United States)

    Monney, G; Monney, C; Hildebrand, B; Aebi, P; Beck, H


    Several experiments have been performed on 1T-TiSe_{2} in order to identify whether the electronic structure is semimetallic or semiconducting without reaching a consensus. In this Letter, we theoretically study the impact of electron-hole and electron-phonon correlations on the bare semimetallic and semiconducting electronic structure. The resulting electron spectral functions provide a direct comparison of both cases and demonstrate that 1T-TiSe_{2} is of predominant semiconducting character with some spectral weight crossing the Fermi level.

  17. Electronic structures of peanut-shaped fullerene tubes

    Directory of Open Access Journals (Sweden)

    Hiroyuki Nakayama, Tomoya Ono, Hidekazu Goto and Kikuji Hirose


    Full Text Available We have investigated electronic structures of the peanut-shaped polymerized fullerene with so-called P55, P56 and P66 tubular linkage structures. The stable atomic configurations in these one-dimensional or two-dimensionally bundled tubes are searched out by a tight-binding calculation, and then their electronic structures are evaluated by using an ab initio density functional calculation. The electronic structures change drastically depending on the bonding interaction between the tubes. The P66 tube can show metallic conduction when it is bundled two-dimensionally.

  18. Low temperature dynamics of surface and bulk electronic structure of quantum dots (United States)

    Krishnamurthy Grandhi, G.; Tomar, Renu; Viswanatha, Ranjani


    Absolute energies of band edges have proven to be very important for various applications like hydrogen generation, solar water splitting and solar cell optimization. Energy differences as small as 50-100 meV have been shown to largely affect device efficiencies. Device operational temperature can vary largely and temperature dependence of band gap is well known in bulk semiconductor literature. However, there are only a few studies on variation of band gap in quantum dots and none of them characterize the relative energy variation of band edges in spite of their importance in various applications. This is mainly due to the absence of an internal standard that can be used to study the variation of band edges. Here, in this paper, we introduce a technique wherein we utilize Cu dopant emission as an internal probe. Using this technique, we report the variation of band gap, conduction band and valence band edges of CdS and CdSe quantum dots as a function of temperature and size. We found that band gap variation is similar to that of bulk but with a higher average phonon energy. The band edge variation is characterized by a dominant conduction band shift for larger sizes with decreasing temperature while the smaller size QDs show the variation in both conduction band and valence band. Further, we have also utilized this method to study the binding energy of the trap states as a function of temperature using Cu photoluminescence quantum yield and average lifetime of Cu photoluminescence.

  19. Fine-tuning of electronic properties in donor–acceptor conjugated polymers based on oligothiophenes (United States)

    Imae, Ichiro; Sagawa, Hitoshi; Harima, Yutaka


    A novel series of donor–acceptor conjugated polymers having oligothiophenes with well-defined structures were synthesized and their optical, electrochemical, and photovoltaic properties were investigated. It was found that the absorption bands of polymers were red-shifted with increasing number of ethylenedioxy groups added to each oligothiophene unit and that their band edges reached over 1000 nm. The systematical fine-tuning of the electronic properties was achieved using the chemical structures of oligothiophene units. Photovoltaic cells based on polymer/(6,6)-phenyl C61 butyric acid methyl ester (PC61BM) exhibited power conversion efficiencies in the range from 0.004 to 1.10%, reflecting the electronic properties of the polymers.


    African Journals Online (AJOL)

    Preferred Customer

    Luminescent materials [1, 2] have extensive applications in medical diagnostics, molecular biology, aviation, and material science. The incorporation of boron atoms into extended organic π-systems is widely studied due to intriguing electronic and photophysical properties. These properties are commonly arisen from the ...

  1. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.


    The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the the......The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated...

  2. Electron vortex magnetic holes: a nonlinear coherent plasma structure

    CERN Document Server

    Haynes, Christopher T; Camporeale, Enrico; Sundberg, Torbjorn


    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional PIC simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is ...

  3. Electronic Structures of LNA Phosphorothioate Oligonucleotides

    DEFF Research Database (Denmark)

    Bohr, Henrik G.; Shim, Irene; Stein, Cy


    Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM) calculations and chromatography experiments on locked nucleic acid (LNA) phosphorothioate (PS) oligonucleotides. iso-potential electrostatic surfaces...... or differentiate between the individual PS diastereoisomers determined by the position of sulfur atoms. Rules are derived from the electronic calculations of these molecules and include the effects of the phosphorothioate chirality and formation of electrostatic potential surfaces. Physical and electrochemical...


    African Journals Online (AJOL)

    At the same time, the first absorptions in the electronic spectra and the stretching vibrations of the C-C as well as C-H bonds in the IR spectra of these compounds compared with those of the parent compound are red-shifted. Also, the 13C chemical shifts of the carbon atoms on the phenyl rings in these compounds are ...

  5. Screened coulomb hybrid DFT study on electronic structure and optical properties of anionic and cationic Te-doped anatase TiO2

    KAUST Repository

    Harb, Moussab


    The origin of the enhanced visible-light optical absorption in Te-doped bulk anatase TiO2 is investigated in the framework of DFT and DFPT within HSE06 in order to ensure accurate electronic structure and optical transition predictions. Various oxidation states of Te species are considered based on their structural location in bulk TiO2. In fact, TiO (2-x)Tex (with isolated Te2- species at Te-Te distance of 8.28 Å), TiO2Tex (with isolated TeO 2- species at Te-Te distance of 8.28 Å), TiO2Te 2x (with two concomitant TeO2- species at Te-Te distance of 4.11 Å), and Ti(1-2x)O2Te2x (with two neighboring Te4+ species at nearest-neighbor Te-Te distance of 3.05 Å) show improved optical absorption responses in the visible range similarly as it is experimentally observed in Te-doped TiO2 powders. The optical absorption edges of TiO(2-x)Tex, TiO 2Tex, and TiO2Te2x are found to be red-shifted by 400 nm compared with undoped TiO2 whereas that of Ti(1-2x)O2Te2x is red-shifted by 150 nm. On the basis of calculated valence and conduction band edge positions of Te-doped TiO2, only TiO(2-x)Tex and Ti (1-2x)O2Te2x show suitable potentials for overall water splitting under visible-light irradiation. The electronic structure analysis revealed narrower band gaps of 1.12 and 1.17 eV with respect to undoped TiO2, respectively, resulting from the appearance of new occupied electronic states in the gap of TiO2. A delocalized nature of the gap states is found to be much more pronounced in TiO (2-x)Tex than that with Ti(1-2x)O 2Te2x due to the important contribution of numerous O 2p orbitals together with Te 5p orbitals. © 2013 American Chemical Society.

  6. Synthesis, Optical and Structural Properties of Copper Sulfide Nanocrystals from Single Molecule Precursors

    Directory of Open Access Journals (Sweden)

    Peter A. Ajibade


    Full Text Available We report the synthesis and structural studies of copper sulfide nanocrystals from copper (II dithiocarbamate single molecule precursors. The precursors were thermolysed in hexadecylamine (HDA to prepare HDA-capped CuS nanocrystals. The optical properties of the nanocrystals studied using UV–visible and photoluminescence spectroscopy showed absorption band edges at 287 nm that are blue shifted, and the photoluminescence spectra show emission curves that are red-shifted with respect to the absorption band edges. These shifts are as a result of the small crystallite sizes of the nanoparticles leading to quantum size effects. The structural studies were carried out using powder X-ray diffraction (XRD, transmission electron microscopy (TEM, scanning electron microscopy (SEM, energy dispersive X-ray spectroscopy (EDS, and atomic force microscopy. The XRD patterns indicates that the CuS nanocrystals are in hexagonal covellite crystalline phases with estimated particles sizes of 17.3–18.6 nm. The TEM images showed particles with almost spherical or rod shapes, with average crystallite sizes of 3–9.8 nm. SEM images showed morphology with ball-like microspheres on the surfaces, and EDS spectra confirmed the presence of CuS nanoparticles.

  7. Electronic shell structure and chemisorption on gold nanoparticles

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Kleis, Jesper; Thygesen, Kristian Sommer


    We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based simulated annealing. Cluster geometries are found...

  8. Structural disorder and electron transport in graphene at low temperatures (United States)

    Bobenko, N. G.; Egorushkin, V. E.; Melnikova, N. V.; Ponomarev, A. N.; Belosludtseva, A. A.; Barkalov, L. D.


    A theoretical study of electron transport characteristics of metalized epitaxial graphene with impurities and structural inhomogeneous of the short-range order type was performed. The electron relaxation time, mean free path, and diffusion coefficient were calculated and shown to be of the same order of magnitude as the corresponding values for phonon characteristics. It means that electron scattering on the short-range ordered domains has to be taken into account, especially at low temperatures when it may dominate phonon scattering.

  9. Site-specific electronic structure of bacterial surface protein layers (United States)

    Vyalikh, D. V.; Kummer, K.; Kade, A.; Blüher, A.; Katzschner, B.; Mertig, M.; Molodtsov, S. L.


    We applied resonant photoemission and X-ray absorption spectroscopy for a detailed characterization of the valence electronic structure of the regular two-dimensional bacterial surface protein layer of Bacillus sphaericus NCTC 9602. Using this approach, we detected valence electron emission from specific chemical sites. In particular, it was found that electrons from the π clouds of aromatic systems make large contributions to the highest occupied molecular orbitals.

  10. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    NARCIS (Netherlands)

    C.T. Haynes; D. Burgess; E. Camporeale (Enrico); T. Sundberg


    htmlabstractWe report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron

  11. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh


    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  12. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  13. NMR Probe for Electrons in Semiconductor Mesoscopic Structures

    Indian Academy of Sciences (India)


    Nov 14, 2009 ... Strongly correlated electron systems: Overview. Problem: How to detect the electronic state in nanoscale structures. Two examples where the usual methods don't work. Solution: We showed NMR techniques can be very useful in such circumstances. Outline ...

  14. Small round structured viruses (SRSVs) and transmission electron ...

    African Journals Online (AJOL)

    Small round structured viruses (SRSVs) and transmission electron microscopy. Etsuko Tajiri-Utagawa. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. Article Metrics. Metrics Loading ... Metrics powered by PLOS ALM

  15. Structure and electron-ion correlation of liquid germanium

    Energy Technology Data Exchange (ETDEWEB)

    Kawakita, Y. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)]. E-mail:; Fujita, S. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Kohara, S. [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Mikazuki-cho, Hyogo 679-5198 (Japan); Ohshima, K. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Fujii, H. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Yokota, Y. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Takeda, S. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)


    Structure factor of liquid germanium (Ge) has a shoulder at {theta} = 3.2 A{sup -1} in the high-momentum-transfer region of the first peak. To investigate the origin of such a non-simplicity in the structure, high energy X-ray diffraction measurements have been performed using 113.26 keV incident X-ray, at BL04B2 beamline of SPring-8. By a combination of the obtained structure factor with the reported neutron diffraction data, charge density function and electron-ion partial structure factor have been deduced. The peak position of the charge distribution is located at about 1 A, rather smaller r value than the half value of nearest neighbor distance ({approx}2.7 A), which suggests that valence electrons of liquid Ge play a role of screening electrons around a metallic ion rather than covalently bonding electrons.

  16. The electronic structure of MnBi

    NARCIS (Netherlands)

    Coehoorn, R.; Groot, R.A. de


    The first self-consistent spin-polarised band-structure calculation of the ferromagnetic compound MnBi in its low-temperature phase has been performed. The spin-orbit interaction was treated as a perturbation using scalar-relativistic wavefunctions. On the Mn atoms an effective 3d5.5 configuration

  17. Electron Diffraction Determination of Nanoscale Structures

    Energy Technology Data Exchange (ETDEWEB)

    Parks, Joel H


    Dominant research results on adsorption on gold clusters are reviewed, including adsorption of H{sub 2}O and O{sub 2} on gold cluster cations and anions, kinetics of CO adsorption to middle sized gold cluster cations, adsorption of CO on Au{sub n}{sup +} with induced changes in structure, and H{sub 2}O enhancement of CO adsorption.

  18. The electronic structure of TiN and VN : X-ray and electron spectra compared to band structure calculations

    NARCIS (Netherlands)

    Soriano, L; Abbate, M; Pen, H; Prieto, P; Sanz, JM

    We studied the electronic structure of TiN and VN by means of band structure calculations and spectroscopic techniques. The band structure calculations show that the bonding in these compounds is mostly covalent. The Fermi level intersects the transition metal 3d bands giving rise to the metallic

  19. Electron-Phonon Renormalization of Electronic Band Structures of C Allotropes and BN Polymorphs (United States)

    Tutchton, Roxanne M.; Marchbanks, Christopher; Wu, Zhigang

    The effect of lattice vibration on electronic band structures has been mostly neglected in first-principles calculations because the electron-phonon (e-ph) renormalization of quasi-particle energies is often small (Career Award (Grant No. DE-SC0006433). Computations were carried out at the Golden Energy Computing Organization at CSM and the National Energy Research Scientific Computing Center (NERSC).

  20. Tight-binding analysis of the electronic states in AlAs with N isoelectronic impurities

    Energy Technology Data Exchange (ETDEWEB)

    Jo, M., E-mail: [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198 (Japan); Mano, T.; Sakuma, Y.; Sakoda, K. [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)


    Incorporation of nitrogen (N) atoms into III–V semiconductors significantly changes their electronic structures. The aim of this study was to assess the electronic states in AlAs that contained N impurities. An sp{sup 3}s{sup *} tight-binding model along with valence-force-field strain calculations were used to obtain the energy levels in N-doped AlAs. The calculations showed that an isolated N atom formed a resonant state above the conduction band edge in AlAs. In contrast, NN{sub 1}[110] and NN{sub 4}[220] pairs formed bound states inside the band gap. The formation of two bound states was consistent with the photoluminescence spectrum of N δ-doped AlAs.

  1. Structural complexities in the active layers of organic electronics. (United States)

    Lee, Stephanie S; Loo, Yueh-Lin


    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  2. Radiation of relativistic electrons in a periodic wire structure

    Energy Technology Data Exchange (ETDEWEB)

    Soboleva, V.V., E-mail:; Naumenko, G.A.; Bleko, V.V.


    We present in this work the experimental investigation of the interaction of relativistic electron field with periodic wire structures. We used two types of the targets in experiments: flat wire target and sandwich wire target that represent the right triangular prism. The measurements were done in millimeter wavelength region (10–40 mm) on the relativistic electron beam with energy of 6.2 MeV in far-field zone. We showed that bunched electron beam passing near wire metamaterial prism generates coherent Cherenkov radiation. The experiments with flat wire target were carried out in two geometries. In the first geometry the electron beam passed close to the flat wire target surface. In the second case the electron beam passed through the flat wire structure with generation of a coherent backward transition radiation (CBTR). The comparison of the Cherenkov radiation intensity and BTR intensity from the flat wire target and from the flat conductive target (conventional BTR) was made.

  3. Electrons and photons in periodic structures

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor

    with the numerically exact results we discuss the validity of certain approximative methods for calculating the exchange interaction. These ideas are applied also to graphene, where the emergence of a band gap is in itself interesting in that it turns the otherwise semimetallic graphene into a semiconductor, paving...... the way for graphene transistors. Photonic band gaps can be engineered using structures with a periodic modulations of the refractive index, commonly referred to as photonic crystal. We discuss the application of photonic crystals to slow light phenomena, where advantage is taken of the divergence...


    Energy Technology Data Exchange (ETDEWEB)



    We explored both experimentally and theoretically the behavior of materials at stresses close to their theoretical strength. This involves the preparation of ultra fine scale structures by a variety of fabrication methods. In the past year work has concentrated on wire drawing of in situ composites such as Cu-Ag and Cu-Nb. Materials were also fabricated by melting alloys in glass and drawing them into filaments at high temperatures by a method known as Taylor wire technique. Cu-Ag microwires have been drawn by this technique to produce wires 10 {micro}m in diameter that consist of nanoscale grains of supersaturated solid solution. Organogels formed from novel organic gelators containing cholesterol tethered to squaraine dyes or trans-stilbene derivatives have been studied from several different perspectives. The two types of molecules are active toward several organic liquids, gelling in some cases at w/w percentages as low as 0.1. While relatively robust, acroscopically dry gels are formed in several cases, studies with a variety of probes indicate that much of the solvent may exist in domains that are essentially liquid-like in terms of their microenvironment. The gels have been imaged by atomic force microscopy and conventional and fluorescence microscopy, monitoring both the gelator fluorescence in the case of the stilbene-cholesterol gels and, the fluorescence of solutes dissolved in the solvent. Remarkably, our findings show that several of the gels are composed of similarly appearing fibrous structures visible at the nano-, micro-, and macroscale.

  5. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...... metals, and the localization of 3d, 4f, and 5f electrons in the 3d metal monoxides, the light lanthanides, and the actinides, respectively, as well as the cohesive properties of metals in general.!......The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...

  6. Electronic spectra of structurally deformed lutein. (United States)

    Macernis, Mindaugas; Sulskus, Juozas; Duffy, Christopher D P; Ruban, Alexander V; Valkunas, Leonas


    Quantum chemical calculations have been employed for the investigation of the lowest excited electronic states of lutein, with particular reference to its function within light harvesting antenna complexes of higher plants. Through comparative analysis obtained by using different methods based on gas-phase calculations of the spectra, it was determined that variations in the lengths of the long C-C valence bonds and the dihedral angles of the polyene chain are the dominant factors in determining the spectral properties of Lut 1 and Lut 2 corresponding to the deformed lutein molecules taken from crystallographic data of the major pigment-protein complex of photosystem II. By MNDO-CAS-CI method, it was determined that the two singlet B(u) states of lutein (nominally 1B(u)(-)* and 1B(u)(+)) arise as a result of mixing of the canonical 1B(u)(-) and 1B(u)(+) states of the all-trans polyene due to the presence of the ending rings in lutein. The 1B(u)(-)* state of lutein is optically allowed, while the 1B(u)(-) of a pure all-trans polyene chain is optically forbidden. As demonstrated, the B(u) states are much more sensitive to minor distortions of the conjugated chain due to mixing of the canonical states, resulting in states of poorly defined particle-hole symmetry. Conversely, the A(g) states are relatively robust with respect to geometric distortion, and their respective inversion and particle-hole symmetries remain relatively well-defined.

  7. Writing Electron Dot Structures: Abstract of Issue 9905M (United States)

    Magnell, Kenneth R.


    Writing Electron Dot Structures is a computer program for Mac OS that provides drill with feedback for students learning to write electron dot structures. While designed for students in the first year of college general chemistry it may also be used by high school chemistry students. A systematic method similar to that found in many general chemistry texts is employed: determine the number of valence shell electrons, select the central atom, construct a skeleton, add electrons to complete octets, examine the structure for resonance forms. During the construction of a structure, the student has the option of quitting, selecting another formula, or returning to a previous step. If an incorrect number of electrons is entered the student may not proceed until the correct number is entered. The symbol entered for the central atom must follow accepted upper/lower case practice, and entry of the correct symbol must be accomplished before proceeding to the next step. A periodic table is accessible and feedback provides assistance for these steps. Construction of the skeleton begins with the placement of the central atom. Atoms can be added, moved, or removed. Prompts and feedback keep the student informed of progress and problems. A correct skeleton is required before proceeding to the next step. Completion of the structure begins with the addition of electron pairs to form the required bonds. Remaining electrons are added to complete the formation of multiple bonds, assure compliance with the octet rule, and form expanded octets. Resonance forms are made by moving or removing and replacing electron pairs in the existing skeleton. Prompts and feedback guide the student through this process. A running tally of bond pairs, unshared pairs, octets, electrons used, and electrons remaining is provided during this step. Screens from Writing Electron Dot Structures Hardware and Software Requirements Hardware and software requirements for Writing Electron Dot Structures are shown

  8. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons (United States)

    Yang, Huihui; Chen, Hongshan


    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://

  9. Structure and electronic properties of amorphous WO3

    NARCIS (Netherlands)

    Wijs, G.A. de; Groot, R.A. de


    The structure and electronic structure of amorphous WO3 were studied with first-principles density-functional calculations. Upon amorphization, a large increase of the band gap is observed. The empty states exhibit a tendency towards localization. We studied the filling of these states as induced by

  10. Electronic band structure of PuCoGa sub 5

    CERN Document Server

    Szajek, A


    The electronic band structure is presented for PuCoGa sub 5 , the recently discovered superconductor with T sub C approx 18 K. The band structure is calculated by the tight-binding linear muffin-tin orbital method in the atomic sphere approximation. (letter to the editor)

  11. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    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 ...

  12. Electronic band-structure calculations of some magnetic chromium compounds

    NARCIS (Netherlands)



    In this paper band-structure calculations of CrS, CrSe, Cr3Se4 and CrSb are presented. Together with our accompanying results for the chromium tellurides, these calculations give a coherent picture of the changes in the electronic structure caused by anion substitution and by introduction of cation

  13. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    Energy Technology Data Exchange (ETDEWEB)

    Haynes, Christopher T., E-mail:; Burgess, David; Sundberg, Torbjorn [School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Camporeale, Enrico [Multiscale Dynamics, Centrum Wiskunde and Informatica (CWI), Amsterdam (Netherlands)


    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  14. Chemical modulation of electronic structure at the excited state (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.


    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  15. Orbital approach to the electronic structure of solids

    CERN Document Server

    Canadell, Enric; Iung, Christophe


    This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

  16. Design Considerations for Optimized Lateral Spring Structures for Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.


    The market for wearable electronics has been gaining momentum in the recent years. For completely electronic wearable textiles with integrated sensors, actuators, computing units and communication circuitry, it is important that there is significant stretchability. This stretchability can be obtained by introducing periodic stretchable structures between the electronic circuits. In this work, we derive the equations and constraints governing the stretchability in horseshoe lateral spring structures. We have derived the optimum design and the parameters therein, to help develop the best spring structures for a given stretchability. We have also developed a figure of merit, called area efficiency of stretchability, to compare all twodimensional stretchable systems. Finally, we experimentally verify the validity of our equations by fabricating a metal/polymer bilayer thin film based stretchable horseshoe lateral spring structures. We obtain a stretchability of 1.875 which is comparable to the theoretical maxima of 2.01 for the given parameters.

  17. Studies on electronic structure of GaN(0001) surface

    CERN Document Server

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K


    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

  18. Structure and electronic properties of lead-selenide nanocrystal solids (United States)

    Whitham, Kevin

    Recent advances in the controlled formation of nanocrystal superlattices have potential for creating materials with properties by design. The ability to tune nanocrystal size, shape and composition as well as symmetry of the superlattice opens routes to new materials. Calculations of such materials predict interesting electronic phenomena including topological states and Dirac cones, however experimental support is lacking. We have investigated electron localization in nanocrystal superlattices using a combination of advanced structural characterization techniques and charge transport measurements. Recent experimental efforts to improve the electronic properties of nanocrystal solids have focused on increasing inter-dot coupling. However, this approach only leads to electronic bands if the coupling energy can overcome energetic and translational disorder. We have investigated oriented-attachment as a method to create nanocrystal superlattices with increased coupling and translational order. We show that epitaxially connected superlattices form by a coherent phase transformation that is sensitive to structural defects and ligand length. In order to measure intrinsic electronic properties we demonstrate control over electronic defects by tailoring surface chemistry and device architecture. To probe charge transport in these structures we performed variable temperature field-effect measurements. By integrating structure analysis, surface chemistry, and transport measurements we find that carriers are localized to a few superlattice constants due to disorder. Importantly, our analysis shows that greater delocalization is possible by optimizing dot-to-dot bonding, thus providing a path forward to create quantum dot solids in which theoretically predicted properties can be realized.

  19. Membrane protein structures without crystals, by single particle electron cryomicroscopy. (United States)

    Vinothkumar, Kutti R


    It is an exciting period in membrane protein structural biology with a number of medically important protein structures determined at a rapid pace. However, two major hurdles still remain in the structural biology of membrane proteins. One is the inability to obtain large amounts of protein for crystallization and the other is the failure to get well-diffracting crystals. With single particle electron cryomicroscopy, both these problems can be overcome and high-resolution structures of membrane proteins and other labile protein complexes can be obtained with very little protein and without the need for crystals. In this review, I highlight recent advances in electron microscopy, detectors and software, which have allowed determination of medium to high-resolution structures of membrane proteins and complexes that have been difficult to study by other structural biological techniques. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

  20. Impact of amorphization on the electronic properties of Zn-Ir-O systems (United States)

    Muñoz Ramo, David; Bristowe, Paul D.


    We analyze the geometry and electronic structure of a series of amorphous Zn-Ir-O systems using classical molecular dynamics followed by density functional theory taking into account two different charge states of Ir (+3 and  +4). The structures obtained consist of a matrix of interconnected metal-oxygen polyhedra, with Zn adopting preferentially a coordination of 4 and Ir a mixture of coordinations between 4 and 6 that depend on the charge state of Ir and its concentration. The amorphous phases display reduced band gaps compared to crystalline ZnIr2O4 and exhibit localized states near the band edges, which harm their transparency and hole mobility. Increasing amounts of Ir in the Ir4+ phases decrease the band gap further while not altering it significantly in the Ir3+ phases. The results are consistent with recent transmittance and resistivity measurements.

  1. Efficient electronic structure methods applied to metal nanoparticles

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth

    Nano-scale structures are increasingly applied in the design of catalysts and electronic devices. A theoretical understanding of the basic properties of such systems is enabled through modern electronic structure methods such as density functional theory. This thesis describes the development of ...... the total energy through the creation of gaps. Clusters larger than 100 atoms can elongate systematically by up to 15 %. This demonstrates a complex interdependence between electronic and geometric structure in a size regime which in most cases has been studied semiempirically.......Nano-scale structures are increasingly applied in the design of catalysts and electronic devices. A theoretical understanding of the basic properties of such systems is enabled through modern electronic structure methods such as density functional theory. This thesis describes the development......Gene/P architecture. Real-space calculations are performed to investigate the convergence of chemical properties of Au and Pt clusters toward the bulk limit. Specically we study chemisorption of O and CO on cuboctahedral clusters up to 1415 atoms using up to 65536 CPU cores. Small clusters almost universally bind...

  2. Variability of Protein Structure Models from Electron Microscopy. (United States)

    Monroe, Lyman; Terashi, Genki; Kihara, Daisuke


    An increasing number of biomolecular structures are solved by electron microscopy (EM). However, the quality of structure models determined from EM maps vary substantially. To understand to what extent structure models are supported by information embedded in EM maps, we used two computational structure refinement methods to examine how much structures can be refined using a dataset of 49 maps with accompanying structure models. The extent of structure modification as well as the disagreement between refinement models produced by the two computational methods scaled inversely with the global and the local map resolutions. A general quantitative estimation of deviations of structures for particular map resolutions are provided. Our results indicate that the observed discrepancy between the deposited map and the refined models is due to the lack of structural information present in EM maps and thus these annotations must be used with caution for further applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Studying atomic structures by aberration-corrected transmission electron microscopy. (United States)

    Urban, Knut W


    Seventy-five years after its invention, transmission electron microscopy has taken a great step forward with the introduction of aberration-corrected electron optics. An entirely new generation of instruments enables studies in condensed-matter physics and materials science to be performed at atomic-scale resolution. These new possibilities are meeting the growing demand of nanosciences and nanotechnology for the atomic-scale characterization of materials, nanosynthesized products and devices, and the validation of expected functions. Equipped with electron-energy filters and electron-energy-loss spectrometers, the new instruments allow studies not only of structure but also of elemental composition and chemical bonding. The energy resolution is about 100 milli-electron volts, and the accuracy of spatial measurements has reached a few picometers. However, understanding the results is generally not straightforward and only possible with extensive quantum-mechanical computer calculations.

  4. Electronic structure of hafnium: A Compton profile study

    Indian Academy of Sciences (India)

    The calculations were done for the hexagonal (P63/mmc) structure of Hf with lattice parameters a = 3.195 Å and c = 5.051 Å. ECP's have been taken from [25] and the valence basis sets for 5d and 6s electrons have been used after reoptimiza- tion. It may be mentioned that due to the non-availability of all electron basis sets.

  5. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene


    Bi-Ru Wu; Chih-Kai Yang


    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate...

  6. Theoretical studies of the electronic structure of small metal clusters (United States)

    Jordan, K. D.


    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  7. Super instruction architecture of petascale electronic structure software: the story (United States)

    Lotrich, V. F.; Ponton, J. M.; Perera, A. S.; Deumens, E.; Bartlett, R. J.; Sanders, B. A.


    Theoretical methods in chemistry lead to algorithms for the computation of electronic energies and other properties of electronic wave functions that require large numbers of floating point operations and involve large data sets. Thus, computational chemists are very interested in using massively parallel computer systems and in particular the new petascale systems. In this paper we discuss a new programming paradigm that was developed at the Quantum Theory Project to construct electronic structure software that can scale to large numbers of cores of the order of 100,000 and beyond to solve problems in materials engineering relevant to the problems facing society today.

  8. Atomic and Electronic Structure of Defects in Semiconductors. (United States)


    Ultramicroscopy, (1981) Vol 7, p. 59-64. 3. "Electron Energy Loss Spectroscopy as a probe of the Local Atomic Environment" O.L. Krivanek , M.M. Disko, J...Electron Energy-Loss Spectra, M.M. Disko, O.L. Krivanek and P. Rez, Phys. Rev. B15, #6, p. 4252 (1982). 8. "Electronic Structure of the Unreconstructed 30...and Preliminary Orientation Depencence Results" M. Disko, 0. Krivanek and J.C.H. Spence, Proc. EMSA, 1981. G.W. Bailey, Ed, Claitors Publishing Division

  9. Structure and thermodynamic properties of relativistic electron gases. (United States)

    Liu, Yu; Wu, Jianzhong


    Relativistic effect is important in many quantum systems but theoretically complicated from both fundamental and practical perspectives. Herein we introduce an efficient computational procedure to predict the structure and energetic properties of relativistic quantum systems by mapping the Pauli principle into an effective pairwise-additive potential such that the properties of relativistic nonquantum systems can be readily predicted from conventional liquid-state methods. We applied our theoretical procedure to relativistic uniform electron gases and compared the pair correlation functions with those for systems of nonrelativistic electrons. A simple analytical expression has been developed to correlate the exchange-correlation free energy of relativistic uniform electron systems.

  10. Atomic and electronic structure of exfoliated black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)


    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  11. Electron confinement in thin metal films. Structure, morphology and interactions

    Energy Technology Data Exchange (ETDEWEB)

    Dil, J.H.


    This thesis investigates the interplay between reduced dimensionality, electronic structure, and interface effects in ultrathin metal layers (Pb, In, Al) on a variety of substrates (Si, Cu, graphite). These layers can be grown with such a perfection that electron confinement in the direction normal to the film leads to the occurrence of quantum well states in their valence bands. These quantum well states are studied in detail, and their behaviour with film thickness, on different substrates, and other parameters of growth are used here to characterise a variety of physical properties of such nanoscale systems. The sections of the thesis deal with a determination of quantum well state energies for a large data set on different systems, the interplay between film morphology and electronic structure, and the influence of substrate electronic structure on their band shape; finally, new ground is broken by demonstrating electron localization and correlation effects, and the possibility to measure the influence of electron-phonon coupling in bulk bands. (orig.)

  12. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    are explained in detail and many examples are given. This provides a full understanding of how the code works and how the outcome should be interpreted. Secondly, it gives an extensive discussion of calculated results for the electronic structure of 3-dimensional, 2-dimensional and finite systems and comparison......The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... and use their knowledge to design new materials for a vast range of applications. Todays hottest topics are, amongst many others, better materials for energy conversion (e.g. solar cells), energy storage (batteries) and catalysts for the removal of environmentally dangerous exhausts. The mentioned...

  13. Structural and electronic properties of dense liquid and amorphous nitrogen

    Energy Technology Data Exchange (ETDEWEB)

    Boates, B; Bonev, S A


    We present first-principles calculations of the structural and electronic properties of liquid nitrogen in the pressure-temperature range of 0-200 GPa and 2000-6000 K. The molecular-polymerization and molecular-atomic liquid phase boundaries have been mapped over this region. We find the polymeric liquid to be metallic, similar to what has been reported for the higher-temperature atomic fluid. An explanation of the electronic properties is given based on the structure and bonding character of the transformed liquids. We discuss the structural and bonding differences between the polymeric liquid and insulating solid cubic-gauche nitrogen to explain the differences in their electronic properties. Furthermore, we discuss the mechanism responsible for charge transport in polymeric nitrogen systems to explain the conductivity of the polymeric fluid and the semi-conducting nature of low-temperature amorphous nitrogen.

  14. Electronic structure of one electron confined in three-dimensional quantum dots (United States)

    Haddad, Huda; Nammas, F. S.; Al Shorman, M. M.; Shukri, A. A.


    We study the electronic structure of three-dimensional quantum dots with one electron using the canonical formalism. The confining potential is assumed to be spatially isotropic and harmonic. For one electron the energy spectrum, heat capacity and Helmholtz free energy are calculated as a function of temperature and confinement strength. We find that the internal energy for one-electron artificial atoms and the heat capacity are nearly independent of confinement frequency at high temperatures, while at low temperatures the energy-level structure and heat capacity are shown to be strongly dependent on the confinement strength. In addition, the heat capacity decreases less rapidly with increasing confinement frequency at appropriate temperatures and energy levels are almost linear. Also, the Helmholtz-free energy is obtained to test the confinement and stability of the system.

  15. Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

    Directory of Open Access Journals (Sweden)

    Bruno Pignataro


    Full Text Available This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions.

  16. Electronic structure of ordered and disordered Fe sub 3 Pt

    CERN Document Server

    Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J


    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  17. Comparison of electronic structure between monolayer silicenes on Ag (111) (United States)

    Chun-Liang, Lin; Ryuichi, Arafune; Maki, Kawai; Noriaki, Takagi


    The electronic structures of monolayer silicenes (4 × 4 and ) grown on Ag (111) surface are studied by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states. The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations. Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid for Scientific Research (Grant Nos. 24241040 and 25110008) and the World Premier International Research Center Initiative (WPI), MEXT, Japan.

  18. Electromagnetic Structure and Electron Acceleration in Shock-Shock Interaction (United States)

    Nakanotani, Masaru; Matsukiyo, Shuichi; Hada, Tohru; Mazelle, Christian X.


    A shock-shock interaction is investigated by using a one-dimensional full particle-in-cell simulation. The simulation reproduces the collision of two symmetrical high Mach number quasi-perpendicular shocks. The basic structure of the shocks and ion dynamics is similar to that obtained by previous hybrid simulations. The new aspects obtained here are as follows. Electrons are already strongly accelerated before the two shocks collide through multiple reflection. The reflected electrons self-generate waves upstream between the two shocks before they collide. The waves far upstream are generated through the right-hand resonant instability with the anomalous Doppler effect. The waves generated near the shock are due to firehose instability and have much larger amplitudes than those due to the resonant instability. The high-energy electrons are efficiently scattered by the waves so that some of them gain large pitch angles. Those electrons can be easily reflected at the shock of the other side. The accelerated electrons form a power-law energy spectrum. Due to the accelerated electrons, the pressure of upstream electrons increases with time. This appears to cause the deceleration of the approaching shock speed. The accelerated electrons having sufficiently large Larmor radii are further accelerated through the similar mechanism working for ions when the two shocks are colliding.

  19. Measurement of the Electron Structure Function at LEP energies

    CERN Document Server

    Abdallah, J; Adam, W; Adzic, P; Albrecht, T; Alemany-Fernandez, R; Allmendinger, T; Allport, P P; Amaldi, U; Amapane, N; Amato, S; Anashkin, E; Andreazza, A; Andringa, S; Anjos, N; Antilogus, P; Apel, W-D; Arnoud, Y; Ask, S; Asman, B; Augustin, J E; Augustinus, A; Baillon, P; Ballestrero, A; Bambade, P; Barbier, R; Bardin, D; Barker, G J; Baroncelli, A; Battaglia, M; Baubillier, M; Becks, K-H; Begalli, M; Behrmann, A; Ben-Haim, E; Benekos, N; Benvenuti, A; Berat, C; Berggren, M; Bertrand, D; Besancon, M; Besson, N; Bloch, D; Blom, M; Bluj, M; Bonesini, M; Boonekamp, M; Booth, P S L; Borisov, G; Botner, O; Bouquet, B; Bowcock, T J V; Boyko, I; Bracko, M; Brenner, R; Brodet, E; Bruckman, P; Brunet, J M; Buschbeck, B; Buschmann, P; Calvi, M; Camporesi, T; Canale, V; Carena, F; Castro, N; Cavallo, F; Chapkin, M; Charpentier, Ph; Checchia, P; Chierici, R; Chliapnikov, P; Chudoba, J; Chung, S U; Cieslik, K; Collins, P; Contri, R; Cosme, G; Cossutti, F; Costa, M J; Crennell, D; Cuevas, J; D'Hondt, J; da Silva, T; Da Silva, W; Della Ricca, G; De Angelis, A; De Boer, W; De Clercq, C; De Lotto, B; De Maria, N; De Min, A; de Paula, L; Di Ciaccio, L; Di Simone, A; Doroba, K; Drees, J; Eigen, G; Ekelof, T; Ellert, M; Elsing, M; Espirito Santo, M C; Fanourakis, G; Fassouliotis, D; Feindt, M; Fernandez, J; Ferrer, A; Ferro, F; Flagmeyer, U; Foeth, H; Fokitis, E; Fulda-Quenzer, F; Fuster, J; Gandelman, M; Garcia, C; Gavillet, Ph; Gazis, E; Gokieli, R; Golob, B; Gomez-Ceballos, G; Goncalves, P; Graziani, E; Grosdidier, G; Grzelak, K; Guy, J; Haag, C; Hallgren, A; Hamacher, K; Hamilton, K; Haug, S; Hauler, F; Hedberg, V; Hennecke, M; Hoffman, J; Holmgren, S-O; Holt, P J; Houlden, M A; Jackson, J N; Jarlskog, G; Jarry, P; Jeans, D; Johansson, E K; Jonsson, P; Joram, C; Jungermann, L; Kapusta, F; Katsanevas, S; Katsoufis, E; Kernel, G; Kersevan, B P; Kerzel, U; King, B T; Kjaer, N J; Kluit, P; Kokkinias, P; Kourkoumelis, C; Kouznetsov, O; Krumstein, Z; Kucharczyk, M; Lamsa, J; Leder, G; Ledroit, F; Leinonen, L; Leitner, R; Lemonne, J; Lepeltier, V; Lesiak, T; Liebig, W; Liko, D; Lipniacka, A; Lopes, J H; Lopez, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J; Malek, A; Maltezos, S; Mandl, F; Marco, J; Marco, R; Marechal, B; Margoni, M; Marin, J-C; Mariotti, C; Markou, A; Martinez-Rivero, C; Masik, J; Mastroyiannopoulos, N; Matorras, F; Matteuzzi, C; Mazzucato, F; Mazzucato, M; Mc Nulty, R; Meroni, C; Migliore, E; Mitaroff, W; Mjoernmark, U; Moa, T; Moch, M; Moenig, K; Monge, R; Montenegro, J; Moraes, D; Moreno, S; Morettini, P; Mueller, U; Muenich, K; Mulders, M; Mundim, L; Murray, W; Muryn, B; Myatt, G; Myklebust, T; Nassiakou, M; Navarria, F; Nawrocki, K; Nemecek, S; Nicolaidou, R; Nikolenko, M; Oblakowska-Mucha, A; Obraztsov, V; Olshevski, A; Onofre, A; Orava, R; Osterberg, K; Ouraou, A; Oyanguren, A; Paganoni, M; Paiano, S; Palacios, J P; Palka, H; Papadopoulou, Th D; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Passon, O; Peralta, L; Perepelitsa, V; Perrotta, A; Petrolini, A; Piedra, J; Pieri, L; Pierre, F; Pimenta, M; Piotto, E; Podobnik, T; Poireau, V; Pol, M E; Polok, G; Pozdniakov, V; Pukhaeva, N; Pullia, A; Radojicic, D; Rebecchi, P; Rehn, J; Reid, D; Reinhardt, R; Renton, P; Richard, F; Ridky, J; Rivero, M; Rodriguez, D; Romero, A; Ronchese, P; Roudeau, P; Rovelli, T; Ruhlmann-Kleider, V; Ryabtchikov, D; Sadovsky, A; Salmi, L; Salt, J; Sander, C; Savoy-Navarro, A; Schwickerath, U; Sekulin, R; Siebel, M; Sisakian, A; Slominski, W; Smadja, G; Smirnova, O; Sokolov, A; Sopczak, A; Sosnowski, R; Spassov, T; Stanitzki, M; Stocchi, A; Strauss, J; Stugu, B; Szczekowski, M; Szeptycka, M; Szumlak, T; Szwed, J; Tabarelli, T; Tegenfeldt, F; Timmermans, J; Tkatchev, L; Tobin, M; Todorovova, S; Tome, B; Tonazzo, A; Tortosa, P; Travnicek, P; Treille, D; Tristram, G; Trochimczuk, M; Troncon, C; Turluer, M L; Tyapkin, I A; Tyapkin, P; Tzamarias, S; Uvarov, V; Valenti, G; Van Dam, P; Van Eldik, J; van Remortel, N; Van Vulpen, I; Vegni, G; Veloso, F; Venus, W; Verdier, P; Verzi, V; Vilanova, D; Vitale, L; Vrba, V; Wahlen, H; Washbrook, A J; Weiser, C; Wicke, D; Wickens, J; Wilkinson, G; Winter, M; Witek, M; Yushchenko, O; Zalewska, A; Zalewski, P; Zavrtanik, D; Zhuravlov, V; Zimin, N I; Zintchenko, A; Zupan, M


    The hadronic part of the Electron Structure Function (ESF) has been measured for the first time, using e+e- data collected by the DELPHI experiment at LEP, at centre-of-mass energies sqrt(s) = 91.2-209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The ESF data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the quasi-real photon virtuality contribution is significant. The presented data can serve as a cross-check of the photon structure function analyses and help in refining existing parametrizations.

  20. Toward Single Electron Nanoelectronics Using Self-Assembled DNA Structure. (United States)

    Tapio, Kosti; Leppiniemi, Jenni; Shen, Boxuan; Hytönen, Vesa P; Fritzsche, Wolfgang; Toppari, J Jussi


    DNA based structures offer an adaptable and robust way to develop customized nanostructures for various purposes in bionanotechnology. One main aim in this field is to develop a DNA nanobreadboard for a controllable attachment of nanoparticles or biomolecules to form specific nanoelectronic devices. Here we conjugate three gold nanoparticles on a defined size TX-tile assembly into a linear pattern to form nanometer scale isolated islands that could be utilized in a room temperature single electron transistor. To demonstrate this, conjugated structures were trapped using dielectrophoresis for current-voltage characterization. After trapping only high resistance behavior was observed. However, after extending the islands by chemical growth of gold, several structures exhibited Coulomb blockade behavior from 4.2 K up to room temperature, which gives a good indication that self-assembled DNA structures could be used for nanoelectronic patterning and single electron devices.

  1. Electronic structure of disordered alloys, surfaces and interfaces

    CERN Document Server

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter


    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  2. Electronic structure of nitrides PuN and UN

    Energy Technology Data Exchange (ETDEWEB)

    Lukoyanov, A. V., E-mail:; Anisimov, V. I. [Russian Academy of Sciences, Mikheev Institute of Metal Physics, Ural Branch (Russian Federation)


    The electronic structure of uranium and plutonium nitrides in ambient conditions and under pressure is investigated using the LDA + U + SO band method taking into account the spin–orbit coupling and the strong correlations of 5f electrons of actinoid ions. The parameters of these interactions for the equilibrium cubic structure are calculated additionally. The application of pressure reduces the magnetic moment in PuN due to predominance of the f{sup 6} configuration and the jj-type coupling. An increase in the occupancy of the 5f state in UN leads to a decrease in the magnetic moment, which is also detected in the trigonal structure of the UN{sub x} β phase (La{sub 2}O{sub 3}-type structure). The theoretical results are in good agreement with the available experimental data.

  3. Revealing electronic structure in atomically-engineered manganite thin films (United States)

    Monkman, Eric Justin

    Semiconductor technology is based on tuning the properties of devices by manipulating thin films and interfaces. Recently, this approach has been extended to complex oxides, where quantum many-body interactions give rise to emergent ground states not present in the parent materials. Rationally controlling and engineering correlated electronic phases has the potential to revolutionize modern electronics, but is hindered by the inability of current theory to account for the effects of many-body interactions on the underlying electronic structure. Manganites provide a particularly model system for studying many-body effects due to their complex electronic and magnetic phase diagrams, which give rise to many potentially useful properties. Despite extensive work on manganite films demonstrating numerous electronic phase transitions, little is directly known about how the electronic structure responds to the 'control parameters' accessible in thin films. This dissertation presents direct measurements of the electronic structure in La1-- xSrxMnO3 based thin films and interfaces through several phase transitions using a unique integrated oxide molecular-beam epitaxy and angle-resolved photoemission spectroscopy system. We observe the full Fermi surface and near-EF electronic structure of the ferromagnetic and A-type antiferromagnetic metallic phases, reconciling first-principles calculations with experiment for the first time. Furthermore, our results provide key insights into the polaronic nature of the metallic charge carriers. We then explore the mechanism underlying the insulating ground state for La2/3Sr1/3MnO3 under strong tensile strain. Our measurements rule out the scenarios of bandwidth or localization-driven metal-insulator transitions, and reveal an instability of the strongly interacting metal towards an ordered insulating phase that can be accessed through epitaxial strain. By next studying atomically precise interfaces in (LaMnO3)2n/(SrMnO 3)n superlattices

  4. Wurtzite-Derived Quaternary Oxide Semiconductor Cu2ZnGeO4: Its Structural Characteristics, Optical Properties, and Electronic Structure. (United States)

    Kita, Masao; Suzuki, Issei; Ohashi, Naoki; Omata, Takahisa


    The quaternary I2-II-IV-O4 semiconductor, Cu2ZnGeO4, with a wurtz-kesterite structure and 1.4 eV energy band gap has been synthesized for the first time via ion exchange of precursor Na2ZnGeO4. Its crystal structure was refined by Rietveld analysis, and the structural distortion was quantitatively evaluated based on the cation tetrahedral tilting and angle distortion indexes. The tetrahedral distortion in Cu2ZnGeO4 was smaller than in Ag2ZnGeO4 but larger than in β-CuGaO2, suggesting an indirect band gap of Cu2ZnGeO4. Density functional theory calculations using the functional of the local density approximation with corrections for on-site Coulomb interactions indicated that Cu2ZnGeO4 is an indirect semiconductor as expected from its structural feature. However, the energy difference between the direct and indirect band gaps is very small, suggesting that Cu2ZnGeO4 shows strong light absorption near the band edge.

  5. Electron Diffraction and High-Resolution Electron Microscopy of Mineral Structures (United States)

    Nord, Gordon L., Jr.

    This book is a well-written English translation of the original 1981 Russian edition, Strukturnoye issledovaniye mineralov metodami mikrodifraktsii i elechtronnoi mikroskopii vysokogo razresheniya. The 1987 English version has been extensively updated and includes references up to 1986. The book is essentially a text on the theoretical and experimental aspects of transmission electron microscopy and has chapters on the reciprocal lattice, electron diffraction (both kinematic and dynamic), and high-resolution electron microscopy.Electron diffraction is emphasized, especially its use for structure analysis of poorly crystalline and fine-grained phases not readily determined by the more exact X ray diffraction method. Two methods of electron diffraction are discussed: selected area electron diffraction (SAED) and oblique-texture electron diffraction (OTED); the latter technique is rarely used in the west and is never discussed in western electron microscopy texts. A SAED pattern is formed by isolating a small micrometer-size area with an aperture and obtaining single-crystal patterns from the diffracted beams. By tilting the sample and obtaining many patterns, a complete picture of the reciprocal lattice can be taken. An OTED pattern is formed when the incident electron beam passes through an inclined preparation consisting of a great number of thin platy crystals lying normal to the texture axis (axis normal to the support grid). To form an OTED pattern, the plates must all lie on a common face, such as a basal plane in phyllosilicates. Upon tilting the plates, an elliptical powder diffraction pattern is formed. Intensities measured from these patterns are used for a structural analysis of the platy minerals.

  6. Highlighting material structure with transmission electron diffraction correlation coefficient maps. (United States)

    Kiss, Ákos K; Rauch, Edgar F; Lábár, János L


    Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can ...

  8. CLOPW; a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard


    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It

  9. Effect of electron beam irradiation on the structure and optical ...

    Indian Academy of Sciences (India)

    Abstract. This work reports the effect of electron beam (EB) irradiation on the structure and optical properties of nanocrystalline nickel oxide (NiO) cubes. NiO nanocubes were synthesized by the chemical precipitation method. The characterization was carried out by employing analytical techniques like X-ray diffraction, ...

  10. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NVZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for enhancing the Sc atom ...

  11. Electronic structure and optical properties of prominent phases of ...

    Indian Academy of Sciences (India)


    Jun 19, 2017 ... Home; Journals; Pramana – Journal of Physics; Volume 89; Issue 1. Electronic structure and optical properties of prominent phases of ... SINGH1 MADHVENDRA NATH TRIPATHI1. Department of Pure and Applied Physics, Guru Ghasidas Vishwavidyalaya (Central University), Koni, Bilaspur 495 009, India ...

  12. Effect of alloying on the electronic structure and magnetic properties ...

    Indian Academy of Sciences (India)


    Abstract. We use the self-consistent, augmented space recursion technique to study the electronic structure and magnetic properties of alloys of the transition metals, Fe, Co and Ni with the noble metals, Ag and Au. We analyse the effect of local environment and the hybridization between the constituent bands on the elec-.

  13. Electronic structure and superconductivity of MgB2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  14. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)


    and the lowest unoccupied molecular orbital (LUMO) as a function of shape and size of the quantum dots. Our studies explain the ... Keywords. Quantum dots; empirical pseudo-potential; electronic structure; HOMO–LUMO gap. 1. Introduction ...... both the finite and infinite well EMA breaks down and introduces significant ...

  15. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  16. Quantitative structural analysis of binary nanocrystal superlattices by electron tomography

    NARCIS (Netherlands)

    Friedrich, H.|info:eu-repo/dai/nl/304837350; Gommes, C.J.; Overgaag, K.|info:eu-repo/dai/nl/304848603; Meeldijk, J.D.|info:eu-repo/dai/nl/323921647; Evers, W.H.|info:eu-repo/dai/nl/315553146; de Nijs, B.|info:eu-repo/dai/nl/315556749; Boneschanscher, M.P.; de Jongh, P.E.|info:eu-repo/dai/nl/186125372; Verkleij, A.J.|info:eu-repo/dai/nl/067490808; de Jong, K.P.|info:eu-repo/dai/nl/06885580X; van Blaaderen, A.|info:eu-repo/dai/nl/092946488; Vanmaekelbergh, D.A.M.|info:eu-repo/dai/nl/304829137


    Binary nanocrystal superlattices, that is, ordered structures of two sorts of nanocolloids, hold promise for a series of functional materials with novel collective properties. Here we show that based on electron tomography a comprehensive, quantitative, three-dimensional characterization of these

  17. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps. Keywords. Photo-catalysis; high-resolution RIXS; electronic structure. 1. Introduction. Photocatalysis is an emerging field that offers poten- tial to address some of the energy and waste manage- ment challenges.

  18. Electronic Structure, Localization and 5f Occupancy in Pu Materials

    Energy Technology Data Exchange (ETDEWEB)

    Joyce, John J. [Los Alamos National Laboratory; Beaux, Miles F. [Los Alamos National Laboratory; Durakiewicz, Tomasz [Los Alamos National Laboratory; Graham, Kevin S. [Los Alamos National Laboratory; Bauer, Eric D. [Los Alamos National Laboratory; Mitchell, Jeremy N. [Los Alamos National Laboratory; Tobash, Paul H. [Los Alamos National Laboratory; Richmond, Scott [Los Alamos National Laboratory


    The electronic structure of delta plutonium ({delta}-Pu) and plutonium compounds is investigated using photoelectron spectroscopy (PES). Results for {delta}-Pu show a small component of the valence electronic structure which might reasonably be associated with a 5f{sup 6} configuration. PES results for PuTe are used as an indication for the 5f{sup 6} configuration due to the presence of atomic multiplet structure. Temperature dependent PES data on {delta}-Pu indicate a narrow peak centered 20 meV below the Fermi energy and 100 meV wide. The first PES data for PuCoIn5 indicate a 5f electronic structure more localized than the 5fs in the closely related PuCoGa{sub 5}. There is support from the PES data for a description of Pu materials with an electronic configuration of 5f{sup 5} with some admixture of 5f{sup 6} as well as a localized/delocalized 5f{sup 5} description.

  19. Electronic structure of Fe- vs. Ru-based dye molecules

    DEFF Research Database (Denmark)

    Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis


    In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold...

  20. Three real-space discretization techniques in electronic structure calculations

    NARCIS (Netherlands)

    Torsti, T; Eirola, T; Enkovaara, J; Hakala, T; Havu, P; Havu, [No Value; Hoynalanmaa, T; Ignatius, J; Lyly, M; Makkonen, [No Value; Rantala, TT; Ruokolainen, J; Ruotsalainen, K; Rasanen, E; Saarikoski, H; Puska, MJ

    A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various

  1. Strain effects in the electronic structure of CrN (United States)

    Rojas, Tomas; Ulloa, Sergio E.

    Chromium nitride (CrN) has a promising future for its resistance to corrosion and hardness, and fascinating magnetic and electronic properties. CrN presents a phase transition in which the crystal structure, magnetic ordering, and electronic properties change at a (Neel) temperature 280K. Thin films from different groups exhibit varied conductance behavior at low temperature. We have performed ab initio calculations using the LSDA+U method, and estimate the interaction between the Cr-3d and N-2p orbitals, by analyzing the band structure near the optical gap (0.2 eV). We also calculate effective masses and investigate the effect of strain fields on the electronic structure. Our results show that for compressive strain 1.3 % the band gap closes, suggesting that realistic strains could cause a significant change in the electronic structure and could contribute to explain under what experimental conditions the material has metallic behavior. The changes in the effective mass derived from our calculations show a large anisotropy, which would result in anisotropic charge carrier mobility. The mass anisotropy is found to be connected with the magnetic ordering in the lattice. Supported by NSF-DMR 1508325, and the Ohio Supercomputer Center.

  2. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)



    Jul 28, 2013 ... full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange–correlation energy ... The electronic band structure shows that the fundamental energy gap is direct (L–L) for all the compounds. Thermal ... voltaic energy converters (Zogg et al 1994). The semi- conductors PbS ...

  3. Effect of hydrostatic pressure on the structural, elastic and electronic ...

    Indian Academy of Sciences (India)

    The results showed a phase transition pressure from the zinc blende to rock-salt phase at around 1.56 Mbar, which is in good agreement with the theoretical data reported in the literature. Keywords. Hydrostatic pressure effect; structural, elastic and electronic properties; (B3) boron phosphide. PACS Nos 45.10.Ab; 62.20.

  4. Structural preablation dynamics of graphite observed by ultrafast electron crystallography

    NARCIS (Netherlands)

    Carbone, Fabrizio; Baum, Peter; Rudolf, Petra; Zewail, Ahmed H.


    By means of time-resolved electron crystallography, we report direct observation of the structural dynamics of graphite, providing new insights into the processes involving coherent lattice motions and ultrafast graphene ablation. When graphite is excited by an ultrashort laser pulse, the excited

  5. Theoretical study of electron transport throughout some molecular structures (United States)

    Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.


    The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.

  6. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)


    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  7. Electronic and chemical properties of graphene-based structures:

    DEFF Research Database (Denmark)

    Vanin, Marco

    In the present thesis several aspects of graphene-based structures have been investigated using density functional theory calculations to solve the electronic structure problem. A review of the implementation of a localized basis-set within the projector augmented wave method - the way of describ......In the present thesis several aspects of graphene-based structures have been investigated using density functional theory calculations to solve the electronic structure problem. A review of the implementation of a localized basis-set within the projector augmented wave method - the way...... of describing the core electrons employed - is also presented. The investigation of the binding of graphene on metallic model surfaces is presented comparing the results from traditional exchange and correlation functionals to the results obtained with a new type of non-local functional, which includes van der...... are easier to remove and therefore only zigzag edges are left. Finally, functionalized graphene has been investigated as catalyst for the electrochemical reduction of CO2 to chemical fuels and comparisons are made with traditional transition-metal surfaces. The investigated porphyrin-like structures...

  8. Structural electronic and phonon properties of some transition metal aluminides (United States)

    Fatima, Bushra; Pandit, Premlata; Sanyal, Sankar P.


    The structural and electronic properties of some Transition metal Aluminides (TMAl) namely ruthenium aluminide (RuAl), nickel aluminide (NiAl) and cobalt aluminide (CoAl) have been studied using plane wave pseudopotential method (PWSCF) within the local density approximation (LDA). The three TMAl's crystallizes in the CsCl-type structure (B2 phase). From the analysis of band structure and density of state, we found that these TMAl's are metallic in nature. The vibrational properties in terms of phonon dispersion curves and density of state have also been reported for RuAl using density functional perturbation theory (DFPT).

  9. Electronics speckle interferometry applications for NDE of spacecraft structural components (United States)

    Rao, M. V.; Samuel, R.; Ananthan, A.; Dasgupta, S.; Nair, P. S.


    The spacecraft components viz., central cylinder, deck plates, solar panel substrates, antenna reflectors are made of aluminium/composite honeycomb sandwich construction. Detection of these defects spacecraft structural components is important to assess the integrity of the spacecraft structure. Electronic Speckle Interferometry (ESI) techniques identify the defects as anomalous regions in the interferometric fringe patterns of the specklegram while the component is suitably stressed to give rise to differential displacement/strain around the defective region. Calibration studies, different phase shifting methods associated with ESI and the development of a prototype Twin Head ESSI System (THESSIS) and its use for the NDE of a typical satellite structural component are presented.

  10. Unfolding the band structure of electronic and photonic materials (United States)

    Maspero, Ross

    In this thesis, we develop a generalised unfolding formalism to investigate the electronic and photonic properties of aperiodically-structured materials. We initially focus on GaAsBi alloys for electronic systems and Penrose-structured materials for photonic systems, aperiodic materials that cannot be easily studied using conventional band structure methods. We then extend our study to the supercell approach which facilitates an accurate modelling of the aperiodic structures at the price of obscuring essential physical information, due to a band folding effect. Then introducing a generalised unfolding algorithm, we return the supercell band structure to a traditional form that can again be used to analyse the electronic and photonic properties of the system. GaAsBi, which is a material with the potential to suppress the dominant loss mechanisms in telecommunications devices, was studied using the unfolded supercell band structure approach. We investigated the effect of bismuth on the properties of a host GaAs structure, including band movement, band broadening and effective mass. We validated our approach through a detailed comparison of both band movement and effective masses to the currently available experimental data. Then, we introduced a formalism for calculating the CHSH Auger recombination rates from our unfolded band structure, which will assist in determining the efficiency of the material. Quasicrystalline photonic materials built on the skeleton of Penrose lattices have proven to display photonic properties comparable to the ones found in photonic crystals, but with the added promise of increased isotropy. The photonic band structure of these materials is a prime target for the unfolding formalism because it allows a full exploration of the influence of the increased geometrical symmetry on their photonic characteristics. Furthermore, the network structure investigated demonstrated the existence of a sub-fundamental photonic band gap, a characteristic

  11. Characterization of electronic structure of periodically strained graphene

    Energy Technology Data Exchange (ETDEWEB)

    Aslani, Marjan; Garner, C. Michael, E-mail:; Nishi, Yoshio [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Kumar, Suhas [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Hewlett-Packard Laboratories, 1501 Page Mill Road, Palo Alto, California 94304 (United States); Nordlund, Dennis [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Pianetta, Piero [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States)


    We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial strains in graphene in the range of 0.4% to 0.7%. Its band structure was characterized using photoemission from valance bands, shifts in the secondary electron emission, and x-ray absorption from the carbon 1s levels to the unoccupied graphene conduction bands. It was observed that relative to unstrained graphene, strained graphene had a higher work function and higher density of states in the valence and conduction bands. We measured the conductivity of the strained and unstrained graphene in response to a gate voltage and correlated the changes in their behavior to the changes in the electronic structure. From these sets of data, we propose a simple band diagram representing graphene with periodic biaxial strain.

  12. Characterization of strained semiconductor structures using transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Oezdoel, Vasfi Burak


    Today's state-of-the-art semiconductor electronic devices utilize the charge transport within very small volumes of the active device regions. The structural, chemical and optical material properties in these small dimensions can critically affect the performance of these devices. The present thesis is focused on the nanometer scale characterization of the strain state in semiconductor structures using transmission electron microscopy (TEM). Although high-resolution TEM has shown to provide the required accuracy at the nanometer scale, optimization of imaging conditions is necessary for accurate strain measurements. An alternative HRTEM method based on strain mapping on complex-valued exit face wave functions is developed to reduce the artifacts arising from objective lens aberrations. However, a much larger field of view is crucial for mapping strain in the active regions of complex structures like latest generation metal-oxide-semiconductor field-effect transistors (MOSFETs). To overcome this, a complementary approach based on electron holography is proposed. The technique relies on the reconstruction of the phase shifts in the diffracted electron beams from a focal series of dark-field images using recently developed exit-face wave function reconstruction algorithm. Combining high spatial resolution, better than 1 nm, with a field of view of about 1 {mu}m in each dimension, simultaneous strain measurements on the array of MOSFETs are possible. Owing to the much lower electron doses used in holography experiments when compared to conventional quantitative methods, the proposed approach allows to map compositional distribution in electron beam sensitive materials such as InGaN heterostructures without alteration of the original morphology and chemical composition. Moreover, dark-field holography experiments can be performed on thicker specimens than the ones required for high-resolution TEM, which in turn reduces the thin foil relaxation. (orig.)

  13. Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization. (United States)

    Lin, Qisheng; Miller, Gordon J


    Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e - /atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Therefore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate. During our efforts to find quasicrystals and crystalline approximants by valence electron tuning near 2.0 e - /atom, we observed that compositions close to those of quasicrystals are exceptional sources for unprecedented valence electron-poor polar intermetallics, e.g., Ca 4 Au 10 In 3 containing (Au 10 In 3 ) wavy layers, Li 14.7 Mg 36.8 Cu 21.5 Ga 66 adopting a type IV clathrate framework, and Sc 4 Mg x Cu 15-x Ga 7.5 that is incommensurately modulated. In particular, exploratory syntheses of AAu 3 T (A = Ca, Sr, Ba and T = Ge, Sn) phases led to interesting bonding features for Au, such as columns, layers, and lonsdaleite-type tetrahedral frameworks. Overall, the breadth of Au-rich polar intermetallics originates, in part, from significant relativistics effect on the valence electrons of Au, effects which result in greater 6s/5d orbital mixing, a small effective metallic radius, and an enhanced Mulliken electronegativity, all leading to ultimate enhanced binding with nearly all metals including itself. Two other successful strategies to mine electron-poor polar intermetallics include lithiation and "cation-rich" phases. Along these lines, we have studied lithiated Zn-rich compounds in which structural

  14. A new parametrizable model of molecular electronic structure

    CERN Document Server

    Laikov, Dimitri N


    A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set of orthogonalized atom-centered basis functions, the variational equations being solved formally within the minimal basis but the effect of polarization functions being included in the spirit of second-order perturbation theory. It is designed to yield good dipole polarizabilities and improved intermolecular potentials with dispersion terms. The molecular integrals include up to three-center one-electron and two-center two-electron terms, all in simple analytical forms. A method to extract the effective one-electron Hamiltonian of nonlocal-exchange Kohn-Sham theory from the coupled-cluster one-electron density matrix is designed and used to get its matrix representation in a molecule-intrinsic minimal basis as an input to the paramtrization procedure -- making a direct link...

  15. Electronic structure and ionicity of actinide oxides from first principles

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.


    The ground-state electronic structures of the actinide oxides AO, A2O3, and AO2 (A=U, Np, Pu, Am, Cm, Bk, and Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density approximation. Emphasis is put on the degree of f-electron localization, which...... for AO2 and A2O3 is found to follow the stoichiometry, namely, corresponding to A4+ ions in the dioxide and A3+ ions in the sesquioxides. In contrast, the A2+ ionic configuration is not favorable in the monoxides, which therefore become metallic. The energetics of the oxidation and reduction...

  16. Electronic Structure of Low-Dimensional Carbon Π-Systems

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Boukahil, Idris; Qiao, Ruimin


    X-ray absorption spectroscopy (XAS) is combined with density functional theory (DFT) to determine the orbitals of one- and two-dimensional carbon Π-systems (lycopene, beta-carotene, retinal, retinol, retinoic acid, coronene, triphenylene). Considerable fine structure is observed for the transition......, and the electron hole interaction. For the latter, we develop a simple model that accurately represents a full Delta-self-consistent field (ΔSCF) calculation. The distortion of the LUMO because of its interaction with the C is hole is investigated. These results illustrate the electronic states of prototypical Π...

  17. Electronic Structure of Matter Wave Functions and Density Functionals.

    CERN Document Server

    Kohn, W


    Since the 1920's Schroedinger wave functions have been the principal theoretical concept for understanding and computing the electronic structure of matter. More recently, Density Functional Theory (DFT), couched in terms of the electronic density distribution, n(r), has provided a new perspective and new computational possibilities, especially for systems consisting of very many (up to ~1000) atoms. In this talk some fundamental limitations of wave function methods for very-many-atom-systems will be discussed. The DFT approach will be explained together with some physical/chemical applications and a discussion of its strenghts and weaknesses.

  18. Local electronic structure in the Peyrard-Bishop-Holstein model

    Energy Technology Data Exchange (ETDEWEB)

    Zhu Jianxin; Rasmussen, K Oe; Balatsky, A V; Bishop, A R [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)


    There is increasing evidence for polaronic effects on charge localization and dynamics in DNA. The Peyrard-Bishop-Holstein model has been previously suggested as an appropriate model for the description of such effects. Here we report a self-consistent study of local electronic structure within this model for both homopolymer and realistic viral P5 promoter segments. Our results indicate that both the inter-base-pair stacking interaction and the electron filling can qualitatively influence the polaronic properties in a specific DNA sequence, including features of two distinct length scales and competition with sequence-disorder induced localization.

  19. Electronic structure of superlattices of graphene and hexagonal boron nitride

    KAUST Repository

    Kaloni, Thaneshwor P.


    We study the electronic structure of superlattices consisting of graphene and hexagonal boron nitride slabs, using ab initio density functional theory. We find that the system favors a short C–B bond length at the interface between the two component materials. A sizeable band gap at the Dirac point is opened for superlattices with single graphene layers but not for superlattices with graphene bilayers. The system is promising for applications in electronic devices such as field effect transistors and metal-oxide semiconductors.

  20. Structures of quantum 2D electron-hole plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Filinov, V S; Levashov, P R; Fortov, V E [Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13 bldg 2, Moscow 125412 (Russian Federation); Bonitz, M [Christian-Albrechts-Universitaet zu Kiel, Institut fuer Theoretische Physik und Astrophysik, Leibnizstrasse 15, 24098 Kiel (Germany); Fehske, H [Institut fuer Physik, Ernst-Moritz-Arndt-Universitaet Greifswald, Felix-Hausdorff-Str 6, D-17489 Greifswald (Germany)


    We investigate structures of 2D quantum electron-hole (e-h) plasmas by the direct path integral Monte Carlo method (PIMC) in a wide range of temperature, density and hole-to-electron mass ratio. Our simulation includes a region of appearance and decay of the bound states (excitons and biexcitons), the Mott transition from the neutral e-h plasma to metallic-like clusters, formation from clusters of the hexatic-like liquid and formation of the crystal-like lattice.

  1. Structures of quantum 2D electron-hole plasmas


    Filinov, V. S.; Bonitz, M.; Fehske, H.; Levashov, P. R.; Fortov, V. E.


    We investigate structures of 2D quantum electron-hole (e-h) plasmas by the direct path integral Monte Carlo method (PIMC) in a wide range of temperature, density and hole-to-electron mass ratio. Our simulation includes a region of appearance and decay of the bound states (excitons and biexcitons), the Mott transition from the neutral e-h plasma to metallic-like clusters, formation from clusters the hexatic-like liquid and formation of the crystal-like lattice.

  2. Multi-million atom electronic structure calculations for quantum dots (United States)

    Usman, Muhammad

    Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined

  3. Cryo-electron Microscopy Analysis of Structurally Heterogeneous Macromolecular Complexes. (United States)

    Jonić, Slavica


    Cryo-electron microscopy (cryo-EM) has for a long time been a technique of choice for determining structure of large and flexible macromolecular complexes that were difficult to study by other experimental techniques such as X-ray crystallography or nuclear magnetic resonance. However, a fast development of instruments and software for cryo-EM in the last decade has allowed that a large range of complexes can be studied by cryo-EM, and that their structures can be obtained at near-atomic resolution, including the structures of small complexes (e.g., membrane proteins) whose size was earlier an obstacle to cryo-EM. Image analysis to identify multiple coexisting structures in the same specimen (multiconformation reconstruction) is now routinely done both to solve structures at near-atomic resolution and to study conformational dynamics. Methods for multiconformation reconstruction and latest examples of their applications are the focus of this review.

  4. The electronic structure of small nickel atom clusters (United States)

    Basch, Harold; Newton, M. D.; Moskowitz, J. W.


    The ground state electronic structure of small nickel atom clusters (Nin, n=1-6) has been calculated using the ab initio effective core potential self-consistent field (SCF) method in a Gaussian expansion basis. The electronic configuration of the nickel atoms in the clusters is found to be very close to 3d94s1. The ground state electronic configurations for Nin generally have n unpaired 3d electrons in molecular orbitals (MO's) spanning the same irreducible representations as the 4s atomic orbitals while the n 4s electrons fill their MO's in accord with a simple three-dimensional Hückel model with overlap. Exceptions to this description are found in the cases of linear systems where the 3d holes prefer δ over σ symmetry and in octahedral Ni6 where a different preferred set of 3d holes is obtained. The SCF ground state wave functions correspond roughly to a model in which the 3d electrons can be viewed as weakly interacting localized 3d9 units. The clusters are bound together primarily by the 4s electrons with the 4p orbital contribution increasing in importance with cluster size and dimensionality. The binding energy per nickel atom generally increases as the size of the cluster increases, although at six atoms this quantity has not yet converged with cluster size. The density of states diagram for the occupied one electron energy levels in Ni6 is found to be very different from the corresponding types of diagrams obtained in the muffin tin (MT)-Xα method for small nickel atom clusters. This difference is examined in detail, with consideration given to the effects of relaxation energy and to the different orbital level filling criteria used in the two methods.

  5. Electronic structure and insulating gap in epitaxial VO2 polymorphs

    Directory of Open Access Journals (Sweden)

    Shinbuhm Lee


    Full Text Available Determining the origin of the insulating gap in the monoclinic V O2(M1 is a long-standing issue. The difficulty of this study arises from the simultaneous occurrence of structural and electronic transitions upon thermal cycling. Here, we compare the electronic structure of the M1 phase with that of single crystalline insulating V O2(A and V O2(B thin films to better understand the insulating phase of VO2. As these A and B phases do not undergo a structural transition upon thermal cycling, we comparatively study the origin of the gap opening in the insulating VO2 phases. By x-ray absorption and optical spectroscopy, we find that the shift of unoccupied t2g orbitals away from the Fermi level is a common feature, which plays an important role for the insulating behavior in VO2 polymorphs. The distinct splitting of the half-filled t2g orbital is observed only in the M1 phase, widening the bandgap up to ∼0.6 eV. Our approach of comparing all three insulating VO2 phases provides insight into a better understanding of the electronic structure and the origin of the insulating gap in VO2.


    Directory of Open Access Journals (Sweden)

    A. V. Mudryi


    Full Text Available Polycrystalline Cu(In,GaSe2 (CIGS thin films were grown on molybdenum-coated soda-lime glass substrates by co-evaporation of the elements Cu, In, Ga and Se from independent sources. The effect of electron irradiation on the electrical and optical properties of CIGS thin films and solar cells with the structure ZnO:Al/i-ZnO/CdS/CIGS/Mo/glass was studied. It was found that the degradation of the electrical parameters of solar cells (open-circuit voltage, short-circuit current density and efficiency took place due to the formation of radiation defects (recombination centers with deep energy levels in the bandgap of CIGS. It was revealed that after electron irradiation intensity of near band-edge luminescence band at about 1,1 eV decreased considerably and bands of luminescence with maxima at 0,93 and 0,75 eV appeared.

  7. Electronic Structures of Silicene Doped with Galium: First Principle study

    Directory of Open Access Journals (Sweden)

    Pamungkas Mauludi Ariesto


    Full Text Available Following the success of graphene which possesses unique and superior properties, 2D material other than graphene become centre of interest of material scientists.Silicene, which has the same crystal structure as graphene but consist of silicon atoms rather than carbon become intriguing material due to domination of silicon as main material of electronic component. It is common to enhance electronic properties of semiconductor by adding dopant atoms. The electronic properties of Silicene doped with Gallium are investigated using first principle calculation based on density functional theory (DFT.Ga doping changes character of silicene from semimetal to conductor except silicene with Ga doping on S-site (Ga atom substitutes one Si atom which lead to semiconductor.

  8. Ground-state electronic structure of actinide monocarbides and mononitrides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.


    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...... to the localization transition. The calculated valence electron densities of states are in good agreement with photoemission data....... increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold...

  9. Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

    KAUST Repository

    Schwingenschlögl, Udo


    Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

  10. Structural and electronic properties of copper-doped chalcogenide glasses (United States)

    Guzman, David M.; Strachan, Alejandro


    Using ab initio molecular dynamics based on density functional theory, we study the atomic and electronic structure, and transport properties of copper-doped germanium-based chalcogenide glasses. These mixed ionic-electronic conductor materials exhibit resistance or threshold switching under external electric field depending on slight variations of chemical composition. Understanding the origin of the transport character is essential for the functionalization of glassy chalcogenides for nanoelectronics applications. To this end, we generated atomic structures for GeX3 and GeX6 (X = S, Se, Te) at different copper concentrations and characterized the atomic origin of electronic states responsible for transport and the tendency of copper clustering as a function of metal concentration. Our results show that copper dissolution energies explain the tendency of copper to agglomerate in telluride glasses, consistent with filamentary conduction. In contrast, copper is less prone to cluster in sulfides and selenides leading to hysteresisless threshold switching where the nature of transport is dominated by electronic midgap defects derived from polar chalcogen bonds and copper atoms. Simulated I -V curves show that at least 35% by weight of copper is required to achieve the current demands of threshold-based devices for memory applications.

  11. Perspective: Explicitly correlated electronic structure theory for complex systems. (United States)

    Grüneis, Andreas; Hirata, So; Ohnishi, Yu-Ya; Ten-No, Seiichiro


    The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

  12. Electronic Structure and Geometries of Small Compound Metal Clusters

    Energy Technology Data Exchange (ETDEWEB)



    During the tenure of the DOE grant DE-FG05-87EI145316 we have concentrated on equilibrium geometries, stability, and the electronic structure of transition metal-carbon clusters (met-cars), clusters designed to mimic the chemistry of atoms, and reactivity of homo-nuclear metal clusters and ions with various reactant molecules. It is difficult to describe all the research the authors have accomplished as they have published 38 papers. In this report, they outline briefly the salient features of their work on the following topics: (1) Designer Clusters: Building Blocks for a New Class of Solids; (2) Atomic Structure, Stability, and Electronic Properties of Metallo-Carbohedrenes; (3) Reactivity of Metal Clusters with H{sub 2} and NO; and (4) Anomalous Spectroscopy of Li{sub 4} Clusters.

  13. Electronic Structure Rearrangements in Hybrid Ribozyme/Protein Catalysis (United States)

    Kang, Jiyoung; Kino, Hiori; Field, Martin J.; Tateno, Masaru


    We analyzed the electronic structural changes that occur in the reaction cycle of a biological catalyst composed of RNA and protein, and elucidated the dynamical rearrangements of the electronic structure that was obtained from our previous study in which ab initio quantum mechanics/molecular mechanics molecular dynamics simulations were performed. Notable results that we obtained include the generation of a reactive HOMO that is responsible for bond formation in the initial stages of the reaction, and the appearance of a reactive LUMO that is involved in the bond rupture that leads to products. We denote these changes as dynamical induction of the reactive HOMO (DIRH) and LUMO (DIRL), respectively. Interestingly, we also find that the induction of the reactive HOMO is enhanced by the formation of a low-barrier hydrogen bond (LBHB), which, to the best of our knowledge, represents a novel role for LBHBs in enzymatic systems.

  14. Electronic shell and supershell structure in graphene flakes

    CERN Document Server

    Manninen, M; Akola, J


    We use a simple tight-binding (TB) model to study electronic properties of free graphene flakes. Valence electrons of triangular graphene flakes show a shell and supershell structure which follows an analytical expression derived from the solution of the wave equation for triangular cavity. However, the solution has different selection rules for triangles with armchair and zigzag edges, and roughly 40000 atoms are needed to see clearly the first supershell oscillation. In the case of spherical flakes, the edge states of the zigzag regions dominate the shell structure which is thus sensitive to the flake diameter and center. A potential well that is made with external gates cannot have true bound states in graphene due to the zero energy band gap. However, it can cause strong resonances in the conduction band.

  15. Phase Diagram and Electronic Structure of Praseodymium and Plutonium

    Directory of Open Access Journals (Sweden)

    Nicola Lanatà


    Full Text Available We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.

  16. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R.A.; Losev, M.V.; Panin, A.I. [Department of Quantum Chemistry, St. Petersburg State University, 26 University Prospekt, Stary Peterghof, 198504 (Russian Federation); Mosyagin, N.S. [Petersburg Nuclear Physics Institute, Gatchina, St. Petersburg District, 188300 (Russian Federation); Titov, A.V. [Department of Quantum Chemistry, St. Petersburg State University, 26 University Prospekt, Stary Peterghof, 198504 (Russian Federation); Petersburg Nuclear Physics Institute, Gatchina, St. Petersburg District, 188300 (Russian Federation)


    The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic-covalent nature. Three 5f-electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f-character of both the valence-band top and the conduction-band bottom. The covalent bonds are formed by the interaction of 7s- and 6d-states of the uranium atom with the 2p-states of the nitrogen atom. It is shown that the inclusion of 5f-electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s-, 5p-, 5d-electrons in the valence shell allows the better agreement with the calculated and experimental cohesive-energy value. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Dual-phase steel structure visualized by extremely slow electrons. (United States)

    Mikmeková, Šárka; Yamada, Katsumi; Noro, Hisato


    Mechanical properties of complex steels are affected by their multi-phase structure. Scanning electron microscopy (SEM) is routinely used for characterizing dual-phase (DP) steels, although the identification of steel constituents is not straightforward. In fact, there are several ways of enabling the ferrite-martensite segmentation by SEM, and a wide range of electron energies can be utilized. This study demonstrates the phase identification of DP steels at high, low and extremely low landing energies of the primary electrons from tens of keV to tens of eV. Visualization of the specimen surface at very low landing energies has been achieved by inserting an earthed detector between the pole piece and the negatively biased specimen. This 'cathode lens mode' enables the use of the full energy range up to the primary electron energies. It has been found that extremely slow electrons (phases clearly even in the images acquired at low magnification. The contrast between the phases at tens of eV can be explained by the different thickness of native oxide covering the martensite and the ferrite phase. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail:

  18. An automatic chip structure optical inspection system for electronic components (United States)

    Song, Zhichao; Xue, Bindang; Liang, Jiyuan; Wang, Ke; Chen, Junzhang; Liu, Yunhe


    An automatic chip structure inspection system based on machine vision is presented to ensure the reliability of electronic components. It consists of four major modules, including a metallographic microscope, a Gigabit Ethernet high-resolution camera, a control system and a high performance computer. An auto-focusing technique is presented to solve the problem that the chip surface is not on the same focusing surface under the high magnification of the microscope. A panoramic high-resolution image stitching algorithm is adopted to deal with the contradiction between resolution and field of view, caused by different sizes of electronic components. In addition, we establish a database to storage and callback appropriate parameters to ensure the consistency of chip images of electronic components with the same model. We use image change detection technology to realize the detection of chip images of electronic components. The system can achieve high-resolution imaging for chips of electronic components with various sizes, and clearly imaging for the surface of chip with different horizontal and standardized imaging for ones with the same model, and can recognize chip defects.

  19. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  20. Strain-induced changes to the electronic structure of germanium

    KAUST Repository

    Tahini, H. A.


    Density functional theory calculations (DFT) are used to investigate the strain-induced changes to the electronic structure of biaxially strained (parallel to the (001), (110) and (111) planes) and uniaxially strained (along the [001], [110] and [111] directions) germanium (Ge). It is calculated that a moderate uniaxial strain parallel to the [111] direction can efficiently transform Ge to a direct bandgap material with a bandgap energy useful for technological applications. © 2012 IOP Publishing Ltd.

  1. Strain-induced changes to the electronic structure of germanium. (United States)

    Tahini, H; Chroneos, A; Grimes, R W; Schwingenschlögl, U; Dimoulas, A


    Density functional theory calculations (DFT) are used to investigate the strain-induced changes to the electronic structure of biaxially strained (parallel to the (001), (110) and (111) planes) and uniaxially strained (along the [001], [110] and [111] directions) germanium (Ge). It is calculated that a moderate uniaxial strain parallel to the [111] direction can efficiently transform Ge to a direct bandgap material with a bandgap energy useful for technological applications.

  2. Structured electron beams from nano-engineered cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Lueangaramwong, A. [NICADD, DeKalb; Mihalcea, D. [NICADD, DeKalb; Andonian, G. [RadiaBeam Tech.; Piot, P. [Fermilab


    The ability to engineer cathodes at the nano-scale have open new possibilities such as enhancing quantum eciency via surface-plasmon excitation, forming ultra-low-emittance beams, or producing structured electron beams. In this paper we present numerical investigations of the beam dynamics associated to this class of cathode in the weak- and strong-field regimes.We finally discuss the possible applications of some of the achievable cathode patterns when coupled with other phase space manipulations.

  3. Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks


    Butler, Keith T.; Worrall, Stephen D.; Molloy, Christopher D.; Hendon, Christopher H.; Attfield, Martin P.; Dryfe, Robert A.W.; Walsh, Aron


    Electronic structure calculations are used to develop design rules for enhanced electrical conductivity in zeolitic imidazolate frameworks. The electrical resistivity of Co2+ based zeolitic imidazolate frameworks has previously been found to be ∼1000 times lower than that of Zn2+ based materials. The electrical conductivity of the frameworks can also be tuned by ligand molecule selection. Using density functional theory calculations, this controllable electrical conductivity is explained in t...

  4. Electronic and chemical structure of metal-silicon interfaces (United States)

    Grunthaner, P. J.; Grunthaner, F. J.


    This paper reviews our current understanding of the near-noble metal silicides and the interfaces formed with Si(100). Using X-ray photoemission spectroscopy, we compare the chemical composition and electronic structure of the room temperature metal-silicon and reacted silicide-silicon interfaces. The relationship between the interfacial chemistry and the Schottky barrier heights for this class of metals on silicon is explored.

  5. Electronic structure and superconductivity of FeSe-related superconductors. (United States)

    Liu, Xu; Zhao, Lin; He, Shaolong; He, Junfeng; Liu, Defa; Mou, Daixiang; Shen, Bing; Hu, Yong; Huang, Jianwei; Zhou, X J


    FeSe superconductors and their related systems have attracted much attention in the study of iron-based superconductors owing to their simple crystal structure and peculiar electronic and physical properties. The bulk FeSe superconductor has a superconducting transition temperature (Tc) of ~8 K and it can be dramatically enhanced to 37 K at high pressure. On the other hand, its cousin system, FeTe, possesses a unique antiferromagnetic ground state but is non-superconducting. Substitution of Se with Te in the FeSe superconductor results in an enhancement of Tc up to 14.5 K and superconductivity can persist over a large composition range in the Fe(Se,Te) system. Intercalation of the FeSe superconductor leads to the discovery of the AxFe2-ySe2 (A = K, Cs and Tl) system that exhibits a Tc higher than 30 K and a unique electronic structure of the superconducting phase. A recent report of possible high temperature superconductivity in single-layer FeSe/SrTiO3 films with a Tc above 65 K has generated much excitement in the community. This pioneering work opens a door for interface superconductivity to explore for high Tc superconductors. The distinct electronic structure and superconducting gap, layer-dependent behavior and insulator-superconductor transition of the FeSe/SrTiO3 films provide critical information in understanding the superconductivity mechanism of iron-based superconductors. In this paper, we present a brief review of the investigation of the electronic structure and superconductivity of the FeSe superconductor and related systems, with a particular focus on the FeSe films.

  6. Growth and electronic structure of graphene on semiconducting Ge(110)


    Tesch, Julia; Voloshina, Elena; Fonin, Mikhail; Dedkov, Yuriy S.


    The direct growth of graphene on semiconducting or insulating substrates might help to overcome main drawbacks of metal-based synthesis, like metal-atom contaminations of graphene, transfer issues, etc. Here we present the growth of graphene on n-doped semiconducting Ge(110) by using an atomic carbon source and the study of the structural and electronic properties of the obtained interface. We found that graphene interacts weakly with the underlying Ge(110) substrate that keeps graphene's ele...

  7. Structural and electronic properties of hydrosilylated silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Baumer, A.


    The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

  8. Final Technical Report: Electronic Structure Workshop (ES13)

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shiwei [College of William and Mary, Williamsburg, VA (United States)


    The 25th Annual Workshop on Recent Developments in Electronic Structure Methods (ES2013) was successfully held at the College of William & Mary in Williamsburg VA on June 11-14, 2013. The workshop website is at , which contains updated information on the workshop and a permanent archive of the scientific contents. DOE's continued support has been instrumental to the success of the workshop.

  9. Quaternary structure of human fatty acid synthase by electron cryomicroscopy (United States)

    Brink, Jacob; Ludtke, Steven J.; Yang, Chao-Yuh; Gu, Zei-Wei; Wakil, Salih J.; Chiu, Wah


    We present the first three-dimensional reconstruction of human fatty acid synthase obtained by electron cryomicroscopy and single-particle image processing. The structure shows that the synthase is composed of two monomers, arranged in an antiparallel orientation, which is consistent with biochemical data. The monomers are connected to each other at their middle by a bridge of density, a site proposed to be the combination of the interdomain regions of the two monomers. Each monomer subunit appears to be subdivided into three structural domains. With this reconstruction of the synthase, we propose a location for the enzyme's two fatty acid synthesis sites. PMID:11756679

  10. DFTB Parameters for the Periodic Table: Part 1, Electronic Structure. (United States)

    Wahiduzzaman, Mohammad; Oliveira, Augusto F; Philipsen, Pier; Zhechkov, Lyuben; van Lenthe, Erik; Witek, Henryk A; Heine, Thomas


    A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance.

  11. Structural studies of T4S systems by electron microscopy

    Directory of Open Access Journals (Sweden)

    Adam Redzej


    Full Text Available Type IV secretion (T4S systems are large dynamic nanomachines that transport DNA and/or proteins through the membranes of bacteria. Analysis of T4S system architecture is an extremely challenging task taking into account their multi protein organisation and lack of overall global symmetry. Nonetheless the last decade demonstrated an amazing progress achieved by X-ray crystallography and cryo-electron microscopy. In this review we present a structural analysis of this dynamic complex based on recent advances in biochemical, biophysical and structural studies.

  12. Electronic structure of metallic antiperovskite compound GaCMn$_3$


    Shim, J. H.; Kwon, S. K.; Min, B. I.


    We have investigated electronic structures of antiperovskite GaCMn$_3$ and related Mn compounds SnCMn$_3$, ZnCMn$_3$, and ZnNMn$_3$. In the paramagnetic state of GaCMn$_3$, the Fermi surface nesting feature along the $\\Gamma{\\rm R}$ direction is observed, which induces the antiferromagnetic (AFM) spin ordering with the nesting vector {\\bf Q} $\\sim \\Gamma{\\rm R}$. Calculated susceptibilities confirm the nesting scenario for GaCMn$_3$ and also explain various magnetic structures of other antipe...

  13. Electronic structure of erbium suicide ultra-thin films (United States)

    Veuillen, J.-Y.; Tan, T. A. Nguyen; Lollman, D. B. B.


    The electronic structure of erbium silicide ultra-thin films epitaxially grown on Si(111) has been studied by means of angle-resolved ultra-violet photoemission spectroscopy (ARUPS) in the coverage range 0.2-4 monolayers (ML). Some peaks probably related to the silicide surface atomic structure are observed at any coverage. Features that appear at normal emission in connection with an R3 superstructure are ascribed to vacancy-induced states in the silicon surface plane. No true interface states could be identified in this study.

  14. Atomic and electronic structure of MoS2 nanoparticles

    DEFF Research Database (Denmark)

    Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet


    at the edges. The electronic structure of the edge states is studied and we discuss their influence on the chemical properties of the edges. In particular, we study the reactivity towards hydrogen and show that hydrogen may form stable chemical bonds with both the two low-Miller indexed edges of MoS2. A model...... for calculating Gibbs free energy of the edges in terms of the DFT energies is also presented. This model allows us to determine the stable edge structure in thermodynamic equilibrium under different conditions. We find that both the insulating and metallic edges may be stable depending on the temperature...

  15. Transmission electron microscopy in molecular structural biology: A historical survey. (United States)

    Harris, J Robin


    In this personal, historic account of macromolecular transmission electron microscopy (TEM), published data from the 1940s through to recent times is surveyed, within the context of the remarkable progress that has been achieved during this time period. The evolution of present day molecular structural biology is described in relation to the associated biological disciplines. The contribution of numerous electron microscope pioneers to the development of the subject is discussed. The principal techniques for TEM specimen preparation, thin sectioning, metal shadowing, negative staining and plunge-freezing (vitrification) of thin aqueous samples are described, with a selection of published images to emphasise the virtues of each method. The development of digital image analysis and 3D reconstruction is described in detail as applied to electron crystallography and reconstructions from helical structures, 2D membrane crystals as well as single particle 3D reconstruction of icosahedral viruses and macromolecules. The on-going development of new software, algorithms and approaches is highlighted before specific examples of the historical progress of the structural biology of proteins and viruses are presented. Copyright © 2014 Elsevier Inc. All rights reserved.

  16. Structural and electronic properties of arsenic nitrogen monolayer

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Pei; Nie, Yao-zhuang, E-mail:; Xia, Qing-lin; Guo, Guang-hua, E-mail:


    We present our first-principles calculations of a new two-dimensional material, arsenic nitrogen monolayer. The structural, electronic, and mechanical properties are investigated in detail by means of density functional theory computations. The calculated binding energy and the phonon spectra demonstrate that the AsN can form stable monolayer in puckered honeycomb structure. It is a semiconductor with indirect band gap of 0.73 eV, and displays highly anisotropic mechanical properties. Strain has obvious influence on the electronic properties of AsN monolayer. It is found that in the armchair direction, a moderate compression strain (−12%) can trigger an indirect to direct band gap transition and a tensile strain of 18% can make the AsN becoming a stable metal. In the zigzag direction, a rather smaller strain than armchair direction (12% for compression and 8% for stretch) can induce the indirect band gap to metal transition. - Highlights: • A new two-dimensional material, arsenic nitrogen monolayer is predicated by first-principles calculations. • Arsenic nitrogen monolayer displays highly anisotropic mechanical properties. • Electronic structures of arsenic nitrogen monolayer can be effectively manipulated by applied strains.

  17. Modeling and simulation of electronic structure, material interface and random doping in nano electronic devices (United States)

    Chen, Duan; Wei, Guo-Wei


    The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano scale. By optimization of the energy functional, we derive consistently-coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence

  18. Putting structure into context: fitting of atomic models into electron microscopic and electron tomographic reconstructions. (United States)

    Volkmann, Niels


    A complete understanding of complex dynamic cellular processes such as cell migration or cell adhesion requires the integration of atomic level structural information into the larger cellular context. While direct atomic-level information at the cellular level remains inaccessible, electron microscopy, electron tomography and their associated computational image processing approaches have now matured to a point where sub-cellular structures can be imaged in three dimensions at the nanometer scale. Atomic-resolution information obtained by other means can be combined with this data to obtain three-dimensional models of large macromolecular assemblies in their cellular context. This article summarizes some recent advances in this field. Copyright © 2011 Elsevier Ltd. All rights reserved.

  19. Angle-Resolved Photoemission Spectroscopy on Electronic Structure and Electron-Phonon Coupling in Cuprate Superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, X.J.


    In addition to the record high superconducting transition temperature (T{sub c}), high temperature cuprate superconductors are characterized by their unusual superconducting properties below T{sub c}, and anomalous normal state properties above T{sub c}. In the superconducting state, although it has long been realized that superconductivity still involves Cooper pairs, as in the traditional BCS theory, the experimentally determined d-wave pairing is different from the usual s-wave pairing found in conventional superconductors. The identification of the pairing mechanism in cuprate superconductors remains an outstanding issue. The normal state properties, particularly in the underdoped region, have been found to be at odd with conventional metals which is usually described by Fermi liquid theory; instead, the normal state at optimal doping fits better with the marginal Fermi liquid phenomenology. Most notable is the observation of the pseudogap state in the underdoped region above T{sub c}. As in other strongly correlated electrons systems, these unusual properties stem from the interplay between electronic, magnetic, lattice and orbital degrees of freedom. Understanding the microscopic process involved in these materials and the interaction of electrons with other entities is essential to understand the mechanism of high temperature superconductivity. Since the discovery of high-T{sub c} superconductivity in cuprates, angle-resolved photoemission spectroscopy (ARPES) has provided key experimental insights in revealing the electronic structure of high temperature superconductors. These include, among others, the earliest identification of dispersion and a large Fermi surface, an anisotropic superconducting gap suggestive of a d-wave order parameter, and an observation of the pseudogap in underdoped samples. In the mean time, this technique itself has experienced a dramatic improvement in its energy and momentum resolutions, leading to a series of new discoveries not

  20. Electron energization and structure of the diffusion region during asymmetric reconnection

    National Research Council Canada - National Science Library

    Chen, Li‐Jen; Hesse, Michael; Wang, Shan; Bessho, Naoki; Daughton, William


    Results from particle‐in‐cell simulations of reconnection with asymmetric upstream conditions are reported to elucidate electron energization and structure of the electron diffusion region (EDR...

  1. Valence band electronic structure of Pd based ternary chalcogenide superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Lohani, H. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India); Mishra, P. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Goyal, R.; Awana, V.P.S. [National Physical Laboratory(CSIR), Dr. K. S. Krishnan Road, New Delhi 110012 (India); Sekhar, B.R., E-mail: [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India)


    Highlights: • VB Photoemission study and DFT calculations on Pd based ternary superconductors are presented. • Nb{sub 2}Pd{sub 0.95}S{sub 5} shows a temperature dependent pseudogap. • VB spectral features of ternary superconductors are correlated to their structural geometry. - Abstract: We present a comparative study of the valence band electronic structure of Pd based ternary chalcogenide superconductors Nb{sub 2}Pd{sub 0.95}S{sub 5}, Ta{sub 2}Pd{sub 0.97}S{sub 6} and Ta{sub 2}Pd{sub 0.97}Te{sub 6} using experimental photoemission spectroscopy and density functional based theoretical calculations. We observe a qualitatively similarity between valence band (VB) spectra of Nb{sub 2}Pd{sub 0.95}S{sub 5} and Ta{sub 2}Pd{sub 0.97}S{sub 6}. Further, we find a pseudogap feature in Nb{sub 2}Pd{sub 0.95}S{sub 5} at low temperature, unlike other two compounds. We have correlated the structural geometry with the differences in VB spectra of these compounds. The different atomic packing in these compounds could vary the strength of inter-orbital hybridization among various atoms which leads to difference in their electronic structure as clearly observed in our DOS calculations.

  2. Structure of TRPV1 channel revealed by electron cryomicroscopy. (United States)

    Moiseenkova-Bell, Vera Y; Stanciu, Lia A; Serysheva, Irina I; Tobe, Ben J; Wensel, Theodore G


    The transient receptor potential (TRP) family of ion channels participate in many signaling pathways. TRPV1 functions as a molecular integrator of noxious stimuli, including heat, low pH, and chemical ligands. Here, we report the 3D structure of full-length rat TRPV1 channel expressed in the yeast Saccharomyces cerevisiae and purified by immunoaffinity chromatography. We demonstrate that the recombinant purified TRPV1 channel retains its structural and functional integrity and is suitable for structural analysis. The 19-A structure of TRPV1 determined by using single-particle electron cryomicroscopy exhibits fourfold symmetry and comprises two distinct regions: a large open basket-like domain, likely corresponding to the cytoplasmic N- and C-terminal portions, and a more compact domain, corresponding to the transmembrane portion. The assignment of transmembrane and cytoplasmic regions was supported by fitting crystal structures of the structurally homologous Kv1.2 channel and isolated TRPV1 ankyrin repeats into the TRPV1 structure.

  3. Electronic Structure of Rare-Earth Metals. II. Positron Annihilation

    DEFF Research Database (Denmark)

    Williams, R. W.; Mackintosh, Allan


    The angular correlation of the photons emitted when positrons annihilate with electrons has been studied in single crystals of the rare-earth metals Y, Gd, Tb, Dy, Ho, and Er, and in a single crystal of an equiatomic alloy of Ho and Er. A comparison of the results for Y with the calculations...... of Loucks shows that the independent-particle model gives a good first approximation to the angular distribution, although correlation effects probably smear out some of the structure. The angular distributions from the heavy rare-earth metals are very similar to that from Y and can be understood...... surface normal to the c axis. The same aspects of the Fermi surface are believed to be important in determining the stability of the periodic magnetic structures formed in some of the metals, and there is a strong correlation between the structure in the angular distribution and the magnetic properties...

  4. Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay (United States)

    Fu, Liangjie; Yang, Huaming


    In this work, a series of transition metal (Cr, Mn, Fe, and Co) doped kaolinite nanoclays were investigated by density functional theory (DFT) calculations. The influence of metal doping on geometric structure and electronic structure of kaolinite was analyzed. The ferromagnetic (FM), antiferromagnetic (AFM), and nonmagnetic (NM) states of transition metal (TM) doped kaolinite structures were studied. The crystal volume, lattice parameters, bond length, charge, and spin were calculated by dispersion-corrected density functional theory (DFT-D2). The results indicated that Cr3+ and Fe3+ dopants showed more stable under AFM state, while Mn3+ preferred both AFM and FM states, and Co3+ dopant preferred NM state. Also, the transition metal doping could induce lattice volume expansion and some dopant states in the band gap.

  5. Cellular Electron Cryotomography: Toward Structural Biology In Situ. (United States)

    Oikonomou, Catherine M; Jensen, Grant J


    Electron cryotomography (ECT) provides three-dimensional views of macromolecular complexes inside cells in a native frozen-hydrated state. Over the last two decades, ECT has revealed the ultrastructure of cells in unprecedented detail. It has also allowed us to visualize the structures of macromolecular machines in their native context inside intact cells. In many cases, such machines cannot be purified intact for in vitro study. In other cases, the function of a structure is lost outside the cell, so that the mechanism can be understood only by observation in situ. In this review, we describe the technique and its history and provide examples of its power when applied to cell biology. We also discuss the integration of ECT with other techniques, including lower-resolution fluorescence imaging and higher-resolution atomic structure determination, to cover the full scale of cellular processes.

  6. Software abstractions and computational issues in parallel structure adaptive mesh methods for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.


    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradient with FAC multigrid preconditioning. We have parallelized our solver using an object- oriented adaptive mesh refinement framework.

  7. High-energy band structure of gold

    DEFF Research Database (Denmark)

    Christensen, N. Egede


    The band structure of gold for energies far above the Fermi level has been calculated using the relativistic augmented-plane-wave method. The calculated f-band edge (Γ6-) lies 15.6 eV above the Fermi level is agreement with recent photoemission work. The band model is applied to interpret...

  8. Protonated serotonin: Geometry, electronic structures and photophysical properties (United States)

    Omidyan, Reza; Amanollahi, Zohreh; Azimi, Gholamhassan


    The geometry and electronic structures of protonated serotonin have been investigated by the aim of MP2 and CC2 methods. The relative stabilities, transition energies and geometry of sixteen different protonated isomers of serotonin have been presented. It has been predicted that protonation does not exhibit essential alteration on the S1 ← S0 electronic transition energy of serotonin. Instead, more complicated photophysical nature in respect to its neutral analogue is suggested for protonated system owing to radiative and non-radiative deactivation pathways. In addition to hydrogen detachment (HD), hydrogen/proton transfer (H/PT) processes from ammonium to indole ring along the NH+⋯ π hydrogen bond have been predicted as the most important photophysical consequences of SERH+ at S1 excited state. The PT processes is suggested to be responsible for fluorescence of SERH+ while the HD driving coordinate is proposed for elucidation of its nonradiative deactivation mechanism.

  9. Topological Signatures in the Electronic Structure of Graphene Spirals

    DEFF Research Database (Denmark)

    Avdoshenko, Stas.M.; Koskinen, Pekka; Sevincli, Haldun


    Topology is familiar mostly from mathematics, but also natural sciences have found its concepts useful. Those concepts have been used to explain several natural phenomena in biology and physics, and they are particularly relevant for the electronic structure description of topological insulators...... and graphene systems. Here, we introduce topologically distinct graphene forms - graphene spirals - and employ density-functional theory to investigate their geometric and electronic properties. We found that the spiral topology gives rise to an intrinsic Rashba spin-orbit splitting. Through a Hamiltonian...... constrained by space curvature, graphene spirals have topologically protected states due to time-reversal symmetry. In addition, we argue that the synthesis of such graphene spirals is feasible and can be achieved through advanced bottom-up experimental routes that we indicate in this work....

  10. Cryo electron microscopy to determine the structure of macromolecular complexes. (United States)

    Carroni, Marta; Saibil, Helen R


    Cryo-electron microscopy (cryo-EM) is a structural molecular and cellular biology technique that has experienced major advances in recent years. Technological developments in image recording as well as in processing software make it possible to obtain three-dimensional reconstructions of macromolecular assemblies at near-atomic resolution that were formerly obtained only by X-ray crystallography or NMR spectroscopy. In parallel, cryo-electron tomography has also benefitted from these technological advances, so that visualization of irregular complexes, organelles or whole cells with their molecular machines in situ has reached subnanometre resolution. Cryo-EM can therefore address a broad range of biological questions. The aim of this review is to provide a brief overview of the principles and current state of the cryo-EM field. Copyright © 2016. Published by Elsevier Inc.

  11. Electronic structure of benzene adsorbed on Ni and Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M.; Nilsson, A.; Wassdahl, N. [Uppsala Univ. (Sweden)] [and others


    Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

  12. Microscopical Studies of Structural and Electronic Properties of Semiconductors

    CERN Multimedia


    The electronic and structural properties of point defects in semiconductors, e.g. radiation defects, impurities or passivating defects can excellently be studied by the hyperfine technique of Perturbed Angular Correlation (PAC). The serious limitation of this method, the small number of chemically different radioactive PAC probe atoms can be widely overcome by means of ISOLDE. Providing shortliving isotopes, which represent common dopants as well as suitable PAC probe atoms, the ISOLDE facility enables a much broader application of PAC to problems in semiconductor physics.\\\\ Using the probe atom $^{111m}$ Cd , the whole class of III-V compounds becomes accessible for PAC investigations. First successful experiments in GaAs, InP and GaP have been performed, concerning impurity complex formation and plasma induced defects. In Si and Ge, the electronic properties~-~especially their influence on acceptor-donor interaction~-~could be exemplarily st...

  13. Orientation and strain modulated electronic structures in puckered arsenene nanoribbons

    Directory of Open Access Journals (Sweden)

    Z. Y. Zhang


    Full Text Available Orthorhombic arsenene was recently predicted as an indirect bandgap semiconductor. Here, we demonstrate that nanostructuring arsenene into nanoribbons successfully transform the bandgap to be direct. It is found that direct bandgaps hold for narrow armchair but wide zigzag nanoribbons, which is dominated by the competition between the in-plane and out-of-plane bondings. Moreover, straining the nanoribbons also induces a direct bandgap and simultaneously modulates effectively the transport property. The gap energy is largely enhanced by applying tensile strains to the armchair structures. In the zigzag ones, a tensile strain makes the effective mass of holes much higher while a compressive strain cause it much lower than that of electrons. Our results are crucial to understand and engineer the electronic properties of two dimensional materials beyond the planar ones like graphene.

  14. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene. (United States)

    Wu, Bi-Ru; Yang, Chih-Kai


    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate that energy levels caused by the missing H are generated in the broad band gap of pure graphane. All triangular clusters of H vacancies are magnetic, the larger the triangle the higher the magnetic moment. The defect levels introduced by the missing H in triangular and parallelogram clusters are spin-polarized and can find application in optical transition. Parallelograms and open-ended rectangles are antiferromagnetic and can be used for nanoscale registration of digital information.

  15. Removal of Vesicle Structures From Transmission Electron Microscope Images (United States)

    Jensen, Katrine Hommelhoff; Sigworth, Fred J.; Brandt, Sami Sebastian


    In this paper, we address the problem of imaging membrane proteins for single-particle cryo-electron microscopy reconstruction of the isolated protein structure. More precisely, we propose a method for learning and removing the interfering vesicle signals from the micrograph, prior to reconstruction. In our approach, we estimate the subspace of the vesicle structures and project the micrographs onto the orthogonal complement of this subspace. We construct a 2d statistical model of the vesicle structure, based on higher order singular value decomposition (HOSVD), by considering the structural symmetries of the vesicles in the polar coordinate plane. We then propose to lift the HOSVD model to a novel hierarchical model by summarizing the multidimensional HOSVD coefficients by their principal components. Along with the model, a solid vesicle normalization scheme and model selection criterion are proposed to make a compact and general model. The results show that the vesicle structures are accurately separated from the background by the HOSVD model that is also able to adapt to the asymmetries of the vesicles. This is a promising result and suggests even wider applicability of the proposed approach in learning and removal of statistical structures. PMID:26642456

  16. Amyloid Structure and Assembly: Insights from Scanning Transmission Electron Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Goldsbury, C.; Wall, J.; Baxa, U.; Simon, M. N.; Steven, A. C.; Engel, A.; Aebi, U.; Muller, S. A.


    Amyloid fibrils are filamentous protein aggregates implicated in several common diseases such as Alzheimer's disease and type II diabetes. Similar structures are also the molecular principle of the infectious spongiform encephalopathies such as Creutzfeldt-Jakob disease in humans, scrapie in sheep, and of the so-called yeast prions, inherited non-chromosomal elements found in yeast and fungi. Scanning transmission electron microscopy (STEM) is often used to delineate the assembly mechanism and structural properties of amyloid aggregates. In this review we consider specifically contributions and limitations of STEM for the investigation of amyloid assembly pathways, fibril polymorphisms and structural models of amyloid fibrils. This type of microscopy provides the only method to directly measure the mass-per-length (MPL) of individual filaments. Made on both in vitro assembled and ex vivo samples, STEM mass measurements have illuminated the hierarchical relationships between amyloid fibrils and revealed that polymorphic fibrils and various globular oligomers can assemble simultaneously from a single polypeptide. The MPLs also impose strong constraints on possible packing schemes, assisting in molecular model building when combined with high-resolution methods like solid-state nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR).

  17. Temperature dependence of the electronic structure of semiconductors and insulators

    Energy Technology Data Exchange (ETDEWEB)

    Poncé, S., E-mail:; Gillet, Y.; Laflamme Janssen, J.; Gonze, X. [European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des étoiles 8, bte L07.03.01, B-1348 Louvain-la-neuve (Belgium); Marini, A. [Consiglio Nazionale delle Ricerche (CNR), Via Salaria Km 29.3, CP 10, 00016 Monterotondo Stazione (Italy); Verstraete, M. [European Theoretical Spectroscopy Facility and Physique des matériaux et nanostructures, Université de Liège, Allée du 6 Août 17, B-4000 Liège (Belgium)


    The renormalization of electronic eigenenergies due to electron-phonon coupling (temperature dependence and zero-point motion effect) is sizable in many materials with light atoms. This effect, often neglected in ab initio calculations, can be computed using the perturbation-based Allen-Heine-Cardona theory in the adiabatic or non-adiabatic harmonic approximation. After a short description of the recent progresses in this field and a brief overview of the theory, we focus on the issue of phonon wavevector sampling convergence, until now poorly understood. Indeed, the renormalization is obtained numerically through a slowly converging q-point integration. For non-zero Born effective charges, we show that a divergence appears in the electron-phonon matrix elements at q → Γ, leading to a divergence of the adiabatic renormalization at band extrema. This problem is exacerbated by the slow convergence of Born effective charges with electronic wavevector sampling, which leaves residual Born effective charges in ab initio calculations on materials that are physically devoid of such charges. Here, we propose a solution that improves this convergence. However, for materials where Born effective charges are physically non-zero, the divergence of the renormalization indicates a breakdown of the adiabatic harmonic approximation, which we assess here by switching to the non-adiabatic harmonic approximation. Also, we study the convergence behavior of the renormalization and develop reliable extrapolation schemes to obtain the converged results. Finally, the adiabatic and non-adiabatic theories, with corrections for the slow Born effective charge convergence problem (and the associated divergence) are applied to the study of five semiconductors and insulators: α-AlN, β-AlN, BN, diamond, and silicon. For these five materials, we present the zero-point renormalization, temperature dependence, phonon-induced lifetime broadening, and the renormalized electronic band structure.

  18. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S.M.


    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed

  19. Electronic Structure of the Bismuth Family of High Temperature Superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Dunn, Lisa


    High temperature superconductivity remains the central intellectual problem in condensed matter physics fifteen years after its discovery. Angle resolved photoemission spectroscopy (ARPES) directly probes the electronic structure, and has played an important role in the field of high temperature superconductors. With the recent advances in sample growth and the photoemission technique, we are able to study the electronic structure in great detail, and address regimes that were previously inaccessible. This thesis work contains systematic photoemission studies of the electronic structure of the Bi-family of high temperature superconductors, which include the single-layer system (Bi2201), the bi-layer system (Bi2212), and the tri-layer system (Bi2223). We show that, unlike conventional BCS superconductors, phase coherence information emerges in the single particle excitation spectrum of high temperature superconductors as the superconducting peak in Bi2212. The universality and various properties of this superconducting peak are studied in various systems. We argue that the origin of the superconducting peak may provide the key to understanding the mechanism of High-Tc superconductors. In addition, we identified a new experimental energy scale in the bilayer material, the anisotropic intra-bilayer coupling energy. For a long time, it was predicted that this energy scale would cause bilayer band splitting. We observe this phenomenon, for the first time, in heavily overdoped Bi2212. This new observation requires the revision of the previous picture of the electronic excitation in the Brillouin zone boundary. As the first ARPES study of a trilayer system, various detailed electronic proper- ties of Bi2223 are examined. We show that, comparing with Bi2212, both superconducting gap and relative superconducting peak intensity become larger in Bi2223, however, the strength of the interlayer coupling within each unit cell is possibly weaker. These results suggest that the

  20. Optical and structural characterisation of low dimensional structures using electron beam excitation systems

    CERN Document Server

    Mohammed, A


    suppressed by nonradiative recombination centres. The temperatures at which the QW luminescence starts to quench and the activation energies of luminescence quenching are found to depend on excitation conditions, sample quality and QW depth. The results of CL intensity dependence on the excitation intensity revealed that luminescence from good quality QW structures is dominated by radiative recombination processes even at high temperatures during thermal quenching. In contrast, in defected structures non-radiative recombination mechanisms dominate the luminescence properties at all temperatures. Secondary electron images of hexagonal growth hillocks of GaN obtained at a range of electron beam excitation energies vary because of the different signals involved in the imaging. Electron backscatter diffraction measurements have been used for phase identification and lattice constants determination in a strained GaN epilayer. This thesis presents studies on optical and structural characterisation of low dimensiona...

  1. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)


    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  2. Modern quantum chemistry introduction to advanced electronic structure theory

    CERN Document Server

    Szabo, Attila


    The aim of this graduate-level textbook is to present and explain, at other than a superficial level, modem ab initio approaches to the calculation of the electronic structure and properties of molecules. The first three chapters contain introductory material culminating in a thorough discussion of the Hartree-Fock approximation.The remaining four chapters describe a variety of more sophisticated approaches, which improve upon this approximation.Among the highlights of the seven chapters are (1) a review of the mathematics (mostly matrix algebra) required for the rest of the book, (2) an intr

  3. Electron microscopy analysis of structural changes within white etching areas

    DEFF Research Database (Denmark)

    Diederichs, Annika Martina; Schwedt, A.; Mayer, J.


    In the present work, crack networks with white etching areas (WEAs) in cross-sections of bearings were investigated by a complementary use of SEM and TEM with the focus on the use of orientation contrast imaging and electron backscatter diffraction (EBSD). Orientation contrast imaging was used...... observed within WEAs. Using EBSD analysis, evidence was obtained that WEA formation and accompanying crack growth are without relation microstructural features. In addition, an inhomogeneous chemical structure of WEA as a result of carbide dissolution is revealed by analytical investigations....

  4. Alloying effect on the electronic structures of hydrogen storage compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yukawa, H.; Moringa, M.; Takahashi, Y. [Nagoya Univ. (Japan). Dept. of Mater. Sci. and Eng.


    The electronic structures of hydrogenated LaNi{sub 5} containing various 3d transition elements were investigated by the DV-X{alpha} molecular orbital method. The hydrogen atom was found to form a strong chemical bond with the Ni rather than the La atoms. The alloying modified the chemical bond strengths between atoms in a small metal octahedron containing a hydrogen atom at the center, resulting in the change in the hydrogen absorption and desorption characteristics of LaNi{sub 5} with alloying. (orig.) 7 refs.

  5. Exploring the electronic structure of graphene quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Mandal, Bikash; Sarkar, Sunandan; Sarkar, Pranab, E-mail: [Visva-Bharati University, Department of Chemistry (India)


    We present results of our theoretical investigation on the electronic structure of graphene quantum dots (QDs). We show how the HOMO-LUMO gap can be engineered by changing their size and/or shape. We also explore the possibility of tuning the gap by functionalization with different organic groups. We find that the covalent functionalization shifts both the HOMO and LUMO energies without significantly changing the HOMO-LUMO gap. This has been explained by analysing the density of states of different functionalized graphene QDs. Our theoretical results agree well with those of the experiment on recently synthesized graphene QDs.

  6. CIF2Cell: Generating geometries for electronic structure programs (United States)

    Björkman, Torbjörn


    The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code currently has output interfaces to the electronic structure programs ABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt, Siesta and VASP. Program summaryProgram title: CIF2Cell Catalogue identifier: AEIM_v1_0 Program summary URL: Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL version 3 No. of lines in distributed program, including test data, etc.: 12 691 No. of bytes in distributed program, including test data, etc.: 74 933 Distribution format: tar.gz Programming language: Python (versions 2.4-2.7) Computer: Any computer that can run Python (versions 2.4-2.7) Operating system: Any operating system that can run Python (versions 2.4-2.7) Classification: 7.3, 7.8, 8 External routines: PyCIFRW [1] Nature of problem: Generate the geometrical setup of a crystallographic cell for a variety of electronic structure programs from data contained in a CIF file. Solution method: The CIF file is parsed using routines contained in the library PyCIFRW [1], and crystallographic as well as bibliographic information is extracted. The program then generates the principal cell from symmetry information, crystal parameters, space group number and Wyckoff sites. Reduction to a primitive cell is then performed, and the resulting cell is output to suitably named files along with documentation of the information source generated from any bibliographic information contained in the CIF

  7. Structural insights into excitation-contraction coupling by electron cryomicroscopy. (United States)

    Serysheva, I I


    In muscle, excitation-contraction coupling is defined as the process linking depolarization of the surface membrane with Ca2+ release from cytoplasmic stores, which activates contraction of striated muscle. This process is primarily controlled by interplay between two Ca2+ channels--the voltage-gated L-type Ca2+ channel (dihydropyridine receptor, DHPR) localized in the t-tubule membrane and the Ca2+-release channel (ryanodine receptor, RyR) of the sarcoplasmic reticulum membrane. The structures of both channels have been extensively studied by several groups using electron cryomicroscopy and single particle reconstruction techniques. The structures of RyR, determined at resolutions of 22-30 A, reveal a characteristic mushroom shape with a bulky cytoplasmic region and the membrane-spanning stem. While the cytoplasmic region exhibits a complex structure comprising a multitude of distinctive domains with numerous intervening cavities, at this resolution no definitive statement can be made about the location of the actual pore within the transmembrane region. Conformational changes associated with functional transitions of the Ca2+ release channel from closed to open states have been characterized. Further experiments determined localization of binding sites for various channel ligands. The structural studies of the DHPR are less developed. Although four 3D maps of the DHPR were reported recently at 24-30 A resolution from studies of frozen-hydrated and negatively stained receptors, there are some discrepancies between reported structures with respect to the overall appearance and dimensions of the channel structure. Future structural studies at higher resolution are needed to refine the structures of both channels and to substantiate a proposed molecular model for their interaction.

  8. Electron Beam Freeform Fabrication of Titanium Alloy Gradient Structures (United States)

    Brice, Craig A.; Newman, John A.; Bird, Richard Keith; Shenoy, Ravi N.; Baughman, James M.; Gupta, Vipul K.


    Historically, the structural optimization of aerospace components has been done through geometric methods. A monolithic material is chosen based on the best compromise between the competing design limiting criteria. Then the structure is geometrically optimized to give the best overall performance using the single material chosen. Functionally graded materials offer the potential to further improve structural efficiency by allowing the material composition and/or microstructural features to spatially vary within a single structure. Thus, local properties could be tailored to the local design limiting criteria. Additive manufacturing techniques enable the fabrication of such graded materials and structures. This paper presents the results of a graded material study using two titanium alloys processed using electron beam freeform fabrication, an additive manufacturing process. The results show that the two alloys uniformly mix at various ratios and the resultant static tensile properties of the mixed alloys behave according to rule-of-mixtures. Additionally, the crack growth behavior across an abrupt change from one alloy to the other shows no discontinuity and the crack smoothly transitions from one crack growth regime into another.

  9. High performance computing in structural determination by electron cryomicroscopy. (United States)

    Fernández, J J


    Computational advances have significantly contributed to the current role of electron cryomicroscopy (cryoEM) in structural biology. The needs for computational power are constantly growing with the increasing complexity of algorithms and the amount of data needed to push the resolution limits. High performance computing (HPC) is becoming paramount in cryoEM to cope with those computational needs. Since the nineties, different HPC strategies have been proposed for some specific problems in cryoEM and, in fact, some of them are already available in common software packages. Nevertheless, the literature is scattered in the areas of computer science and structural biology. In this communication, the HPC approaches devised for the computation-intensive tasks in cryoEM (single particles and tomography) are retrospectively reviewed and the future trends are discussed. Moreover, the HPC capabilities available in the most common cryoEM packages are surveyed, as an evidence of the importance of HPC in addressing the future challenges.

  10. Electronic structure and physicochemical properties of selected penicillins (United States)

    Soriano-Correa, Catalina; Ruiz, Juan F. Sánchez; Raya, A.; Esquivel, Rodolfo O.

    Traditionally, penicillins have been used as antibacterial agents due to their characteristics and widespread applications with few collateral effects, which have motivated several theoretical and experimental studies. Despite the latter, their mechanism of biological action has not been completely elucidated. We present a theoretical study at the Hartree-Fock and density functional theory (DFT) levels of theory of a selected group of penicillins such as the penicillin-G, amoxicillin, ampicillin, dicloxacillin, and carbenicillin molecules, to systematically determine the electron structure of full ?-lactam antibiotics. Our results allow us to analyze the electronic properties of the pharmacophore group, the aminoacyl side-chain, and the influence of the substituents (R and X) attached to the aminoacyl side-chain at 6? (in contrast with previous studies focused at the 3? substituents), and to corroborate the results of previous studies performed at the semiempirical level, solely on the ?-lactam ring of penicillins. Besides, several density descriptors are determined with the purpose of analyzing their link to the antibacterial activity of these penicillin compounds. Our results for the atomic charges (fitted to the electrostatic potential), the bond orders, and several global reactivity descriptors, such as the dipole moments, ionization potential, hardness, and the electrophilicity index, led us to characterize: the active sites, the effect of the electron-attracting substituent properties and their physicochemical features, which altogether, might be important to understand the biological activity of these type of molecules.

  11. Electronic Structure and Spectroscopy of HBr and HBr^+ (United States)

    Vazquez, Gabriel J.; Liebermann, H. P.; Lefebvre-Brion, H.


    We report preliminary ab initio electronic structure calculations of HBr and HBr^+. The computations were carried out employing the MRD-CI package, with a basis set of cc-pVQZ quality augmented with s--, p-- and d--type diffuse functions. In a first series of calculations, without inclusion of spin--orbit splitting, potential energy curves of about 20 doublet and quartet electronic states of HBr^+, and about 30 singlet and triplet (valence and Rydberg) states of HBr were computed. This exploratory step provides a perspective of the character, shape, leading configurations, energetics, and asymptotic behaviour of the electronic states. The calculations taking into account spin-orbit are currently being performed. Our study focuses mainly on the Rydberg states and their interactions with the repulsive valence states and with the bound valence ion-pair state. In particular, the current calculations seek to provide information that might be relevant to the interpretation of recent REMPI measurements which involve the interaction between the diabatic E^1Σ^+ Rydberg state and the diabatic V^1Σ^+ ion--pair state (which together constitute the adiabatic, double-well, B^1Σ^+ state). Several new states of both HBr and HBr^+ are reported. D. Zaouris, A. Kartakoullis, P. Glodic, P. C. Samartzis, H. R. Hródmarsson, Á. Kvaran, Phys. Chem. Chem. Phys., 17, 10468 (2015)

  12. Electronic structure imperfections and chemical bonding at graphene interfaces (United States)

    Schultz, Brian Joseph

    nanomaterial with lateral dimensions in the hundreds of microns if not larger, with a corresponding atomic vertical thickness poses significant difficulties. Graphene's unique structure is dominated by surface area or potentially hybridized interfaces; consequently, the true realization of this remarkable nanomaterial in device constructs relies on engineering graphene interfaces at the surface in order to controllably mold the electronic structure. Near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy and the transmission mode analogue scanning transmission X-ray microscopy (STXM) are particularly useful tools to study the unoccupied states of graphene and graphene interfaces. In addition, polarized NEXAFS and STXM studies provide information on surface orientation, bond sterics, and the extent of substrate alignment before and after interfacial hybridization. The work presented in this dissertation is fundamentally informed by NEXAFS and STXM measurements on graphene/metal, graphene/dielectric, and graphene/organic interfaces. We start with a general review of the electronic structure of freestanding graphene and graphene interfaces in Chapter 1. In Chapter 2, we investigate freestanding single-layer graphene via STXM and NEXAFS demonstrating that electronic structure heterogeneities from synthesis and processing are ubiquitous in 2-dimensional graphene. We show the mapping of discrete charge transfer regions as a result of doped impurities that decorate the surfaces of graphene and that transfer processing imparts local electronic corrugations or ripples. In corroboration with density functional theory, definitive assignments to the spectral features, global steric orientations of the localized domains, and quantitative charge transfer schemes are evidenced. In the following chapters, we deliberately (Chapter 3) incorporate substitutional nitrogen into reduced graphene oxide to induce C--N charge redistribution and improve global conductivity, (Chapter 4

  13. Defining the Electronic and Geometric Structure of One-Electron Oxidized Copper–Bis-phenoxide Complexes


    Storr, Tim; Verma, Pratik; Pratt, Russell C.; Wasinger, Erik C.; Shimazaki, Yuichi; Stack, T. Daniel P.


    The geometric and electronic structure of an oxidized Cu complex ([CuSal]+; Sal = N, N′-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-(1R,2R)-diamine) with a non-innocent salen ligand has been investigated both in the solid state and in solution. Integration of information from UV–vis–NIR spectroscopy, magnetic susceptibility, electrochemistry, resonance Raman spectroscopy, X-ray crystallography, X-ray absorption spectroscopy, and density functional theory calculations provides critical ...

  14. Mechanical properties and electronic structures of Fe-Al intermetallic

    Energy Technology Data Exchange (ETDEWEB)

    Liu, YaHui; Chong, XiaoYu; Jiang, YeHua, E-mail:; Zhou, Rong; Feng, Jing, E-mail:


    Using the first-principles calculations, the elastic properties, anisotropy properties, electronic structures, Debye temperature and stability of Fe-Al (Fe{sub 3}Al, FeAl, FeAl{sub 2}, Fe{sub 2}Al{sub 5} and FeAl{sub 3}) binary compounds were calculated. The formation enthalpy and cohesive energy of these Fe-Al compounds are negative, and show they are thermodynamically stable structures. Fe{sub 2}Al{sub 5} has the lowest formation enthalpy, which shows the Fe{sub 2}Al{sub 5} is the most stable of Fe-Al binary compounds. These Fe-Al compounds display disparate anisotropy due to the calculated different shape of the 3D curved surface of the Young’s modulus and anisotropic index. Fe{sub 3}Al has the biggest bulk modulus with the value 233.2 GPa. FeAl has the biggest Yong’s modulus and shear modulus with the value 296.2 GPa and 119.8 GPa, respectively. The partial density of states, total density of states and electron density distribution maps of the binary Fe-Al binary compounds are analyzed. The bonding characteristics of these Fe-Al binary compounds are mainly combination by covalent bond and metallic bonds. Meanwhile, also exist anti-bond effect. Moreover, the Debye temperatures and sound velocity of these Fe-Al compounds are explored.

  15. Electronic Structure and Conductivity of Fe|Ge|Fe (United States)

    Butler, W. H.; Zhang, X.-G.; MacLaren, J. M.


    There is increasing interest in F|S|F sandwiches where F represents a ferromagnetic metal and S a semiconductor or insulator because of the observation of magnetoresistance associated with spin dependent tunneling. In order to begin a first-principles theoretical investigation of such systems we used the Layer Korringa Kohn Rostoker Technique to calculate the electronic structure for 100 germanium layers surrounded by 100 iron layers. We first calculated the electronic structure for bulk iron. Then we used the Green function method to embed as many as nine layers of germanium in the iron. Charge self-consistency was achieved over as many as seventeen layers. The atomic positions were not relaxed. Surprisingly, we find that even for nine layers of germainum, the germainum remains metallic. Calculations of the non-local layer dependent conductivity performed using the first-principles Kubo approach will be reported. Work supported by Office of Basic Energy Sciences, Division of Materials Sciences, and by the DOE Assistant Secretary of Defense Programs, Technology Management Group, Technology Transfer Initiative under contract DEAC05-84OR21400 with Lockheed Martin Energy Systems. Computations were performed using parallel supercomputers of the ORNL Center for Computational Sciences.

  16. Changes in electronic structure of copper films in aqueous solutions

    Energy Technology Data Exchange (ETDEWEB)

    Kvashnina, K O [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden); Butorin, S M [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden); Modin, A [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden); Soroka, I [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden); Marcellini, M [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden); Guo, J-H [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Werme, L [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden); Nordgren, J [Department of Physics, Uppsala University, Box 530, 751 21 Uppsala (Sweden)


    The possibilities for using x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) to probe the Cu oxidation state and changes in the electronic structure during interaction between copper and ground-water solutions were examined. Surface modifications induced by chemical reactions of oxidized 100 A Cu films with Cl{sup -}, SO{sub 4}{sup 2-} and HCO{sub 3}{sup -} ions in aqueous solutions with various concentrations were studied in situ using liquid cells. Copper corrosion processes in ground water were monitored for up to nine days. By comparing Cu 2p-3d, 4s transitions for a number of reference substances previously measured, changes in electronic structure of the Cu films were analysed. The XAS and RIXS spectral shape at the Cu edge, the chemical shift of the main line for Cu{sup 2+}, and the energy positions of the observed satellites served as a tool for monitoring the changes during the reaction. It was found that the pH value and the Cl{sup -} concentration in solutions strongly affect the speed of the corrosion reaction.

  17. Organic/metal interfaces. Electronic and structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Duhm, Steffen


    This work addresses several important topics of the field of organic electronics. The focus lies on organic/metal interfaces, which exist in all organic electronic devices. Physical properties of such interfaces are crucial for device performance. Four main topics have been covered: (i) the impact of molecular orientation on the energy levels, (ii) energy level tuning with strong electron acceptors, (iii) the role of thermodynamic equilibrium at organic/ organic homo-interfaces and (iv) the correlation of interfacial electronic structure and bonding distance. To address these issues a broad experimental approach was necessary: mainly ultraviolet photoelectron spectroscopy was used, supported by X-ray photoelectron spectroscopy, metastable atom electron spectroscopy, X-ray diffraction and X-ray standing waves, to examine vacuum sublimed thin films of conjugated organic molecules (COMs) in ultrahigh vacuum. (i) A novel approach is presented to explain the phenomenon that the ionization energy in molecular assemblies is orientation dependent. It is demonstrated that this is due to a macroscopic impact of intramolecular dipoles on the ionization energy in molecular assemblies. Furthermore, the correlation of molecular orientation and conformation has been studied in detail for COMs on various substrates. (ii) A new approach was developed to tune hole injection barriers ({delta}{sub h}) at organic/metal interfaces by adsorbing a (sub-) monolayer of an organic electron acceptor on the metal electrode. Charge transfer from the metal to the acceptor leads to a chemisorbed layer, which reduces {delta}{sub h} to the COM overlayer. This concept was tested with three acceptors and a lowering of {delta}{sub h} of up to 1.2 eV could be observed. (iii) A transition from vacuum-level alignment to molecular level pinning at the homo-interface between a lying monolayer and standing multilayers of a COM was observed, which depended on the amount of a pre-deposited acceptor. The

  18. Structural and electronic properties of SnO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Akgul, Funda Aksoy, E-mail: [Physics Department, Nigde University, 51240 Nigde (Turkey); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Gumus, Cebrail, E-mail: [Physics Department, Cukurova University, 01330 Adana (Turkey); Er, Ali O. [Department of Chemistry, University of California, Irvine, CA 92612 (United States); Farha, Ashraf H. [Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States); Physics Department, Ain Shams University, Cairo 11566 (Egypt); Akgul, Guvenc [Bor Vocational School, Nigde University, 51700 Nigde (Turkey); Ufuktepe, Yuksel [Physics Department, Cukurova University, 01330 Adana (Turkey); Liu, Zhi [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)


    Highlights: •Structural and electronic properties of SnO{sub 2} films were determined. •Oxidation states of the SnO{sub 2} thin films were confirmed by XPS analysis. •Chemical component is non-stoichiometric and ratio of oxygen to tin was 1.85. -- Abstract: Highly transparent polycrystalline thin film of SnO{sub 2} (tin dioxide) was deposited using a simple and low cost spray pyrolysis method. The film was prepared from an aqueous solution of tin tetrachloride (stannic chloride) onto glass substrates at 400 °C. A range of diagnostic techniques including X-ray diffraction (XRD), UV–visible absorption, atomic force microscopy (AFM), scanning electron microscopy (SEM), and synchrotron-based X-ray photoelectron spectroscopy (XPS) were used to investigate structural, optical, and electronic properties of the resulting film. Deposited film was found to be polycrystalline. A mixture of SnO and SnO{sub 2} phases was observed. The average crystallite size of ∼21.3 nm for SnO{sub 2} was calculated by Rietveld method using XRD data. The oxidation states of the SnO{sub 2} thin film were confirmed by the shape analysis of corresponding XPS O 1s, Sn 3d, and Sn 4d peaks using the decomposition procedure. The analysis of the XPS core level peaks showed that the chemical component is non-stoichiometric and the ratio of oxygen to tin (O/Sn) is 1.85 which is slightly under stoichiometry.

  19. Scanning Probe Evaluation of Electronic, Mechanical and Structural Material Properties (United States)

    Virwani, Kumar


    We present atomic force microscopy (AFM) studies of a range of properties from three different classes of materials: mixed ionic electronic conductors, low-k dielectrics, and polymer-coated magnetic nanoparticles. (1) Mixed ionic electronic conductors are being investigated as novel diodes to drive phase-change memory elements. Their current-voltage characteristics are measured with direct-current and pulsed-mode conductive AFM (C-AFM). The challenges to reliability of the C-AFM method include the electrical integrity of the probe, the sample and the contacts, and the minimization of path capacitance. The role of C-AFM in the optimization of these electro-active materials will be presented. (2) Low dielectric constant (low-k) materials are used in microprocessors as interlayer insulators, a role directly affected by their mechanical performance. The mechanical properties of nanoporous silicate low-k thin films are investigated in a comparative study of nanomechanics measured by AFM and by traditional nanoindentation. Both methods are still undergoing refinement as reliable analytical tools for determining nanomechanical properties. We will focus on AFM, the faster of the two methods, and its developmental challenges of probe shape, cantilever force constant, machine compliance and calibration standards. (3) Magnetic nanoparticles are being explored for their use in patterned media for magnetic storage. Current methods for visualizing the core-shell structure of polymer-coated magnetic nanoparticles include dye-staining the polymer shell to provide contrast in transmission electron microscopy. AFM-based fast force-volume measurements provide direct visualization of the hard metal oxide core within the soft polymer shell based on structural property differences. In particular, the monitoring of adhesion and deformation between the AFM tip and the nanoparticle, particle-by-particle, provides a reliable qualitative tool to visualize core-shell contrast without the use

  20. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jilili, Jiwuer


    Perovskite oxides have the general chemical formula ABO3, where A is a rare-earth or alkali-metal cation and B is a transition metal cation. Perovskite oxides can be formed with a variety of constituent elements and exhibit a wide range of properties ranging from insulators, metals to even superconductors. With the development of growth and characterization techniques, more information on their physical and chemical properties has been revealed, which diversified their technological applications. Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors and spintronics. There is not only the technological importance but also the need to understand the fundamental mechanisms of the unusual magnetic and transport properties that drive enormous attention. Manganites combined with other perovskite oxides are gaining interest due to novel properties especially at the interface, such as interfacial ferromagnetism, exchange bias, interfacial conductivity. Doped manganites exhibit diverse electrical properties as compared to the parent compounds. For instance, hole doped La0.7Sr0.3MnO3 is a ferromagnetic metal, whereas LaMnO3 is an antiferromagnetic insulator. Since manganites are strongly correlated systems, heterojunctions composed of manganites and other perovskite oxides are sunject to complex coupling of the spin, orbit, charge, and lattice degrees of freedom and exhibit unique electronic, magnetic, and transport properties. Electronic reconstructions, O defects, doping, intersite disorder, magnetic proximity, magnetic exchange, and polar catastrophe are some effects to explain these interfacial phenomena. In our work we use first-principles calculations to study the structural, electronic, and magnetic properties of manganite based superlattices. Firstly, we investigate the electronic

  1. Electronic and Magnetic Structure of Octahedral Molecular Sieves (United States)

    Morey-Oppenheim, Aimee M.

    The major part of this research consists of magnetic and electronic studies of metal doped cryptomelane-type manganese oxide octahedral molecular sieves (KOMS-2). The second part of this study involves the magnetic characterization of cobalt doped MCM-41 before and after use in the synthesis of single walled carbon nanotubes. Manganese oxides have been used widely as bulk materials in catalysis, chemical sensors, and batteries due to the wide range of possible stable oxidation states. The catalytic function of manganese oxides is further tuned by doping the material with numerous transition metals. It is of particular interest the oxidation states of Mn present after doping. New titrations to determine the oxidation state of Mn were investigated. To further examine the structure of KOMS-2, the magnetic contribution of dopant metals was also examined. The KOMS-2 structure having both diamagnetic and paramagnetic metal ions substitutions was studied. MCM-41 with the incorporation of cobalt into the structure was analyzed for its magnetic properties. The material undergoes significant structural change during the synthesis of single walled carbon nanotubes. It was the focus of this portion of the research to do a complete magnetic profile of both the before and after reaction material.

  2. Quantum Monte Carlo for electronic structure: Recent developments and applications

    Energy Technology Data Exchange (ETDEWEB)

    Rodriquez, Maria Milagos Soto [Lawrence Berkeley Lab. and Univ. of California, Berkeley, CA (United States). Dept. of Chemistry


    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C2H and C2H2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is

  3. Structural Analysis of Protein Complexes by Cryo Electron Microscopy. (United States)

    Costa, Tiago R D; Ignatiou, Athanasios; Orlova, Elena V


    Structural studies of biocomplexes using single-particle cryo-electron microscopy (cryo-EM) is now a well-established technique in structural biology and has become competitive with X-ray crystallography. The latest advances in EM enable us to determine structures of protein complexes at 3-5 Å resolution for an extremely broad range of sizes from ~200 kDa up to hundreds of megadaltons (Bartesaghi et al., Science 348(6239):1147-1151, 2051; Bai et al., Nature 525(7568):212-217, 2015; Vinothkumar et al., Nature 515(7525):80-84, 2014; Grigorieff and Harrison, Curr Opin Struct Biol 21(2):265-273, 2011). The majority of biocomplexes comprise a number of different components and are not amenable to crystallisation. Secretion systems are typical examples of such multi-protein complexes, and structural studies of them are extremely challenging. The only feasible approach to revealing their spatial organisation and functional modification is cryo-EM. The development of systems for digital registration of images and algorithms for the fast and efficient processing of recorded images and subsequent analysis facilitated the determination of structures at near-atomic resolution. In this review we will describe sample preparation for cryo-EM, how data are collected by new detectors, and the logistics of image analysis through the basic steps required for reconstructions of both small and large biological complexes and their refinement to nearly atomic resolution. The processing workflow is illustrated using examples of EM analysis of a Type IV Secretion System.

  4. Cryo-Electron Tomography for Structural Characterization of Macromolecular Complexes (United States)

    Cope, Julia; Heumann, John; Hoenger, Andreas


    Cryo-electron tomography (cryo-ET) is an emerging 3-D reconstruction technology that combines the principles of tomographic 3-D reconstruction with the unmatched structural preservation of biological material embedded in vitreous ice. Cryo-ET is particularly suited to investigating cell-biological samples and large macromolecular structures that are too polymorphic to be reconstructed by classical averaging-based 3-D reconstruction procedures. This unit aims to make cryo-ET accessible to newcomers and discusses the specialized equipment required, as well as the relevant advantages and hurdles associated with sample preparation by vitrification and cryo-ET. Protocols describe specimen preparation, data recording and 3-D data reconstruction for cryo-ET, with a special focus on macromolecular complexes. A step-by-step procedure for specimen vitrification by plunge freezing is provided, followed by the general practicalities of tilt-series acquisition for cryo-ET, including advice on how to select an area appropriate for acquiring a tilt series. A brief introduction to the underlying computational reconstruction principles applied in tomography is described, along with instructions for reconstructing a tomogram from cryo-tilt series data. Finally, a method is detailed for extracting small subvolumes containing identical macromolecular structures from tomograms for alignment and averaging as a means to increase the signal-to-noise ratio and eliminate missing wedge effects inherent in tomographic reconstructions. PMID:21842467

  5. Structure and electronic properties of a benzene-water solution. (United States)

    Mateus, Margarida P S; Galamba, Nuno; Cabral, Benedito J Costa


    Electronic properties of benzene in water were investigated by a sequential quantum mechanical/molecular dynamics approach. Emphasis was placed on the analysis of the structure, polarization effects, and ionization spectrum. By adopting a polarizable model for both benzene and water the structure of the benzene-water solution is in good agreement with data from first principles molecular dynamics. Further, strong evidence that water molecules acquire enhanced orientational order near the benzene molecule is found. Upon hydration, the quadrupole moment of benzene is not significantly changed in comparison with the gas-phase value. We are also reporting results for the dynamic polarizability of benzene in water. Our results indicate that the low energy behaviour of the dynamic polarizability of gas-phase and hydrated benzene is quite similar. Outer valence Green's function calculations for benzene in liquid water show a splitting of the gas-phase energy levels associated with the 1e(1g)(π), 2e(2g), and 2e(1u) orbitals upon hydration. Lifting of the orbitals degeneracy and redshift of the outer valence bands is related to symmetry breaking of the benzene structure in solution and polarization effects from the surrounding water molecules.

  6. Nuclear structure functions at a future electron-ion collider (United States)

    Aschenauer, E. C.; Fazio, S.; Lamont, M. A. C.; Paukkunen, H.; Zurita, P.


    The quantitative knowledge of heavy nuclei's partonic structure is currently limited to rather large values of momentum fraction x —robust experimental constraints below x ˜10-2 at low resolution scale Q2 are particularly scarce. This is in sharp contrast to the free proton's structure which has been probed in Deep Inelastic Scattering (DIS) measurements down to x ˜10-5 at perturbative resolution scales. The construction of an electron-ion collider (EIC) with a possibility to operate with a wide variety of nuclei, will allow one to explore the low-x region in much greater detail. In the present paper we simulate the extraction of the nuclear structure functions from measurements of inclusive and charm reduced cross sections at an EIC. The potential constraints are studied by analyzing simulated data directly in a next-to-leading order global fit of nuclear Parton Distribution Functions based on the recent EPPS16 analysis. A special emphasis is placed on studying the impact an EIC would have on extracting the nuclear gluon parton distribution function, the partonic component most prone to nonlinear effects at low Q2. In comparison to the current knowledge, we find that the gluon parton distribution function can be measured at an EIC with significantly reduced uncertainties.

  7. Structural, morphological and photoluminescence properties of W-doped ZnO nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Ngom, B.D., E-mail: [Groupes de physique du Solide et Sciences des Materiaux (GPSSM), Faculte des Sciences et Techniques Universite Cheikh Anta Diop de Dakar (UCAD), B.P. 25114, Dakar-Fann Dakar (Senegal); NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa); Sakho, O. [Groupes de physique du Solide et Sciences des Materiaux (GPSSM), Faculte des Sciences et Techniques Universite Cheikh Anta Diop de Dakar (UCAD), B.P. 25114, Dakar-Fann Dakar (Senegal); Manyala, N. [Department of Physics, Institute of Materials, University of Pretoria, Pretoria (South Africa); Kana, J.B. [Departement de physique, Universite Yaounde 1, Yaounde (Cameroon); Mlungisi, N. [NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa); Guerbous, L. [Nuclear Research Center of Algiers - CRNA, 02 Bd Frantz Fanon BP 399 Alger Gare, Algiers (Algeria); Fasasi, A.Y. [Centre for Energy Research and Development, Obafemi Awolowo University, Ile-Ife, Osun State (Nigeria); Maaza, M. [NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa); Beye, A.C. [Groupes de physique du Solide et Sciences des Materiaux (GPSSM), Faculte des Sciences et Techniques Universite Cheikh Anta Diop de Dakar (UCAD), B.P. 25114, Dakar-Fann Dakar (Senegal)


    W-doped ZnO nanostructures were synthesized at substrate temperature of 600 deg. C by pulsed laser deposition (PLD), from different wt% of WO{sub 3} and ZnO mixed together. The resulting nanostructures have been characterized by X-ray diffraction, scanning electron microscopy, atomic force microscopy and photoluminescence for structural, surface morphology and optical properties as function of W-doping. XRD results show that the films have preferred orientation along a c-axis (0 0 L) plane. We have observed nanorods on all samples, except that W-doped samples show perfectly aligned nanorods. The nanorods exhibit near-band-edge (NBE) ultraviolet (UV) and violet emissions with strong deep-level blue emissions and green emissions at room temperature.

  8. Photoelectron spectra and electronic structures of some indigo dyes (United States)

    Bauer, Helmut; Kowski, Klaus; Kuhn, Hubert; Lüttke, Wolfgang; Rademacher, Paul


    The He(I) photoelectron spectra of thioindigo ( 3), selenoindigo ( 4), bi(4,4-dimethyltetrahydropyrrole-3-one-2-ylidene) ( 5), bi(4,4-dimethyltetrahydrothiophene-3-one-2-ylidene) ( 6), octahydroindigo ( 8), 4,4'-dibutyl-5,5'-dimethylpyrrolindigo ( 9), and thiophenindigo ( 10) have been obtained by evaporating the compounds at temperatures up to about 350°C. The ionization potentials (IPs) are compared with those of the parent compound indigo ( 1) and are related to orbital energies or electronic states of the respective radical cations with the aid of semi-empirical SCF MO calculations. A satisfactory interpretation of the spectra is achieved with the Outer Valence Green's function method OVGF in combination with PM3 results. The first three IPs of all indigoid molecules in this study have the same origin, i.e. they relate to similar molecular orbitals. Because of the close relationship of the electronic structures of indigoid molecules, the IPs of the unknown unsubstituted pyrrolindigo ( 7) could be estimated.

  9. Surface and Core Electronic Structure of Oxidized Silicon Nanocrystals

    Directory of Open Access Journals (Sweden)

    Noor A. Nama


    Full Text Available Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to simulate silicon nanocrystals between 216 and 1000 atoms (1.6–2.65 nm in diameter that include Bravais and primitive cell multiples. The investigated properties include core and oxidized surface properties. Results revealed that electronic properties converge to some limit as the size of the nanocrystal increases. Increasing the size of the core of a nanocrystal resulted in an increase of the energy gap, valence band width, and cohesive energy. The lattice constant of the core and oxidized surface parts shows a decreasing trend as the nanocrystal increases in a size that converges to 5.28 Ǻ in a good agreement with the experiment. Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface. The core density of states shows highly degenerate states that split at the oxygenated (001-(1×1 surface due to symmetry breaking. The nanocrystal surface shows smaller gap and higher valence and conduction bands when compared to the core part, due to oxygen surface atoms and reduced structural symmetry. The smaller surface energy gap shows that energy gap of the nanocrystal is controlled by the surface part. Unlike the core part, the surface part shows a descending energy gap that proves its obedience to quantum confinement effects. Nanocrystal geometry proved to have some influence on all electronic properties including the energy gap.

  10. Annular dark field transmission electron microscopy for protein structure determination

    Energy Technology Data Exchange (ETDEWEB)

    Koeck, Philip J.B., E-mail:


    Recently annular dark field (ADF) transmission electron microscopy (TEM) has been advocated as a means of recording images of biological specimens with better signal to noise ratio (SNR) than regular bright field images. I investigate whether and how such images could be used to determine the three-dimensional structure of proteins given that an ADF aperture with a suitable pass-band can be manufactured and used in practice. I develop an approximate theory of ADF-TEM image formation for weak amplitude and phase objects and test this theory using computer simulations. I also test whether these simulated images can be used to calculate a three-dimensional model of the protein using standard software and discuss problems and possible ways to overcome these. - Highlights: • I present theory and simulations for imaging proteins using annular dark field transmission electron microscopy and investigate its suitability for 3D-reconstruction. • I show that the images are approximately proportional to the square of the projected electrostatic potential within a given passband ). • 3D-reconstructions show errors in the interior of the molecule. More accurate maps might be calculated by reconstruction algorithms that take into account non-linear image formation.

  11. Strain fields and electronic structure of antiferromagnetic CrN (United States)

    Rojas, Tomas; Ulloa, Sergio E.


    We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride (CrN) crystals. We use local spin-density approximation + U calculations to study the elastic constants, deformation potentials, and strain dependence of electron and hole masses near the fundamental gap. We consider the lowest energy antiferromagnetic models believed to describe CrN at low temperatures, and apply strain along different directions. We find relatively large deformation potentials for all models, and find increasing gaps for tensile strain along most directions. Most interestingly, we find that compressive strains should be able to close the relatively small indirect gap (≃100 meV) at moderate amplitudes ≃1.3 % . We also find large and anisotropic changes in the effective masses with strain, with principal axes closely related to the magnetic ordering of neighboring layers in the antiferromagnet. It would be interesting to consider the role that these effects may have on typical film growth on different substrates, and the possibility of monitoring optical and transport properties of thin films as strain is applied.

  12. Petascale electronic structure code with a new parallel eigensolver (United States)

    Briggs, Emil; Lu, Wenchang; Hodak, Miroslav; Li, Yan; Kelley, Ct; Bernholc, Jerzy


    We describe recent developments within the Real Space Multigrid (RMG) electronic structure code. RMG uses real-space grids, a multigrid pre-conditioner, and subspace diagonalization to solve the Kohn-Sham equations. It is designed for use on massively parallel computers and has shown excellent scalability and performance, reaching 6.5 PFLOPS on 18k Cray compute nodes with 288k CPU cores and 18k GPUs. For large problems, the diagonalization becomes computationally dominant and a novel, highly parallel eigensolver was developed that makes efficient use of a large number of nodes. Test results for a range of problem sizes are presented, which execute up to 3.5 times faster than standard eigensolvers such as Scalapack. RMG is now an open source code, running on Linux, Windows and MacIntosh systems. It may be downloaded at .

  13. Electronic structure of atoms: atomic spectroscopy information system (United States)

    Kazakov, V. V.; Kazakov, V. G.; Kovalev, V. S.; Meshkov, O. I.; Yatsenko, A. S.


    The article presents a Russian atomic spectroscopy, information system electronic structure of atoms (IS ESA) (, and describes its main features and options to support research and training. The database contains over 234 000 records, great attention paid to experimental data and uniform filling of the database for all atomic numbers Z, including classified levels and transitions of rare earth and transuranic elements and their ions. Original means of visualization of scientific data in the form of spectrograms and Grotrian diagrams have been proposed. Presentation of spectral data in the form of interactive color charts facilitates understanding and analysis of properties of atomic systems. The use of the spectral data of the IS ESA together with its functionality is effective for solving various scientific problems and training of specialists.

  14. The atomic and electronic structure of amorphous silicon nitride

    CERN Document Server

    Alvarez, F


    Using a novel approach to the ab initio generation of random networks we constructed two nearly stoichiometric samples of amorphous silicon nitride with the same content x= 1.29. The two 64-atom periodically-continued cubic diamond-like cells contain 28 silicons and 36 nitrogens randomly substituted, and were amorphized with a 6 f s time step by heating them to just below their melting temperature with a Harris-functional based, molecular dynamics code in the LDA approximation. The averaged total radial distribution function (RDF) obtained is compared with some existing Tersoff-like potential simulations and with experiment; ours agree with experiment. All the partial radial features are calculated and the composition of the second peak also agrees with experiment. The electronic structure is calculated and the optical gaps obtained using both a HOMO-LUMO approach and the Tauc-like procedure developed recently that gives reasonable gaps. (Author)

  15. Atomic and electronic structure of surfaces theoretical foundations

    CERN Document Server

    Lannoo, Michel


    Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

  16. Electronic structure of double Ge quantum dots in Si (United States)

    Yakimov, A. I.


    Theoretical investigations of the electronic structure of elastically stressed double Ge quantum dots in Si performed in the six-band kp approximation with the Bir-Pikus Hamiltonian and with the configuration interaction method are reviewed. The existence of the antibonding ground state of holes has been revealed. It has been found that, when quantum dots approach each other, the exchange energy of two-particle states has a minimum at the point of the intersection of bonding and antibonding levels; the singlet and triplet states at this point are degenerate. For the lowest spin singlet, it has been revealed that Coulomb correlations in the motion of two holes are manifested in the localization of the two-particle wavefunction at opposite quantum dots when the distance between the dots increases. It has been shown that the degree of entanglement of the singlet quantum states reaches 50% in the case of the manifestation of such spatial correlations.

  17. Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Prabhjot, E-mail:; Sachdeva, Ritika [Department of Physics, Panjab University Chandigarh-160014, Chandigarh (India); Singh, Sukhwinder [Department of Physics, Govt. College for Girls, Ludhiana-141008, Ludhiana (India)


    The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

  18. Push-pull alkenes: structure and p-electron distribution

    Directory of Open Access Journals (Sweden)



    Full Text Available Push-pull alkenes are substituted alkenes with one or two electron-donating substituents on one end of C=C double bond and with one or two electron-accepting substituents at the other end. Allowance for p-electron delocalization leads to the central C=C double bond becoming ever more polarized and with rising push-pull character, the p-bond order of this double bond is reduced and, conversely, the corresponding p-bond orders of the C–Don and C–Acc bonds are accordingly increased. This push-pull effect is of decisive influence on both the dynamic behavior and the chemical reactivity of this class of compounds and thus it is of considerable interest to both determine and to quantify the inherent push-pull effect. Previously, the barriers to rotation about the C=C, C–Don and/or C–Acc partial double bonds (DG±, as determined by dynamic NMR spectroscopy or the 13C chemical shift difference of the polarized C=C partial double bond (DdC=C were employed for this purpose. However, these parameters can have serious limitations, viz. the barriers can be immeasurable on the NMR timescale (either by being too high or too low; heavily-biased conformers are present, etc. or DdC=C behaves in a non-additive manner with respect to the combination of the four substituents. Hence, a general parameter to quantify the push-pull effect is not yet available. Ab initio MO calculations on a collection of compounds, together with NBO analysis, provided valuable information on the structure, bond energies, electron occupancies and bonding/antibonding interactions. In addition to DG±C=C (either experimentally determined or theoretically calculated and DdC=C, the bond length of the C=C partial double bond was also examined and it proved to be a reliable parameter to quantify the push-pull effect. Equally so, the quotient of the occupation numbers of the antibonding andbonding p orbitals of the central C=C partial double bond ( p*C=C/ pC=C could also be employed for

  19. Controllable electronic energy structure of size-controlled Cu2ZnSnS4 nanoparticles prepared by a solution-based approach. (United States)

    Nishi, Hiroyasu; Nagano, Takahito; Kuwabata, Susumu; Torimoto, Tsukasa


    Cu2ZnSnS4 nanoparticles with sizes of 2-5 nm, synthesized in hot organic solutions, exhibited size-dependent photoelectrochemical properties due to the quantum size effect. The potentials of the valence band edge and conduction band edge of the nanoparticles, experimentally determined by photoelectrochemical measurements, were shifted more positively and more negatively, respectively, with a decrease in particle size.

  20. Structural Integrity of an Electron Beam Melted Titanium Alloy

    Directory of Open Access Journals (Sweden)

    Robert Lancaster


    Full Text Available Advanced manufacturing encompasses the wide range of processes that consist of “3D printing” of metallic materials. One such method is Electron Beam Melting (EBM, a modern build technology that offers significant potential for lean manufacture and a capability to produce fully dense near-net shaped components. However, the manufacture of intricate geometries will result in variable thermal cycles and thus a transient microstructure throughout, leading to a highly textured structure. As such, successful implementation of these technologies requires a comprehensive assessment of the relationships of the key process variables, geometries, resultant microstructures and mechanical properties. The nature of this process suggests that it is often difficult to produce representative test specimens necessary to achieve a full mechanical property characterisation. Therefore, the use of small scale test techniques may be exploited, specifically the small punch (SP test. The SP test offers a capability for sampling miniaturised test specimens from various discrete locations in a thin-walled component, allowing a full characterisation across a complex geometry. This paper provides support in working towards development and validation strategies in order for advanced manufactured components to be safely implemented into future gas turbine applications. This has been achieved by applying the SP test to a series of Ti-6Al-4V variants that have been manufactured through a variety of processing routes including EBM and investigating the structural integrity of each material and how this controls the mechanical response.

  1. Structural, electrical, electronic and optical properties of melanin films (United States)

    Abbas, M.; D'Amico, F.; Morresi, L.; Pinto, N.; Ficcadenti, M.; Natali, R.; Ottaviano, L.; Passacantando, M.; Cuccioloni, M.; Angeletti, M.; Gunnella, R.


    We present thick, uniform and rather flat melanin films obtained using spray deposition. The morphology of the films was investigated using Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). Temperature-dependent electrical resistance of melanin thin films evidenced a semiconductor-like character and a hysteretic behavior linked to an irreversible process of water molecule desorption from the melanin film. X-ray Photoelectron Spectroscopy (XPS) was carried out to analyze the role of the functional groups in the primary and secondary structure of the macromolecule, showing that the contribution of the 5,6-dihydroxyindole-2-carboxylic acid (DHICA) subunit to the molecule is about 35%. Comparison of the optical absorption of the thick (800nm) and thin (80nm) films showed a spectral change when the thickness increases. From in vacuum photoconductivity (PC) measured at controlled temperatures, we suggest that the melanin films exhibit a possible charge transport mechanism by means of delocalized π states along the stacked planar secondary structure.

  2. Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer


    We explore the possibility of modulating the electronic band edges of the transition metal dichalcogenides (TMD) via alloying of different semiconductors within the same group (intra-group alloying). The stability of the ordered alloys is assessed from the calculated mixing enthalpy which is found...

  3. Mechanical and electronic-structure properties of compressed CdSetetrapod nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Schrier, Joshua; Lee, Byounghak; Wang, Lin-Wang


    The coupling of mechanical and optical properties insemiconductor nanostructures can potentially lead to new types ofdevices. This work describes our theoretical examination of themechanical properties of CdSe tetrapods under directional forces, such asmay be induced by AFM tips. In addition to studying the general behaviorof the mechanical properties under modifications of geometry,nanocrystal-substrate interaction, and dimensional scaling, ourcalculations indicate that mechanical deformations do not lead to largechanges in the band-edge state eigenenergies, and have only a weak effecton the oscillator strengths of the lowest energy transitions.

  4. Peculiarities of the electronic structure of calcium and strontium apatites

    Energy Technology Data Exchange (ETDEWEB)

    Shpak, A.P. [Institute of Metal Physics NAS of Ukraine, akad. Vernadskii Str. 36, Kiev 03142 (Ukraine); Karbovskii, V.L. [Institute of Metal Physics NAS of Ukraine, akad. Vernadskii Str. 36, Kiev 03142 (Ukraine)], E-mail:; Kurgan, N.A. [Institute of Metal Physics NAS of Ukraine, akad. Vernadskii Str. 36, Kiev 03142 (Ukraine)


    The comparison of the calculated data of the total density of electronic states for a crystal elementary cell (LMTO-calculation) and cluster-calculation XO{sub 4}{sup 3-} of a tetrahedron has shown practical concordance of the form and main features of curves that indicates the determining role of nanofragment structures XO{sub 4}{sup 3-} tetrahedron in formation of the main features of calcium apatites total density of states. It is confirmed, that the electronic structure of stochiometric apatites systems is low sensitive to anions type (which is located along c-axis of crystal), right up to its elimination, that practically can be revealed in lability of apatite's structure relative to its position. The symmetry of XO{sub 4}{sup 3-} anion oscillations in a crystal lattice of apatite is determined not only by the symmetry of its local environment but also appreciably by the nature of chemical bonds X-O inside anion. The greatest influence on tetrahedral sublattice in calcium apatite renders ion Cl{sup -}, and in strontium apatite ion OH{sup -}. The symmetry of tetrahedrons in strontium fluorapatite is higher comparing to hydroxy- and chlorapatite. The indirect interaction metal-metal is observed in metal sublattice. This interaction occurs mainly between atoms in Ca{sub (2)} positions with participation of oxygen hydroxyl group atoms. The channel of interaction Ca{sub (2)}-O{sub (3)}-Ca{sub (1)} through of oxygen atoms from PO{sub 4}{sup -} groups is observed thus less expressed. The interaction of ions Ca{sub (2)} with hydroxyl in hydroxyvanadate is much weaker, than in hydroxyapatite. It is shown, that in the formation of the L{sub {alpha}}-spectra form curve of calcium in calcium apatites the significant role is played by the nuclear effects and, as consequence, the participation of d-states of calcium in formation of bond is graded by their significant localization, most likely in an internal valley of effective potential.

  5. Study of structural, optical properties and electronic structure of PTCDI-C5 organic nanostructure (United States)

    Kurban, Mustafa; Gündüz, Bayram


    This work reports the change in the structural, electronic, spectroscopic and optical properties of N,N‧-Dipentyl-3,4,9,10-perylenedicarboximide (PTCDI-C5) small molecule via experimental and theoretical techniques. Experimental and simple models were taken into consideration to calculate the refractive index (n) of PTCDI-C5 from its energy gap (Eg) data. Electrical conductance was recorded. UV, FT-IR and FT-Raman spectra characteristics and the electronic properties of PTCDI-C5 were also recorded time-dependent (TD) DFT approach based on optimized structure with different solvent environments. The results herein obtained reveal that PTCDI-C5 material is suitable for UV and chemical sensors due to its good optoelectronic paramaters.

  6. Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties

    Directory of Open Access Journals (Sweden)

    Tommy Lorenz


    Full Text Available Misfit layer compounds are structures that consist of two sublattices differing in at least one of their lattice constants. The two different layers are stacked either an alternating or in a more complex series resulting in mono- or multi-layer misfit compounds. To date, planar and bent misfit structures, such as tubes, scrolls or nanoparticles, have been synthesized and interesting magnetic and physical properties have been observed as a result of their special structures. Based on these observations, we present an overview of such misfit systems and summarize and discuss their electronic structure as well as the interlayer bonding behaviour, which is not completely understood yet. Furthermore, a more detailed insight into the SnS–SnS2 system is given, which was the first tubular misfit compound that has been synthesized and extensively investigated.

  7. Predicting the Electronic Properties of 3D, Million-atom Semiconductor nanostructure Architectures

    Energy Technology Data Exchange (ETDEWEB)

    Jack Dongarra; Stanimire Tomov


    This final report describes the work done by Jack Dongarra (University Distinguished Professor) and Stanimire Tomov (Research Scientist) related to the DOE project entitled Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures. In this project we addressed the mathematical methodology required to calculate the electronic and transport properties of large nanostructures with comparable accuracy and reliability to that of current ab initio methods. This capability is critical for further developing the field, yet it is missing in all the existing computational methods. Additionally, quantitative comparisons with experiments are often needed for a qualitative understanding of the physics, and for guiding the design of new nanostructures. We focused on the mathematical challenges of the project, in particular on solvers and preconditioners for large scale eigenvalue problems that occur in the computation of electronic states of large nanosystems. Usually, the states of interest lie in the interior of the spectrum and their computation poses great difficulties for existing algorithms. The electronic properties of a semiconductor nanostructure architecture can be predicted/determined by computing its band structure. Of particular importance are the 'band edge states' (electronic states near the energy gap) which can be computed from a properly defined interior eigenvalue problem. Our primary mathematics and computational challenge here has been to develop an efficient solution methodology for finding these interior states for very large systems. Our work has produced excellent results in terms of developing both new and extending current state-of-the-art techniques.

  8. Tin-vacancy acceptor levels in electron-irradiated n-type silicon

    DEFF Research Database (Denmark)

    Larsen, A. Nylandsted; Goubet, J. J.; Mejlholm, P.


    annihilation. Two tin-vacancy (Sn-V) levels at E-c - 0.214 eV and E-c - 0.501 eV have been identified (E-c denotes the conduction band edge). Based on investigations of the temperature dependence of the electron-capture cross sections, the electric-field dependence of the electron emissivity, the anneal...

  9. Electron cryo-microscopy structure of the mechanotransduction channel NOMPC. (United States)

    Jin, Peng; Bulkley, David; Guo, Yanmeng; Zhang, Wei; Guo, Zhenhao; Huynh, Walter; Wu, Shenping; Meltzer, Shan; Cheng, Tong; Jan, Lily Yeh; Jan, Yuh-Nung; Cheng, Yifan


    Mechanosensory transduction for senses such as proprioception, touch, balance, acceleration, hearing and pain relies on mechanotransduction channels, which convert mechanical stimuli into electrical signals in specialized sensory cells. How force gates mechanotransduction channels is a central question in the field, for which there are two major models. One is the membrane-tension model: force applied to the membrane generates a change in membrane tension that is sufficient to gate the channel, as in the bacterial MscL channel and certain eukaryotic potassium channels. The other is the tether model: force is transmitted via a tether to gate the channel. The transient receptor potential (TRP) channel NOMPC is important for mechanosensation-related behaviours such as locomotion, touch and sound sensation across different species including Caenorhabditis elegans, Drosophila and zebrafish. NOMPC is the founding member of the TRPN subfamily, and is thought to be gated by tethering of its ankyrin repeat domain to microtubules of the cytoskeleton. Thus, a goal of studying NOMPC is to reveal the underlying mechanism of force-induced gating, which could serve as a paradigm of the tether model. NOMPC fulfils all the criteria that apply to mechanotransduction channels and has 29 ankyrin repeats, the largest number among TRP channels. A key question is how the long ankyrin repeat domain is organized as a tether that can trigger channel gating. Here we present a de novo atomic structure of Drosophila NOMPC determined by single-particle electron cryo-microscopy. Structural analysis suggests that the ankyrin repeat domain of NOMPC resembles a helical spring, suggesting its role of linking mechanical displacement of the cytoskeleton to the opening of the channel. The NOMPC architecture underscores the basis of translating mechanical force into an electrical signal within a cell.

  10. Crossing points in the electronic band structure of vanadium oxide

    Directory of Open Access Journals (Sweden)

    Keshav N. Shrivastava


    Full Text Available The electronic band structures of several models of vanadium oxide are calculated. In the models 1-3, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 4 vanadium atoms. In model 1, a=b=c 2.3574 Å; in model 2, a= 4.7148 Å, b= 2.3574 Å and c= 2.3574 Å; and in model 3, a= 4.7148 Å, b= 2.3574 Å and c= 4.7148 Å. In the models 4-6, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 2 vanadium atoms. In model 4, a=b= 4.551 Å and c= 2.851 Å; in model 5, a=b=c= 3.468 Å; and in model 6, a=b=c= 3.171 Å. We have searched for a crossing point in the band structure of all the models. In model 1 there is a point at which five bands appear to meet but the gap is 7.3 meV. In model 2 there is a crossing point between G and F points and there is a point between F and Q with the gap ≈ 3.6608 meV. In model 3, the gap is very small, ~ 10-5 eV. In model 4, the gap is 5.25 meV. In model 5, the gap between Z and G points is 2.035 meV, and in model 6 the gap at Z point is 4.3175 meV. The crossing point in model 2 looks like one line is bent so that the supersymmetry is broken. When pseudopotentials are replaced by a full band calculation, the crossing point changes into a gap of 2.72 x 10-4 eV.

  11. Short-Range Correlation Models in Electronic Structure Theory (United States)

    Goldey, Matthew Bryant

    Correlation methods within electronic structure theory focus on recovering the exact electron-electron interaction from the mean-field reference. For most chemical systems, including dynamic correlation, the correlation of the movement of electrons proves to be sufficient, yet exact methods for capturing dynamic correlation inherently scale polynomially with system size despite the locality of the electron cusp. This work explores a new family of methods for enhancing the locality of dynamic correlation methodologies with an aim toward improving accuracy and scalability. The introduction of range-separation into ab initio wavefunction methods produces short-range correlation methodologies, which can be supplemented with much faster approximate methods for long-range interactions. First, I examine attenuation of second-order Moller-Plesset perturbation theory (MP2) in the aug-cc-pVDZ basis. MP2 treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter within either the complementary error function (erfc) or a sum of two error functions (terfc), superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intra-molecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy (SMP2) proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a

  12. Electronic structure of the palladium hydride studied by compton scattering

    CERN Document Server

    Mizusaki, S; Yamaguchi, M; Hiraoka, N; Itou, M; Sakurai, Y


    The hydrogen-induced changes in the electronic structure of Pd have been investigated by Compton scattering experiments associated with theoretical calculations. Compton profiles (CPs) of single crystal of Pd and beta phase hydride PdH sub x (x=0.62-0.74) have been measured along the [100], [110] and [111] directions with a momentum resolution of 0.14-0.17 atomic units using 115 keV x-rays. The theoretical Compton profiles have been calculated from the wavefunctions obtained utilizing the full potential linearized augmented plane wave method within the local density approximation for Pd and stoichiometric PdH. The experimental and the theoretical results agreed well with respect to the difference in the CPs between PdH sub x and Pd, and the anisotropy in the CPs of Pd or PdH sub x. This study provides lines of evidence that upon hydride formation the lowest valance band of Pd is largely modified due to hybridization with H 1s-orbitals and the Fermi energy is raised into the sp-band. (author)

  13. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed


    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  14. Effects of silver adatoms on the electronic structure of silicene

    Energy Technology Data Exchange (ETDEWEB)

    Ersan, F.; Arslanalp, Ö. [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökoğlu, G. [Department of Physics, Karabük University, 78050 Karabük (Turkey); Aktürk, E., E-mail: [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey)


    Highlights: • Silver adatoms form strong bonds with the silicene. • Semimetallic silicene can become either nonmagnetic metal or semiconductor depending on the number of adsorbed silver atoms. • Bonding and anti-bonding π bands crossing linearly at the Fermi level shift ∼0.35 eV below the Fermi level for both single and trimer Ag adsorption. • Ag dimer adsorbed silicene becomes a narrow gap semiconductor with E{sub g} = 0.112 eV. • The electronic structure is controlled by s and d-states of Ag atom. - Abstract: This paper presents the adsorption of Ag adatoms on silicene surface using first-principles plane wave calculations within density functional theory. It is obtained that silver adatoms form strong bonds with the silicene yielding significant binding energies. The bare silicene, which is a nonmagnetic semimetal, becomes either nonmagnetic metal or semiconductor depending on the number of adsorbed silver atoms. Because of the charge transfer from adatoms to silicene, bonding and antibonding π bands crossing linearly at the Fermi level shift 0.35 eV below the Fermi level for both single and trimer Ag adsorption. Ag dimer adsorbed silicene becomes a narrow gap semiconductor with E{sub g} = 0.112 eV.

  15. Structural, electronic, vibrational and optical properties of Bin clusters (United States)

    Liang, Dan; Shen, Wanting; Zhang, Chunfang; Lu, Pengfei; Wang, Shumin


    The neutral, anionic and cationic bismuth clusters with the size n up to 14 are investigated by using B3LYP functional within the regime of density functional theory and the LAN2DZ basis set. By analysis of the geometries of the Bin (n = 2-14) clusters, where cationic and anionic bismuth clusters are largely similar to those of neutral ones, a periodic effect by adding units with one to four atoms into smaller cluster to form larger cluster is drawn for the stable structures of bismuth clusters. An even-odd alteration is shown for the properties of the clusters, such as the calculated binding energies and dissociation energies, as well as frontier orbital energies, electron affinities, ionization energies. All the properties indicate that the Bi4 cluster is the most possible existence in bismuth-containing materials, which supports the most recent experiment. The orbital compositions, infrared and Raman activities and the ultraviolet absorption of the most possible tetramer bismuth cluster are given in detail to reveal the periodic tendency of adding bismuth atoms and the stability of tetramer bismuth cluster.

  16. Efficient evaluation of atom tunneling combined with electronic structure calculations (United States)

    Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes


    Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H3BNH3 molecule dissociates to form H2. Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

  17. Adaptations in Electronic Structure Calculations in Heterogeneous Environments

    Energy Technology Data Exchange (ETDEWEB)

    Talamudupula, Sai [Iowa State Univ., Ames, IA (United States)


    Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.

  18. Electronic structure and chemistry of the heaviest elements

    Energy Technology Data Exchange (ETDEWEB)

    Pershina, V. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany); Fricke, B. [Kassel Univ. (Gesamthochschule) (Germany)


    Progress in the development of relativistic molecular codes has allowed for an adequate description of the electronic structure of the very heavy element compounds, and for the interpretation and prediction of their molecular properties. Most of the theoretical investigations for compounds, interesting from the experimental point of view, have been carried out using the LDF methods. The studied species were group 4, 5 and 6 gas-phase compounds of the transactinides along with their lighter homologs, and their complexes in aqueous solutions. As a result of these calculations, trends within the transition-element groups and within the beginning of the transactinide series for molecular properties such as ionicity, covalence, stability towards oxidation or reduction, crystal-field and spin-orbit effects, bonding, and the influence of relativistic effects on them have been established. In combination with some other models, these calculations allowed for predicting properties measured experimentally: volatility of compounds, redox potentials in solutions and complex formation. Especially promising were predictions of equilibria of reaction using the DS-DV method. Agreement between results of the calculations and experiment confirmed the necessity of doing relativistic MO calculations and the unreliability of the straightforward extrapolations of properties within the chemical groups. (orig.)

  19. Theoretical studies of electronic structure, phonon spectrum and electron-phonon interaction in AlCNi{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Tuetuencue, H M [Sakarya ueniversitesi, Fen-Edebiyat Fakueltesi, Fizik Boeluemue, 54140, Adapazari (Turkey); Duman, S [Sakarya ueniversitesi, Fen-Edebiyat Fakueltesi, Fizik Boeluemue, 54140, Adapazari (Turkey); Bagci, S [Sakarya ueniversitesi, Fen-Edebiyat Fakueltesi, Fizik Boeluemue, 54140, Adapazari (Turkey); Srivastava, G P [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)


    We report results of first-principles calculations for structural properties, electronic structure, phonon spectrum and electron-phonon interaction for the antiperovskite compound AlCNi{sub 3}. The structural properties are calculated using a plane-wave-pseudopotential method and the density functional theory within the generalised gradient approximation. The electronic structure and density of states for AlCNi{sub 3} are presented and compared with previous theoretical calculations. Our structural and electronic results are used, within the implementation of a linear response technique, for calculations of phonon states. We have observed that all phonon modes are stable along the [100] direction while unstable phonon modes are found in the [110] and [111] symmetry directions. At the Brillouin zone edge point X, the electron-phonon coupling parameters for phonon modes in AlCNi{sub 3} are calculated to be smaller than their corresponding values for MgCNi{sub 3}. This result indicates that the electron-phonon interaction is not very strong in AlCNi{sub 3}.

  20. Surface electronic structure of fullerides : effects of correlation, electron-phonon coupling, and polymerization

    NARCIS (Netherlands)

    Macovez, Roberto


    The phenomenology of C60 both as isolated molecule and in condensed phases is reviewed. C60 compounds (fullerides) display a wide range of electronic ground states ranging from magnetic insulators to superconductors. The fundamental properties and interactions (electron correlation, electron-phonon

  1. Electronic band structure effects in monolayer, bilayer, and hybrid graphene structures (United States)

    Puls, Conor

    Since its discovery in 2005, graphene has been the focus of intense theoretical and experimental study owing to its unique two-dimensional band structure and related electronic properties. In this thesis, we explore the electronic properties of graphene structures from several perspectives including the magnetoelectrical transport properties of monolayer graphene, gap engineering and measurements in bilayer graphene, and anomalous quantum oscillation in the monolayer-bilayer graphene hybrids. We also explored the device implications of our findings, and the application of some experimental techniques developed for the graphene work to the study of a complex oxide, Ca3Ru2O7, exhibiting properties of strongly correlated electrons. Graphene's high mobility and ballistic transport over device length scales, make it suitable for numerous applications. However, two big challenges remain in the way: maintaining high mobility in fabricated devices, and engineering a band gap to make graphene compatible with logical electronics and various optical devices. We address the first challenge by experimentally evaluating mobilities in scalable monolayer graphene-based field effect transistors (FETs) and dielectric-covered Hall bars. We find that the mobility is limited in these devices, and is roughly inversely proportional to doping. By considering interaction of graphene's Dirac fermions with local charged impurities at the interface between graphene and the top-gate dielectric, we find that Coulomb scattering is responsible for degraded mobility. Even in the cleanest devices, a band gap is still desirable for electronic applications of graphene. We address this challenge by probing the band structure of bilayer graphene, in which a field-tunable energy band gap has been theoretically proposed. We use planar tunneling spectroscopy of exfoliated bilayer graphene flakes demonstrate both measurement and control of the energy band gap. We find that both the Fermi level and

  2. Strain effect on electronic structure of two-dimensional γ-InSe nanosheets (United States)

    Guan, Lixiu; Cheng, Xiangrong; Tao, Junguang


    We use density functional theory to calculate the electronic structure of monolayer and bilayer InSe nanosheets. The interlayer interaction is found to have a large effect on the s orbital distribution of In and Se atoms. The electronic properties of InSe change substantially under in-plane bi-axial strain, including the semiconductor-to-metal transition. Both van der Waals forces and the electron wave function overlap affect the electronic structure tunability in a delicate way. Aside from the band-nature change, the electron-transport ability is expected to be altered, which is important for InSe-based electronic devices.

  3. Electron affinity of liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Gaiduk, Alex P.; Pham, Tuan Anh; Govoni, Marco; Paesani, Francesco; Galli, Giulia


    Understanding redox and photochemical reactions in aqueous environments requires a precise knowledge of the ionization potential and electron affinity of liquid water. The former has been measured, but not the latter. We predict the electron affinity of liquid water and of its surface from first principles, coupling path-integral molecular dynamics with ab initio potentials, and many-body perturbation theory. Our results for the surface (0.8 eV) agree well with recent pump-probe spectroscopy measurements on amorphous ice. Those for the bulk (0.1–0.3 eV) differ from several estimates adopted in the literature, which we critically revisit. We show that the ionization potential of the bulk and surface are almost identical; instead their electron affinities differ substantially, with the conduction band edge of the surface much deeper in energy than that of the bulk. We also discuss the significant impact of nuclear quantum effects on the fundamental gap and band edges of the liquid.

  4. Electronic band structure, stability, structural, and elastic properties of IrTi alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen Wenzhou; Li Qian [Institute of Modern Physics, Northwest University, Xi' an 710069 (China); Jiang Zhenyi, E-mail: [Institute of Modern Physics, Northwest University, Xi' an 710069 (China); Zhang Xiaodong; Si Liang [Institute of Modern Physics, Northwest University, Xi' an 710069 (China); Li Lisha [Department of Physics, Northwest University, Xi' an 710069 (China); Wu Rui [Institute of Modern Physics, Northwest University, Xi' an 710069 (China)


    The structural properties and mechanical stabilities of B2-IrTi have been investigated using first-principle calculations. The elastic constants calculations indicate that the B2-IrTi is unstable to external strain and the softening of C{sub 11}-C{sub 12} triggers the B2-IrTi (cubic) to L1{sub 0}-IrTi (tetragonal) phase transformation. Detailed electronic structure analysis revealed a Jahn-Teller-type band split that could be responsible for elastic softening and structure phase transition. The cubic-tetragonal transition is accompanied by a reduction in the density of states (DOS) at the Fermi level and the d-DOS of Ti at Fermi level plays a decisive role in destabilizing the B2-IrTi phase.

  5. Influence of structure defects on optical and electronic properties of icosahedral boron rich solids

    CERN Document Server

    Schmechel, R


    doped beta-rhombohedral boron by Kramers-Kronig-Analysis gives information on the main transport processes. Beside hopping conduction of localized electrons, band conduction of delocalized electrons were found. While holes in the valence band are the delocalized charge carriers in boron carbide, in vanadium doped beta-rhombohedral boron delocalized electrons in an extrinsic impurity band are suggested. Boron and boron rich solids are known to have a high concentration on intrinsic structural imperfections. From known structure data of real crystals and known band structure calculations of perfect ideal crystals a correlation between intrinsic structure defect concentration and electron deficit in the valence band is concluded. This correlation forms the basis for the following theses: 1. The electron deficit in the valence band of a perfect crystal is the driving force for the intrinsic structure defects in a real crystal. 2. The small electron deficit becomes compensated by the structure defects - this expla...

  6. Electronic structure of nitride-based quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Winkelnkemper, Momme


    In the present work the electronic and optical properties of In{sub x}Ga{sub 1-x}N/GaN and GaN/AlN QDs are studied by means of eight-band k.p theory. Experimental results are interpreted in detail using the theoretical results. The k.p model for the QD electronicstructure calculations accounts for strain, piezo- and pyroelectric effects, spin-orbit and crystal-field splitting, and is implemented for arbitrarily shaped QDs on a finite differences grid. Few-particle corrections are included using the self-consistent Hartree method. Band parameters for the wurtzite and zinc-blende phases of GaN, AlN, and InN are derived from first-principle G{sub 0}W{sub 0} band-structure calculations. Reliable values are also provided for parameters that have not been determined experimentally yet. The electronic properties of nitride QDs are dominated by the large built-in piezo- and pyroelectric fields, which lead to a pronounced red-shift of excitonic transition energies and extremely long radiative lifetimes in large GaN/AlN QDs. In In{sub x}Ga{sub 1-x}N/GaN QDs these fields induce a pronounced dependence of the radiative excitonic lifetimes on the exact QD shape and composition. It is demonstrated that the resulting variations of the radiative lifetimes in an inhomogeneous QD ensemble are the origin of the multi-exponential luminescence decay frequently observed in time-resolved ensemble measurements on In{sub x}Ga{sub 1-x}N/GaN QDs. A polarization mechanism in nitride QDs based on strain-induced valence-band mixing effects is discovered. Due to the valence-band structure of wurtzite group-III nitrides and the specific strain situation in c-plane QDs, the confined hole states are formed predominantly by the two highest valence bands. In particular, the hole ground state (h{sub 0} {identical_to} h{sub A}) is formed by the A band, and the first excited hole state (h{sub 1} {identical_to} h{sub B}) by the B band. It is shown that the interband transitions involving h{sub A} or h

  7. Polaron formation, native defects, and electronic conduction in metal tungstates (United States)

    Hoang, Khang


    Iron tungstate (FeWO4 ) and manganese tungstate (MnWO4 ) belong to a family of wolframite-type materials that has applications in various areas, including supercapacitors, batteries, and multiferroics. A detailed understanding of bulk properties and defect physics in these transition-metal tungstates has been lacking, however, impeding possible improvement of their functional properties. Here, we report a first-principles study of FeWO4 and MnWO4 using screened hybrid density-functional calculations. We find that in both compounds the electronic structures near the band edges are predominantly the highly localized transition-metal d states, which allows for the formation of both hole polarons at the Fe (Mn) sites and electron polarons at the W sites. The dominant native point defects in FeWO4 (MnWO4 ) under realistic synthesis conditions are, however, the hole polarons at the Fe (Mn) sites and negatively charged Fe (Mn) vacancies. The presence of low-energy and highly mobile polarons provides an explanation for the good p -type conductivity observed in experiments and the ability of the materials to store energy via a pseudocapacitive mechanism.

  8. Defining the Electronic and Geometric Structure of One-Electron Oxidized Copper–Bis-phenoxide Complexes (United States)

    Storr, Tim; Verma, Pratik; Pratt, Russell C.; Wasinger, Erik C.; Shimazaki, Yuichi; Stack, T. Daniel P.


    The geometric and electronic structure of an oxidized Cu complex ([CuSal]+; Sal = N, N′-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-(1R,2R)-diamine) with a non-innocent salen ligand has been investigated both in the solid state and in solution. Integration of information from UV–vis–NIR spectroscopy, magnetic susceptibility, electrochemistry, resonance Raman spectroscopy, X-ray crystallography, X-ray absorption spectroscopy, and density functional theory calculations provides critical insights into the nature of the localization/delocalization of the oxidation locus. In contrast to the analogous Ni derivative [NiSal]+ (Storr, T.; et al. Angew. Chem., Int. Ed. 2007, 46, 5198), which exists solely in the Ni(II) ligand-radical form, the locus of oxidation is metal-based for [CuSal]+, affording exclusively a Cu(III) species in the solid state (4–300 K). Variable-temperature solution studies suggest that [CuSal]+ exists in a reversible spin-equilibrium between a ligand-radical species [Cu(II)Sal•]+ (S = 1) and the high-valent metal form [Cu(III)Sal]+ (S = 0), indicative of nearly isoenergetic species. It is surprising that a bis-imine–bis-phenolate ligation stabilizes the Cu(III) oxidation state, and even more surprising that in solution a spin equilibrium occurs without a change in coordination number. The oxidized tetrahydrosalen analogue [CuSalred]+ (Salred = N, N′-bis(3,5-di-tert-butylhydroxybenzyl)-1,2-cyclohexane-(1R,2R)-diamine) exists as a temperature-invariant Cu(II)–ligand-radical complex in solution, demonstrating that ostensibly simple variations of the ligand structure affect the locus of oxidation in Cu–bis-phenoxide complexes. PMID:18939830

  9. Defining the Electronic And Geometric Structure of One-Electron Oxidized Copper-Bis-Phenoxide Complexes

    Energy Technology Data Exchange (ETDEWEB)

    Storr, T.; Verma, P.; Pratt, R.C.; Wasinger, E.C.; Shimazaki, Y.; Stack, T.D.P.


    The geometric and electronic structure of an oxidized Cu complex ([CuSal](+); Sal = N,N'-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-(1R,2R)-diamine) with a non-innocent salen ligand has been investigated both in the solid state and in solution. Integration of information from UV-vis-NIR spectroscopy, magnetic susceptibility, electrochemistry, resonance Raman spectroscopy, X-ray crystallography, X-ray absorption spectroscopy, and density functional theory calculations provides critical insights into the nature of the localization/delocalization of the oxidation locus. In contrast to the analogous Ni derivative [NiSal](+) (Storr, T.; et al. Angew. Chem., Int. Ed. 2007, 46, 5198), which exists solely in the Ni(II) ligand-radical form, the locus of oxidation is metal-based for [CuSal](+), affording exclusively a Cu(III) species in the solid state (4-300 K). Variable-temperature solution studies suggest that [CuSal](+) exists in a reversible spin-equilibrium between a ligand-radical species [Cu(II)Sal(*)](+) (S = 1) and the high-valent metal form [Cu(III)Sal](+) (S = 0), indicative of nearly isoenergetic species. It is surprising that a bis-imine-bis-phenolate ligation stabilizes the Cu(III) oxidation state, and even more surprising that in solution a spin equilibrium occurs without a change in coordination number. The oxidized tetrahydrosalen analogue [CuSal(red)](+) (Sal(red) = N,N'-bis(3,5-di- tert-butylhydroxybenzyl)-1,2-cyclohexane-(1R,2R)-diamine) exists as a temperature-invariant Cu(II)-ligand-radical complex in solution, demonstrating that ostensibly simple variations of the ligand structure affect the locus of oxidation in Cu-bis-phenoxide complexes.

  10. Defining the electronic and geometric structure of one-electron oxidized copper-bis-phenoxide complexes. (United States)

    Storr, Tim; Verma, Pratik; Pratt, Russell C; Wasinger, Erik C; Shimazaki, Yuichi; Stack, T Daniel P


    The geometric and electronic structure of an oxidized Cu complex ([CuSal](+); Sal = N,N'-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-(1R,2R)-diamine) with a non-innocent salen ligand has been investigated both in the solid state and in solution. Integration of information from UV-vis-NIR spectroscopy, magnetic susceptibility, electrochemistry, resonance Raman spectroscopy, X-ray crystallography, X-ray absorption spectroscopy, and density functional theory calculations provides critical insights into the nature of the localization/delocalization of the oxidation locus. In contrast to the analogous Ni derivative [NiSal](+) (Storr, T.; et al. Angew. Chem., Int. Ed. 2007, 46, 5198), which exists solely in the Ni(II) ligand-radical form, the locus of oxidation is metal-based for [CuSal](+), affording exclusively a Cu(III) species in the solid state (4-300 K). Variable-temperature solution studies suggest that [CuSal](+) exists in a reversible spin-equilibrium between a ligand-radical species [Cu(II)Sal(*)](+) (S = 1) and the high-valent metal form [Cu(III)Sal](+) (S = 0), indicative of nearly isoenergetic species. It is surprising that a bis-imine-bis-phenolate ligation stabilizes the Cu(III) oxidation state, and even more surprising that in solution a spin equilibrium occurs without a change in coordination number. The oxidized tetrahydrosalen analogue [CuSal(red)](+) (Sal(red) = N,N'-bis(3,5-di- tert-butylhydroxybenzyl)-1,2-cyclohexane-(1R,2R)-diamine) exists as a temperature-invariant Cu(II)-ligand-radical complex in solution, demonstrating that ostensibly simple variations of the ligand structure affect the locus of oxidation in Cu-bis-phenoxide complexes.

  11. Electroreflectance spectroscopy as a probe of the electronic structure at the metal-electronic interface

    Energy Technology Data Exchange (ETDEWEB)

    Ho, K.M.; Liu, S.H.


    The electromagnetic response of a surface is influenced by the surface electronic structure. In particular, the existence of surface states in band gaps can lead to optical absorption below the bulk interband threshold. However, such effects are usually too small to be observed because while surface states are localized within several atomic layers near the surface, light waves can penetrate at least hundreds of layers into the metal. One way to enhance the surface effect for a metallic surface is to make use of electromodulation techniques. When a metal is placed in an electrolyte, an intense electric field (approx. 10/sup 7/ volts/cm) can be induced at the metal-electrolyte boundary with the application of a bias voltage of less than a volt. Electroreflectance (ER) experiments modulate the bias voltage and measure the resultant modulations in the optical reflectivity. Since the static electric field is highly localized at the interface (the Fermi-Thomas screening length for typical metals is of the order of Angstroms) we expect the ER effect to be highly surface sensitive. Sensitivities in up to 10/sup -6/ can be achieved in such experiments. 12 references.

  12. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

    KAUST Repository

    Mohapatra, Swagat Kumar


    The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

  13. Electron beam welding of aircraft structures. [joining of titanium alloy wing structures on F-14 aircraft (United States)

    Witt, R. H.


    Requirements for advanced aircraft have led to more extensive use of titanium alloys and the resultant search for joining processes which can produce lightweight, high strength airframe structures efficiently. As a result, electron beam welding has been investigated. The following F-14A components are now being EB welded in production and are mainly annealed Ti-6Al-4V except for the upper wing cover which is annealed Ti-6Al-6V-2Sn: F-14A wing center section box, and F-14A lower and upper wing covers joined to wing pivot fitting assemblies. Criteria for selection of welding processes, the EB welding facility, development work on EB welding titanium alloys, and F-14A production and sliding seal electron beam welding are reported.

  14. 3D Printing for the Rapid Prototyping of Structural Electronics

    National Research Council Canada - National Science Library

    Macdonald, Eric; Salas, Rudy; Espalin, David; Perez, Mireya; Aguilera, Efrain; Muse, Dan; Wicker, Ryan B


    .... The use of advanced 3D printing technology enhanced with component placement and electrical interconnect deposition can provide electronic prototypes that now can be rapidly fabricated in comparable...

  15. Helical Phase Structure of Radiation from an Electron in Circular Motion

    National Research Council Canada - National Science Library

    M Katoh; M Fujimoto; N S Mirian; T Konomi; Y Taira; T Kaneyasu; M Hosaka; N Yamamoto; A Mochihashi; Y Takashima; K Kuroda; A Miyamoto; K Miyamoto; S Sasaki


    We theoretically show that a single free electron in circular motion radiates an electromagnetic wave possessing helical phase structure, which is closely related to orbital angular momentum carried...

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

    CERN Document Server

    Vernes, A; Bensch, W; Heid, W; Naether, C


    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)

  17. Electronic properties of blue phosphorene/graphene and blue phosphorene/graphene-like gallium nitride heterostructures. (United States)

    Sun, Minglei; Chou, Jyh-Pin; Yu, Jin; Tang, Wencheng


    Blue phosphorene (BlueP) is a graphene-like phosphorus nanosheet which was synthesized very recently for the first time [Nano Lett., 2016, 16, 4903-4908]. The combination of electronic properties of two different two-dimensional materials in an ultrathin van der Waals (vdW) vertical heterostructure has been proved to be an effective approach to the design of novel electronic and optoelectronic devices. Therefore, we used density functional theory to investigate the structural and electronic properties of two BlueP-based heterostructures - BlueP/graphene (BlueP/G) and BlueP/graphene-like gallium nitride (BlueP/g-GaN). Our results showed that the semiconducting nature of BlueP and the Dirac cone of G are well preserved in the BlueP/G vdW heterostructure. Moreover, by applying a perpendicular electric field, it is possible to tune the position of the Dirac cone of G with respect to the band edge of BlueP, resulting in the ability to control the Schottky barrier height. For the BlueP/g-GaN vdW heterostructure, BlueP forms an interface with g-GaN with a type-II band alignment, which is a promising feature for unipolar electronic device applications. Furthermore, we discovered that both G and g-GaN can be used as an active layer for BlueP to facilitate charge injection and enhance the device performance.

  18. Electronic structure and optical properties of thorium monopnictides

    Indian Academy of Sciences (India)

    We have calculated the electronic density of states (DOS) and dielectric function for the ThX (X = P, As and Sb) using the linear muffin tin orbital method within atomic sphere approximation (LMTO–ASA) including the combined correction terms. The calculated electronic DOS of ThSb has been compared with the available ...

  19. Paper to Electronic Questionnaires: Effects on Structured Questionnaire Forms (United States)

    Trujillo, Anna C.


    With the use of computers, paper questionnaires are being replaced by electronic questionnaires. The formats of traditional paper questionnaires have been found to effect a subject's rating. Consequently, the transition from paper to electronic format can subtly change results. The research presented begins to determine how electronic questionnaire formats change subjective ratings. For formats where subjects used a flow chart to arrive at their rating, starting at the worst and middle ratings of the flow charts were the most accurate but subjects took slightly more time to arrive at their answers. Except for the electronic paper format, starting at the worst rating was the most preferred. The paper and electronic paper versions had the worst accuracy. Therefore, for flowchart type of questionnaires, flowcharts should start at the worst rating and work their way up to better ratings.

  20. Effect of the structure distortion on the high photocatalytic performance of C{sub 60}/g-C{sub 3}N{sub 4} composite

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaojuan; Li, Xinru; Li, Mengmeng; Ma, Xiangchao; Yu, Lin, E-mail:; Dai, Ying, E-mail:


    Highlights: • The adsorption of C{sub 60} can induce an irreversible structure distortion for g-C{sub 3}N{sub 4} from flat to wrinkle. • The structure distortion of g-C{sub 3}N{sub 4} plays a crucial role in enhancing photocatalytic performances. • Stability, optical absorption and band edge all have positive correlations with wrinkle degree for g-C{sub 3}N{sub 4} monolayers. - Abstract: C{sub 60}/g-C{sub 3}N{sub 4} composite was reported experimentally to be of high photocatalytic activity in degrading organics. To investigate the underlying mechanism of high photocatalytic performance, the structural and electronic properties of g-C{sub 3}N{sub 4} monolayers with adsorbing and removing fullerene C{sub 60} are studied by means of density functional theory calculations. After 25 possible configurations examination, it is found that C{sub 60} prefers to stay upon the “junction nitrogen” with the carbon atom of fullerene being nearest to monolayers. Correspondingly, a type-I band alignment appears. Our results further demonstrate that the adsorption of C{sub 60} can lead to an irreversible structure distortion for g-C{sub 3}N{sub 4} from flat to wrinkle, which plays a crucial role in improving photocatalytic performance other than the separation of carriers at interface due to the formation of type-II heterojunctions as previous report. Compared to flat one, the light absorption of wrinkled structure shows augmented, the valence band maximum shifts towards lower position along with a stronger photo-oxidation capability. Interestingly, the results indicate that the energy, light absorption and band edge all have a particular relationship with wrinkle degree. The work presented here can be helpful to understand the mechanism behind the better photocatalytic performance for C{sub 60} modified g-C{sub 3}N{sub 4}.

  1. Influence of electron correlation on the electronic and magnetic structures of nitric-oxide-adsorbed manganese phthalocyanine (United States)

    Li, Z. Y.; Jibran, M.; Sun, X.; Pratt, A.; Wang, B.; Yamauchi, Y.; Ding, Z. J.


    We investigate the influence of electron correlation on NO-adsorbed manganese phthalocyanine (MnPc). A generalized gradient approximation (GGA) calculation determines that the magnetic moment of the central Mn atom is quenched by the adsorption of NO. In contrast, the GGA+U method (U > 1.0 eV) and three hybrid functionals predict a high spin polarization of the Mn atom. Further inconsistencies between the GGA approach and the alternative methods have also been found for the geometric structure, the ordering of orbitals and orbital occupation. This study suggests that besides the band gap, electron correlation has a strong effect on geometric, electronic and magnetic properties.

  2. Electronic structure of RVO3 (R = La and Y): Effect of electron (U) and exchange (J) correlations (United States)

    Kumari, Spriha; Paul, Sanhita; Raj, Satyabrata


    We have studied the influence of electron correlation energy (U) and exchange correlation energy (J) on the electronic structure of RVO3 (R = La and Y) compounds using all-electron full-potential linearized augmented plane wave method within density functional theory. Our calculated electronic band structure shows metallic character with generalized gradient approximation (GGA) formalism though LaVO3 and YVO3 are both known to be insulators with a band gap of 1.1 eV and 1.2 eV, respectively. Our GGA+U approach has succeeded in describing the correct ground state yielding insulating band structures for both LaVO3 and YVO3. However, this insulating ground state is obtained by adjusting the parameter, U to reproduce the correct experimental band gap. To determine the optimal U value for the onsite coulomb potential, we have performed a series of GGA+U calculations by varying the Ueff (difference between U and J) parameter keeping J fixed. We have also varied the exchange parameter J, (though not as strong as that of U) keeping Ueff fixed to see its influence on the band gaps of LaVO3 and YVO3 and it has been shown that both the U and J have great impact on the electronic structure of these two compounds.

  3. Electron refrigeration in hybrid structures with spin-split superconductors (United States)

    Rouco, M.; Heikkilä, T. T.; Bergeret, F. S.


    Electron tunneling between superconductors and normal metals has been used for an efficient refrigeration of electrons in the latter. Such cooling is a nonlinear effect and usually requires a large voltage. Here we study the electron cooling in heterostructures based on superconductors with a spin-splitting field coupled to normal metals via spin-filtering barriers. The cooling power shows a linear term in the applied voltage. This improves the coefficient of performance of electron refrigeration in the normal metal by shifting its optimum cooling to lower voltage, and also allows for cooling the spin-split superconductor by reverting the sign of the voltage. We also show how tunnel coupling spin-split superconductors with regular ones allows for a highly efficient refrigeration of the latter.

  4. The finite difference method in electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fattebert, Jean -Luc [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)


    Since the development of quantum mechanics, we know the equations describing the behavior of atoms and electrons at the microscopic level. The Schroedinger equation is however too difficult to solve for more than a few particles because of the high dimensional space of the solution - 3N for N particles. So various simplified models have been developed. Furthermore, the first simplification usually introduced is the Born-Oppenhaimer approximation in which atomic nuclei are treated as classical particles surrounded by quantum electrons.

  5. Electronic Nose Odor Classification with Advanced Decision Tree Structures


    Guney, S.; Atasoy, A.; Burget, R.


    Electronic nose (e-nose) is an electronic device which can measure chemical compounds in air and consequently classify different odors. In this paper, an e-nose device consisting of 8 different gas sensors was designed and constructed. Using this device, 104 different experiments involving 11 different odor classes (moth, angelica root, rose, mint, polis, lemon, rotten egg, egg, garlic, grass, and acetone) were performed. The main contribution of this paper is the finding that using the chemi...

  6. Magnetic interactions and electronic structure of Ni–Mn–In

    Energy Technology Data Exchange (ETDEWEB)

    D' Souza, Sunil Wilfred [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452001, Madhya Pradesh (India); Chakrabarti, Aparna [Raja Ramanna Centre for Advanced Technology, Indore 452013, Madhya Pradesh (India); Barman, Sudipta Roy, E-mail: [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452001, Madhya Pradesh (India)


    Highlights: • The ground state of Ni{sub 2}Mn{sub 1.4}In{sub 0.6} is ferromagnetic. • The magnetic moments of Ni–Mn–In are in good agreement with the magnetization measurements. • Exchange coupling parameters exhibit a strong competition between ferromagnetic and antiferromagnetic configurations. • Jahn–Teller splitting of the Ni 3d e{sub g} states drives the martensite transformation. - Abstract: The electronic structure and magnetic properties of a magnetic shape memory alloy Ni–Mn–In have been studied using spin polarized fully relativistic Korringa–Kohn–Rostoker (SPRKKR) method. The total energy calculations with different starting magnetic spin configurations show that the ground state of Ni{sub 2}Mn{sub 1.4}In{sub 0.6} is ferromagnetic. The spin and orbital magnetic moments of Ni{sub 2}Mn{sub 1.4}In{sub 0.6} and Ni{sub 2}MnIn are in good agreement with the magnetization measurements. The exchange coupling parameters of the different sublattice interactions exhibit a strong competition between ferromagnetic and antiferromagnetic configurations, due to the substitution of excess Mn atoms at the In site in Ni{sub 2}Mn{sub 1.4}In{sub 0.6}. The Curie temperature of Ni{sub 2}MnIn, calculated under a mean field approximation, is found to be in relatively good agreement with the experimental values. While Ni{sub 2}MnIn does not undergo martensite transition, it is shown that a Jahn–Teller splitting of the Ni 3d e{sub g} states plays an important role in driving the martensite transformation in Ni{sub 2}Mn{sub 1.4}In{sub 0.6}. We find that both the calculated ultra-violet photoemission spectra and the inverse photoemission spectra are in good agreement with the existing experimental data.

  7. Peculiarities of electronic structure of silicon-on-insulator structures and their interaction with synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Vladimir A. Terekhov


    Full Text Available SOI (silicon-on-insulator structures with strained and unstrained silicon layers were studied by ultrasoft X-ray emission spectroscopy and X-ray absorption near edge structure spectroscopy with the use of synchrotron radiation techniques. Analysis of X-ray data has shown a noticeable transformation of the electron energy spectrum and local partial density of states distribution in valence and conduction bands in the strained silicon layer of the SOI structure. USXES Si L2,3 spectra analysis revealed a decrease of the distance between the L2v′ и L1v points in the valence band of the strained silicon layer as well as a shift of the first two maxima of the XANES first derivation spectra to the higher energies with respect to conduction band bottom Ec. At the same time the X-ray standing waves of synchrotron radiation (λ~12–20 nm are formed in the silicon-on-insulator structure with and without strains of the silicon layer. Moreover changing the synchrotron radiation grazing angle θ by 2° leads to a change of the electromagnetic field phase to the opposite.

  8. Structure determination of zeolites and ordered mesoporous materials by electron crystallography. (United States)

    Sun, Junliang; Zou, Xiaodong


    Structure determination of porous materials is important for understanding the materials properties and exploiting their applications. Compared to X-ray diffraction, electron crystallography has two unique advantages. Crystals that are too small to be studied by X-ray diffraction can be studied by electron crystallography. The structure factor phase information, which is lost in diffraction, can be obtained from high resolution transmission electron microscopy (HRTEM) images. Here we will present different techniques and applications of electron crystallography for structure determination of zeolites and ordered mesoporous materials, based on electron diffraction data and/or HRTEM images. Electron crystallography and X-ray diffraction are complementary in many aspects. Their combinations show great potentials for structure determination of complex porous materials.

  9. Electronic Structure and Optical Properties Of EuIn2P2

    KAUST Repository

    Singh, Nirpendra


    The electronic structures and, optical and magneto‐optical properties of a newly found Zintl compound EuIn2P2 have been investigated within the density‐functional theory using the highly precise full‐potential linear‐augmented‐plane‐wave method. Results of detailed investigation of the electronic structure and related properties are reported.

  10. Direct observations of the MOF (UiO-66) structure by transmission electron microscopy

    KAUST Repository

    Zhu, Liangkui


    As a demonstration of ab initio structure characterizations of nano metal organic framework (MOF) crystals by high resolution transmission electron microscopy (HRTEM) and electron diffraction tomography methods, a Zr-MOF (UiO-66) structure was determined and further confirmed by Rietveld refinements of powder X-ray diffraction. HRTEM gave direct imaging of the channels. © 2013 The Royal Society of Chemistry.

  11. Structural examination of lithium niobate ferroelectric crystals by combining scanning electron microscopy and atomic force microscopy (United States)

    Efremova, P. V.; Ped'ko, B. B.; Kuznecova, Yu. V.


    The structure of lithium niobate single crystals is studied by a complex technique that combines scanning electron microscopy and atomic force microscopy. By implementing the piezoresponse force method on an atomic force microscope, the domain structure of lithium niobate crystals, which was not revealed without electron beam irradiation, is visualized

  12. Connections between Concepts Revealed by the Electronic Structure of Carbon Monoxide (United States)

    Liu, Ying; Liu, Bihui; Liu, Yue; Drew, Michael G. B.


    Different models for the electronic structure of carbon monoxide are suggested in influential textbooks. Therefore, this electronic structure offers an interesting subject in teaching because it can be used as an example to relate seemingly conflicting concepts. Understanding the connections between ostensibly different methods and between…

  13. CTM4DOC : Electronic structure analysis from X-ray spectroscopy

    NARCIS (Netherlands)

    Delgado-Jaime, Mario Ulises; Zhang, Kaili; Vura-Weis, Josh; De Groot, Frank M F


    Two electronic structure descriptions, one based on orbitals and the other based on term symbols, have been implemented in a new Matlab-based program, CTM4DOC. The program includes a graphical user interface that allows the user to explore the dependence of details of electronic structure in

  14. Electronic structure and magnetic properties of selected lanthanide and actinide intermetallic Laves-phase alloys

    DEFF Research Database (Denmark)

    Eriksson, Olle; Johansson, Börje; Brooks, M. S. S.


    The electronic structure and magnetic properties of some yttrium and uranium Laves-phase pseudobinary alloys with 3d elements have been calculated. The calculations were done by simulating the electronic structure of the alloy by that of an ordered compound with the same stoichiometry. In general...

  15. Study of the electron irradiation effect on the structure of treatment systems biomaterials (United States)

    Yesyrev, O. V.; Kupchishin, A. I.; Abdukhairova, A. T.; Nauryzbayev, M. K.; Khodarina, N. N.; Cherednichenko, V. C.


    Experimental studies on the effects of pollution and electron irradiation on the structure of a number of treatment systems biomaterials of Sorbulak lake-storage were carried out. It was found that contamination with heavy metal and electron irradiation, respectively, affect the structure of biomaterials.

  16. Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)

    Energy Technology Data Exchange (ETDEWEB)

    Amudhavalli, A.; Rajeswarapalanichamy, R., E-mail: [PG and Research Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)


    Ab initio calculations are performed to investigate the structural stability, electronic structure, mechanical properties and optical properties of half Heusler alloys (LiBeAs and LiBeSb) for three different phases of zinc blende crystal structure. Among the considered phases, α- phase is found to be the most stable phase for these alloys at normal pressure. A pressure induced structural phase transition from α-phase to β- phase is observed for LiBeAs. The electronic structure reveals that these alloys are semiconductors. The optical properties confirm that these alloys are semiconductor in nature.

  17. The existence of the fine electronic structure in LaCoO3


    Ropka, Z.; Radwanski, R. J.


    We argue that in LaCoO3 exists the fine electronic structure associated with the atomic-like states of the Co3+ ions and caused by the crystal-field and intra-atomic spin-orbit interactions. This low-energy fine electronic structure has to be taken into account for any meaningful analysis of electronic and magnetic properties of LaCoO3.

  18. High-energy photoemission spectroscopy for investigating bulk electronic structures of strongly correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Sekiyama, Akira, E-mail: [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531, Osaka (Japan); SPring-8/RIKEN, Sayo 679-5148, Hyogo (Japan)


    Progress of high-energy photoemission spectroscopy for investigating the bulk electronic structures of strongly correlated electron systems is reviewed. High-resolution soft X-ray photoemission has opened the door for revealing the bulk strongly correlated spectral functions overcoming the surface contributions. More bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES) enables us to study the electronic structure with negligible surface contribution. The recent development of the polarization-dependent HAXPES is also described in this short review.

  19. Chemical and Structural Stability of Lithium-Ion Battery Electrode Materials under Electron Beam


    Feng Lin; Isaac M. Markus; Doeff, Marca M.; Xin, Huolin L.


    The investigation of chemical and structural dynamics in battery materials is essential to elucidation of structure-property relationships for rational design of advanced battery materials. Spatially resolved techniques, such as scanning/transmission electron microscopy (S/TEM), are widely applied to address this challenge. However, battery materials are susceptible to electron beam damage, complicating the data interpretation. In this study, we demonstrate that, under electron beam irradiati...

  20. "Low-momentum electrons'' and the electronic structure of small molecules

    DEFF Research Database (Denmark)

    Schmider, Hartmut


    pairs'' in molecules. The distribution eta((r) over right arrow;0) tends to focus on the inter-nuclear regions in position space. The Laplacian del(r)(2) eta((r) over right arrow;0), of the function may be used to enhance its diffuse features. The argument is made that the momentum-space Hessian......The electronic Husimi distribution eta((r) over right arrow,(p) over right arrow) is a ''fuzzy'' density in phase space. Sections through this function with a zero momentum variable ((p) over right arrow=0), are shown to be indicative of the spatial locations of chemical bonds and ''free electron...... of the Husimi function at the momentum-origin ((p) over right arrow=0), includes information about the ''flexibility'' of the electrons and the anisotropy of the latter. The diagonalization of this tensor supplies a pictorial map of preferred directions of electrons in the low-momentum, i.e., ''valence'' region...

  1. Electron beam melting of advanced materials and structures (United States)

    Mahale, Tushar Ramkrishna

    Layered manufacturing has for long been used for the fabrication of non-functional parts using polymer-based processes. Developments in laser beam and electron beam welding technologies and their adoption to layered manufacturing has made it possible to fabricate high-density functional parts in metal irrespective of the level of complexity. The Electron Beam Melting (EBM) process by Arcam AB is one such layered manufacturing process that utilizes a focused electron beam to process metal powder, layer by layer, in a vacuum environment. Research conducted as part of this body of work looks into the development of both bulk materials in the form of metal alloys and ceramic metal-matrix composites as well as the development of tunable mechanical & thermal metamaterials. Simulation models to approximate electron beam melting were suggested using commercial finite element analysis packages. A framework was developed based on the finite difference method to simulate layered manufacturing using Arcam AB's electron beam melting process. The outputs from the simulation data could be used to better understand the local melting, grain evolution, composition and internal stresses within freeform-fabricated metal parts.

  2. Quantum mechanical computation of structural, electronic, and thermoelectric properties of AgSbSe2

    Directory of Open Access Journals (Sweden)

    M Salimi


    Full Text Available In this work, density functional calculations and Boltzmann semiclassical theory of transport are used to investigate structural, electronic, and thermoelectric properties of AgSbSe2 crystal. According to the published experimental measurements, five more likely structures of this compound are considered and their structural and electronic properties are calculated and compared together. Then, thermoelectric properties (electrical conductivity, electronic contribution to the thermal conductivity, power factor, and Seebeck coefficient of three more stable structures are investigated in the constant relaxation time approximation. Finally, the calculated temperature dependence of Seebeck coefficient is compared with the corresponding experimental measurements of others.

  3. Organic structures design applications in optical and electronic devices

    CERN Document Server

    Chow, Tahsin J


    ""Presenting an overview of the syntheses and properties of organic molecules and their applications in optical and electronic devices, this book covers aspects concerning theoretical modeling for electron transfer, solution-processed micro- and nanomaterials, donor-acceptor cyclophanes, molecular motors, organogels, polyazaacenes, fluorogenic sensors based on calix[4]arenes, and organic light-emitting diodes. The publication of this book is timely because these topics have become very popular nowadays. The book is definitely an excellent reference for scientists working in these a

  4. Electronic Band Structure of BaCo_{2}As_{2}: A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations

    Directory of Open Access Journals (Sweden)

    N. Xu


    Full Text Available We report an investigation with angle-resolved photoemission spectroscopy of the Fermi surface and electronic band structure of BaCo_{2}As_{2}. Although its quasinesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo_{2}As_{2} system can be used as an approximation to the bare unoccupied band structure of the related BaFe_{2-x}Co_{x}As_{2} and Ba_{1-x}K_{x}Fe_{2}As_{2} compounds. However, our experimental results, in agreement with dynamical-mean-field-theory calculations, indicate that electronic correlations are much less important in BaCo_{2}As_{2} than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3d shell in the presence of significant Hund’s exchange coupling.

  5. Influence of metallic surface states on electron affinity of epitaxial AlN films

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Monu; Krishna, Shibin; Aggarwal, Neha [Advanced Materials and Devices Division, CSIR-National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Gupta, Govind, E-mail: [Advanced Materials and Devices Division, CSIR-National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India)


    The present article investigates surface metallic states induced alteration in the electron affinity of epitaxial AlN films. AlN films grown by plasma-assisted molecular beam epitaxy system with (30% and 16%) and without metallic aluminium on the surface were probed via photoemission spectroscopic measurements. An in-depth analysis exploring the influence of metallic aluminium and native oxide on the electronic structure of the films is performed. It was observed that the metallic states pinned the Fermi Level (FL) near valence band edge and lead to the reduction of electron affinity (EA). These metallic states initiated charge transfer and induced changes in surface and interface dipoles strength. Therefore, the EA of the films varied between 0.6–1.0 eV due to the variation in contribution of metallic states and native oxide. However, the surface barrier height (SBH) increased (4.2–3.5 eV) adversely due to the availability of donor-like surface states in metallic aluminium rich films.

  6. Electronic structure and magnetism of Sr{sub 2}RuO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Ropka, Z.; Radwanski, R.J.; Baran, A.J


    We present the calculated low-energy electronic structure, in the meV energy scale, of Sr{sub 2}RuO{sub 4} that is associated with the single-ion states of the Ru{sup 4+} ion. For description of the d electrons of the Ru{sup 4+} ion we take into account the orbital degrees of freedom, the spin-orbit coupling, and the extremely strong d-d electron correlations. These strong correlations lead to the formation of the highly correlated atomic-like 4d{sup 4} electron system. The derived electronic structure is different from that discussed at present in literature. We take recent Raman experimental data as experimental evidence for the existence of the discrete electronic structure.

  7. Atomic and Electronic Structure of Polar Oxide Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gajdardziska-Josifovska, Marija [University of Wisconsin Milwaukee


    In this project we developed fundamental understanding of atomic and electronic mechanisms for stabilization of polar oxide interfaces. An integrated experimental and theoretical methodology was used to develop knowledge on this important new class of ionic materials with limited dimensionality, with implications for multiple branches of the basic and applied energy sciences.

  8. Electronic structure and lattice relaxations in quantum confined Pb films

    NARCIS (Netherlands)

    Mans, A.


    Epitaxial films that are only several atoms layers thick exhibit interesting properties associated with quantum confinement. The electrons form standing waves, just like a violin string, clamped at both ends. In ultrathin lead films, this so-called `quantum size effect' (QSE) alters the physical

  9. Thermodynamic, kinetic and electronic structure aspects of a charge ...

    Indian Academy of Sciences (India)

    Our recent work on charge transfer in the electronically push-pull dimethylaminoazobenzene-fullerene C60 donor-bridge-acceptor dyad through orbital picture revealed charge displacement from the n(N=N) (non-bonding) and (N=N) type orbitals centred on the donor part to the purely fullerene centred LUMOs and ...

  10. Electronic Structure of Complex Materials: from First-principles study ...

    Indian Academy of Sciences (India)

    MOTIVATION. • Novel materials are key to new technologies. • Modeling is playing an ever increasing role in the search for new materials. • The chemistry controls the physical properties (e.g. electrical, magnetic, and optical properties) of materials. At the root of all are the Electrons! . – p.3/25 ...

  11. DFT study on structure, electronic properties, and reactivity of cis ...

    Indian Academy of Sciences (India)

    DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential, and electrophilicity) are calculated for the isomers and used to predict their relative stability and reactivity. The chemical reactivity indices are found to be related to the bond angle defined by the cis carbonyls and the ...

  12. Page 1 Electronic structure calculation of Cumn alloy 187 chosen ...

    Indian Academy of Sciences (India)

    Schwartz (1976). Since neutral atoms were put together to form the cluster, a net charge of zero electron was promoted to the Watson sphere. The atomic value of radius of Cu was assigned as its muffin-tin radius. The radius of Mn was obtained by subtracting the Cu radius from Cu-Mn bond length, so that the muffin-tin ...

  13. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB2 compounds. Polarized spin and spin–orbit coupling are included in calculations within ...

  14. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    -d) and zirco- nium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are ...

  15. Electronic structure analysis and vertical ionization energies of ...

    Indian Academy of Sciences (India)


    Abstract. Results from different decouplings of the electron propagator theory using MP2/6-311g (2df,. 2p) and MP2/6-311++g (2df, 2p) optimized geometries have been performed to investigate first eight ver- tical ionization energies and the corresponding Dyson orbitals. The results computed are in good agree- ment with ...

  16. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)


    Nov 12, 2014 ... cut into rectangular slices, namely, graphene nanorib- bons (GNRs), depending on crystallographic orienta- tion of cutting edge of the nanoribbons they can become one-dimensional (1D) semiconductors. Graphene and nanoribbons due to its unique and unusual electronic properties1–8 opens up new ...

  17. Electronic structure analysis and vertical ionization energies of ...

    Indian Academy of Sciences (India)

    Detailed examination of the -orbital density distribution of Dyson orbitals provides clarity in PES assignments and new insights about the topology of ring and ethynyl - electron density distribution which may be tapped for improved nonlinear optical/electrochemical response from the thiophenic conjugated polymers ...

  18. Electronic and structural investigation of buckled antimonene using ...

    Indian Academy of Sciences (India)

    Md Shahzad Khan


    Jun 20, 2017 ... 2Centre for Nanotechnology, Central University of Jharkhand, Ranchi 835 205, India. ∗. Corresponding author. E-mail: Published ... Phonon dispersion along the high symmetry point of the Brillouin zone does not signify any soft mode. Electronic indirect band gap of 1.61 eV is ...

  19. Effect of hydrostatic pressure on the structural, elastic and electronic ...

    Indian Academy of Sciences (India)

    In this paper we present the results obtained from first-principles calculations of the effect of hydrostatic pressure on the strucural, elastic and electronic properties of (B3) boron phosphide, using the pseudopotential plane-wave method (PP-PW) based on density functional theory within the Teter and Pade ...

  20. Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Pooja, E-mail:; Sharma, Munish; Ahluwalia, P. K. [Physics Department, Himachal Pradesh University, Shimla, Himachal Pradesh, India 171005 (India); Kumar, Ashok [Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India, 151001 (India)


    We present electronic properties of atomic layer of Au, Au{sub 2}-N, Au{sub 2}-O and Au{sub 2}-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be higher than the pristine Au monolayer. Au monolayer is metallic in nature with quantum ballistic conductance calculated as 4G{sub 0}. Similarly, Au{sub 2}-N and Au{sub 2}-F monolayers show 4G{sub 0} and 2G{sub 0} quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au{sub 2}-O monolayer. Most interestingly, half metalicity has been predicted for Au{sub 2}-N and Au{sub 2}-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics.

  1. Low-rank factorization of electron integral tensors and its application in electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo; Kowalski, Karol


    In this letter, we introduce the reverse Cuthill-McKee (RCM) algorithm, which is often used for the bandwidth reduction of sparse tensors, to transform the two-electron integral tensors to their block diagonal forms. By further applying the pivoted Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates the low-rank factorization of the high-dimensional tensor contractions that are usually encountered in post-Hartree-Fock calculations. In this letter, we discuss the second-order Møller-Plesset (MP2) method and linear coupled- cluster model with doubles (L-CCD) as two simple examples to demonstrate the efficiency of the RCM-CD technique in representing two-electron integrals in a compact form.

  2. Photon-Electron Interactions in Dirac Quantum Materials

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Xiaodong [Univ. of Washington, Seattle, WA (United States). Dept. of Material Science and Engineering


    The objective of this proposal was to explore the fundamental light-matter interactions in a new class of Dirac quantum materials, atomically thin transition metal dichalcogenides (TMDs). Monolayer TMDs are newly discovered two-dimensional semiconductors with direct bandgap. Due to their hexagonal lattice structure, the band edge localizes at corner of Brillouin zone, i.e. “Dirac valleys”. This gives the corresponding electron states a “valley index” (or pseudospin) in addition to the real spin. Remarkably, the valley pseudospins have circularly polarized optical selection rules, providing the first solid state system for dynamic control of the valley degree of freedom. During this award, we have developed a suite of advanced nano-optical spectroscopy tools in the investigation and manipulation of charge, spin, and valley degrees of freedom in monolayer semiconductors. Emerging physical phenomena, such as quantum coherence between valley pseudospins, have been demonstrated for the first time in solids. In addition to monolayers, we have developed a framework in engineering, formulating, and understanding valley pseudospin physics in 2D heterostructures formed by different monolayer semiconductors. We demonstrated long-lived valley-polarized interlayer excitons with valley-dependent many-body interaction effects. These works push the research frontier in understanding the light-matter interactions in atomically-thin quantum materials for protentional transformative energy technologies.

  3. First principles investigations of electronic structure and transport properties of graphitic structures and single molecular junctions (United States)

    Owens, Jonathan R.

    In this work, we first present two powerful methods for understanding the electronic, structural, conducting, and energetic properties of nano-materials: density functional theory (DFT) and quantum transport. The basics of the theory and background of both methods are discussed thoroughly. After establishing a firm foundation, we turn our attention to using these tools to solve practical problems, often in collaboration with experimental colleagues. The first two projects pertain to nitrogen doping in graphene nanoribbons (GNRs). We study nitrogen doping in two different schema: concentration-based (N_x-doped) and structural based (N_2. {AA}-doped). Concentration based doping is explored in the context of experimental measurements of IV curves on GNRs with differing dopant concentrations. These results show a shift towards semi-conducting behavior with an increase in dopant concentration. We combine first principles calculations (DFT) and transport calculations in the Landauer formalism to compute the density-of-states (DOS) and transport curves for various dopant concentrations (0.46%, 1.39%, 1.89%, and 2.31%), which corroborate the experimental observations. The N_2. {AA}-doped GNR study was inspired by experimental observation of an atomically precise nitrogen doping scheme in bulk graphene. Experimental STM images, combined with simulated STM images, revealed that the majority (80%) of doping sites consist of nitrogen atoms on neighboring sites of the same sublattice (A) in graphene, hence N_2. {AA} doping. We examine this doping scheme applied to zigzag and armchair GNRs under different orientations of the dopants. We present spin-resolved charge densities, energetics, transport, DOS, and simulated STM images for all four systems studied. Our results show the possibility of spin-filtered devices and the STM images provide an aid in helping experimentalist identify the dopant patterns, if these GNRs are fabricated. We next venture to explain different observed

  4. Geometry, mechanics, and electronics of singular structures and wrinkles in graphene. (United States)

    Pereira, Vitor M; Castro Neto, A H; Liang, H Y; Mahadevan, L


    As the thinnest atomic membrane, graphene presents an opportunity to combine geometry, elasticity, and electronics at the limits of their validity. We describe the transport and electronic structure in the neighborhood of conical singularities, the elementary excitations of the ubiquitous wrinkled and crumpled graphene. We use a combination of atomistic mechanical simulations, analytical geometry, and transport calculations in curved graphene, and exact diagonalization of the electronic spectrum to calculate the effects of geometry on electronic structure, transport, and mobility in suspended samples, and how the geometry-generated pseudomagnetic and pseudoelectric fields might disrupt Landau quantization.

  5. Electronic and magnetic structure of LaSr-2×4 manganese oxide molecular sieve nanowires. (United States)

    Gazquez, Jaume; Carretero-Genevrier, Adrián; Gich, Martí; Mestres, Narcís; Varela, María


    In this study we combine scanning transmission electron microscopy, electron energy loss spectroscopy and electron magnetic circular dichroism to get new insights into the electronic and magnetic structure of LaSr-2×4 manganese oxide molecular sieve nanowires integrated on a silicon substrate. These nanowires exhibit ferromagnetism with strongly enhanced Curie temperature (T c >500 K), and we show that the new crystallographic structure of these LaSr-2×4 nanowires involves spin orbital coupling and a mixed-valence Mn3+/Mn4+, which is a must for ferromagnetic ordering to appear, in line with the standard double exchange explanation.

  6. Ultrafast structural and electronic dynamics of the metallic phase in a layered manganite

    Directory of Open Access Journals (Sweden)

    L. Piazza


    Full Text Available The transition between different states in manganites can be driven by various external stimuli. Controlling these transitions with light opens the possibility to investigate the microscopic path through which they evolve. We performed femtosecond (fs transmission electron microscopy on a bi-layered manganite to study its response to ultrafast photoexcitation. We show that a photoinduced temperature jump launches a pressure wave that provokes coherent oscillations of the lattice parameters, detected via ultrafast electron diffraction. Their impact on the electronic structure are monitored via ultrafast electron energy loss spectroscopy, revealing the dynamics of the different orbitals in response to specific structural distortions.

  7. The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction (United States)

    Gove, S. K.; Gropen, O.; Fægri, K.; Haaland, A.; Martinsen, K.-G.; Strand, T. G.; Volden, H. V.; Swang, O.


    The molecular structure of NbCl 5 was determined experimentally by gas electron diffraction and computationally by structure optimisation of D 3h models. The bond distances obtained by ab initio calculations with very large basis sets, relativistic effects included through the one-electron Douglas-Kroll method and all electrons correlated at the MP2 level and by gas electron diffraction are: (calc/exp) Nb-Cl ax=230.7/230.6(5) pm and Nb-Cl eq=227.0/227.5(4) pm.

  8. High-speed evaluation of track-structure Monte Carlo electron transport simulations (United States)

    Pasciak, A. S.; Ford, J. R.


    There are many instances where Monte Carlo simulation using the track-structure method for electron transport is necessary for the accurate analytical computation and estimation of dose and other tally data. Because of the large electron interaction cross-sections and highly anisotropic scattering behavior, the track-structure method requires an enormous amount of computation time. For microdosimetry, radiation biology and other applications involving small site and tally sizes, low electron energies or high-Z/low-Z material interfaces where the track-structure method is preferred, a computational device called a field-programmable gate array (FPGA) is capable of executing track-structure Monte Carlo electron-transport simulations as fast as or faster than a standard computer can complete an identical simulation using the condensed history (CH) technique. In this paper, data from FPGA-based track-structure electron-transport computations are presented for five test cases, from simple slab-style geometries to radiation biology applications involving electrons incident on endosteal bone surface cells. For the most complex test case presented, an FPGA is capable of evaluating track-structure electron-transport problems more than 500 times faster than a standard computer can perform the same track-structure simulation and with comparable accuracy.

  9. High-speed evaluation of track-structure Monte Carlo electron transport simulations. (United States)

    Pasciak, A S; Ford, J R


    There are many instances where Monte Carlo simulation using the track-structure method for electron transport is necessary for the accurate analytical computation and estimation of dose and other tally data. Because of the large electron interaction cross-sections and highly anisotropic scattering behavior, the track-structure method requires an enormous amount of computation time. For microdosimetry, radiation biology and other applications involving small site and tally sizes, low electron energies or high-Z/low-Z material interfaces where the track-structure method is preferred, a computational device called a field-programmable gate array (FPGA) is capable of executing track-structure Monte Carlo electron-transport simulations as fast as or faster than a standard computer can complete an identical simulation using the condensed history (CH) technique. In this paper, data from FPGA-based track-structure electron-transport computations are presented for five test cases, from simple slab-style geometries to radiation biology applications involving electrons incident on endosteal bone surface cells. For the most complex test case presented, an FPGA is capable of evaluating track-structure electron-transport problems more than 500 times faster than a standard computer can perform the same track-structure simulation and with comparable accuracy.

  10. Electronic structure, transport, and collective effects in molecular layered systems

    Directory of Open Access Journals (Sweden)

    Torsten Hahn


    Full Text Available The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc and a flourinated copper phthalocyanine–manganese phthalocyanine (F16CoPc/MnPc heterostructure, are investigated by means of density functional theory (DFT and the non-equilibrium Green’s function (NEGF approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.

  11. Electronic Nose Odor Classification with Advanced Decision Tree Structures

    Directory of Open Access Journals (Sweden)

    S. Guney


    Full Text Available Electronic nose (e-nose is an electronic device which can measure chemical compounds in air and consequently classify different odors. In this paper, an e-nose device consisting of 8 different gas sensors was designed and constructed. Using this device, 104 different experiments involving 11 different odor classes (moth, angelica root, rose, mint, polis, lemon, rotten egg, egg, garlic, grass, and acetone were performed. The main contribution of this paper is the finding that using the chemical domain knowledge it is possible to train an accurate odor classification system. The domain knowledge about chemical compounds is represented by a decision tree whose nodes are composed of classifiers such as Support Vector Machines and k-Nearest Neighbor. The overall accuracy achieved with the proposed algorithm and the constructed e-nose device was 97.18 %. Training and testing data sets used in this paper are published online.

  12. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure. (United States)

    Hoy, Erik P; Mazziotti, David A


    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  13. Electronic structure and optical properties of thorium monopnictides

    Indian Academy of Sciences (India)


    ASA) including the combined correction terms. The calculated electronic DOS of ThSb has been compared with the available experimental data and we find a good agreement. The calculated optical conductivity for. ThP and ThAs is increasing monotonically, while for ThSb a sharp peak has been found at 6⋅⋅5 eV. Unfortu ...

  14. Electron paramagnetic resonance parameters and local structure for ...

    Indian Academy of Sciences (India)

    The electron paramagnetic resonance parameters, zero-field splittings (ZFSs) b 2 0 , b 4 0 , b 4 4 , b 6 0 , b 6 4 and the factors for Gd3+ on the tetragonal Y3+ site in KY3F10 are theoretically studied from the superposition model for the ZFSs and the approximation formula for the factor containing the admixture of the ...

  15. Two-Dimensional Electronic Spectroscopies for Probing Electronic Structure and Charge Transfer: Applications to Photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Ogilvie, Jennifer P. [Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics


    Photosystem II (PSII) is the only known natural enzyme that uses solar energy to split water, making the elucidation of its design principles critical for our fundamental understanding of photosynthesis and for our ability to mimic PSII’s remarkable properties. This report discusses progress towards addressing key open questions about the PSII RC. It describes new spectroscopic methods that were developed to answer these questions, and summarizes the outcomes of applying these methods to study the PSII RC. Using 2D electronic spectroscopy and 2D electronic Stark spectroscopy, models for the PSII RC were tested and refined. Work is ongoing to use the collected data to elucidate the charge separation mechanism in the PSII RC. Coherent dynamics were also observed in the PSII RC for the first time. Through extensive characterization and modeling we have assigned these coherences as vibronic in nature, and believe that they reflect resonances between key vibrational pigment modes and electronic energy gaps that may facilitate charge separation. Work is ongoing to definitively test the functional relevance of electronic-vibrational resonances.

  16. Electron avalanche structure determined by random walk theory (United States)

    Englert, G. W.


    A self-consistent avalanche solution which accounts for collective long range Coulomb interactions as well as short range elastic and inelastic collisions between electrons and background atoms is made possible by a random walk technique. Results show that the electric field patterns in the early formation stages of avalanches in helium are close to those obtained from theory based on constant transport coefficients. Regions of maximum and minimum induced electrostatic potential phi are located on the axis of symmetry and within the volume covered by the electron swarm. As formation time continues, however, the region of minimum phi moves to slightly higher radii and the electric field between the extrema becomes somewhat erratic. In the intermediate formation periods the avalanche growth is slightly retarded by the high concentration of ions in the tail which oppose the external electric field. Eventually the formation of ions and electrons in the localized regions of high field strength more than offset this effect causing a very abrupt increase in avalanche growth.

  17. Antwerp Advanced Study Institute on Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter

    CERN Document Server

    Camp, Piet


    The 1984 Advanced Study Institute on "Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter" took place at the Corsendonk Conference Center, close to the City of Antwerpen, from July 16 till 27, 1984. This NATO Advanced Study Institute was motivated by the research in my Institute, where, in 1971, a project was started on "ab-initio" phonon calculations in Silicon. I~ is my pleasure to thank several instances and people who made this ASI possible. First of all, the sponsor of the Institute, the NATO Scientific Committee. Next, the co-sponsors: Agfa-Gevaert, Bell Telephone Mfg. Co. N.V., C & A, Esso Belgium·, CDC Belgium, Janssens Pharmaceutica, Kredietbank and the Scientific Office of the U.S. Army. Special thanks are due to Dr. P. Van Camp and Drs. H. Nachtegaele, who, over several months, prepared the practical aspects of the ASI with the secretarial help of Mrs. R.-M. Vandekerkhof. I also like to. thank Mrs. M. Cuyvers who prepared and organized the subject and material ...

  18. Structure study of the tri-continuous mesoporous silica IBN-9 by electron crystallography

    KAUST Repository

    Zhang, Daliang


    High resolution electron microscopy (HRTEM) has unique advantages for structural determination of nano-sized porous materials compared to X-ray diffraction, because it provides the important structure factor phase information which is lost in diffraction. Here we demonstrate the structure determination of the first tri-continuous mesoporous silica IBN-9 by electron crystallography. IBN-9 has a hexagonal unit cell with the space group P6 3/mcm and a = 88.4 , c = 84.3 . HRTEM images taken along three main directions, [0 0 1], [11̄0] and [1 0 0] were combined to reconstruct the 3D electrostatic potential map, from which the tri-continuous pore structure of IBN-9 was discovered. The different steps of structure determination of unknown mesoporous structures by electron crystallography are described in details. Similar procedures can also be applied for structure determination of other porous and nonporous crystalline materials. © 2011 Elsevier Inc. All rights reserved.

  19. Effects of electronic structure on ion stopping cross section in solids

    Energy Technology Data Exchange (ETDEWEB)

    Grygoriev, V.G.; Neshov, F.G.; Puzanov, A.A.; Urmanov, A.R. (Ural' skij Politekhnicheskij Inst., Sverdlovsk (USSR))


    A model for the proton stopping cross section in solids is suggested, which treats stopping in collisions with electrons of different electronic structure subsystems as independent processes. A number of effects due to the influence of the electronic structure on energy losses of protons moving randomly are described. Good agreement between theoretical results and experimental data is obtained. A 'fine structure' for the maximum of the stopping cross section energy dependence is predicted. The reasons for the difference in stopping cross sections between protons moving randomly in diamond and graphite are discussed.

  20. Chemical and structural stability of lithium-ion battery electrode materials under electron beam. (United States)

    Lin, Feng; Markus, Isaac M; Doeff, Marca M; Xin, Huolin L


    The investigation of chemical and structural dynamics in battery materials is essential to elucidation of structure-property relationships for rational design of advanced battery materials. Spatially resolved techniques, such as scanning/transmission electron microscopy (S/TEM), are widely applied to address this challenge. However, battery materials are susceptible to electron beam damage, complicating the data interpretation. In this study, we demonstrate that, under electron beam irradiation, the surface and bulk of battery materials undergo chemical and structural evolution equivalent to that observed during charge-discharge cycling. In a lithiated NiO nanosheet, a Li2CO3-containing surface reaction layer (SRL) was gradually decomposed during electron energy loss spectroscopy (EELS) acquisition. For cycled LiNi(0.4)Mn(0.4)Co(0.18)Ti(0.02)O2 particles, repeated electron beam irradiation induced a phase transition from an layered structure to an rock-salt structure, which is attributed to the stoichiometric lithium and oxygen removal from 3a and 6c sites, respectively. Nevertheless, it is still feasible to preserve pristine chemical environments by minimizing electron beam damage, for example, using fast electron imaging and spectroscopy. Finally, the present study provides examples of electron beam damage on lithium-ion battery materials and suggests that special attention is necessary to prevent misinterpretation of experimental results.

  1. Electronic Structure of Low-Dimensional Carbon Π-Systems

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Boukahil, Idris; Qiao, Ruimin


    X-ray absorption spectroscopy (XAS) is combined with density functional theory (DFT) to determine the orbitals of one- and two-dimensional carbon Π-systems (lycopene, beta-carotene, retinal, retinol, retinoic acid, coronene, triphenylene). Considerable fine structure is observed for the transitio......-bonded carbon structures with low-dimensional character, such as those used in molecular complexes for solar cells, confined graphene structures, and molecular wires.......X-ray absorption spectroscopy (XAS) is combined with density functional theory (DFT) to determine the orbitals of one- and two-dimensional carbon Π-systems (lycopene, beta-carotene, retinal, retinol, retinoic acid, coronene, triphenylene). Considerable fine structure is observed for the transition...

  2. Structural dynamics of gas-phase molybdenum nanoclusters : A transmission electron microscopy study

    NARCIS (Netherlands)

    Vystavel, T; Koch, SA; Palasantzas, G; De Hosson, JTM


    In this paper we study structural aspects of molybdenum clusters by transmission electron microscopy. The deposited clusters with sizes 4 nm or larger show a body-centered crystal (bcc) structure. The clusters are self-assembled from smaller structural units and form cuboids with a typical size of 4

  3. Electronic structures of GaAs/AlxGa1-xAs quantum double rings

    Directory of Open Access Journals (Sweden)

    Li Shu-Shen


    Full Text Available AbstractIn the framework of effective mass envelope function theory, the electronic structures of GaAs/AlxGa1-xAs quantum double rings (QDRs are studied. Our model can be used to calculate the electronic structures of quantum wells, wires, dots, and the single ring. In calculations, the effects due to the different effective masses of electrons and holes in GaAs and AlxGa1-xAs and the valence band mixing are considered. The energy levels of electrons and holes are calculated for different shapes of QDRs. The calculated results are useful in designing and fabricating the interrelated photoelectric devices. The single electron states presented here are useful for the study of the electron correlations and the effects of magnetic fields in QDRs.

  4. Electronic structure of stressed CrSi{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Krivosheeva, A.V.; Shaposhnikov, V.L.; Borisenko, V.E


    We present electronic properties of CrSi{sub 2} under isotropic and anisotropic stress. Theoretical calculations were performed using the full-potential linearized-augmented-plane-wave method. The isotropic stress of the crystal leads to an almost linear variation of the direct and indirect transitions as a function of the lattice parameter, whereas anisotropic deformations result in more complicated dependencies. Uniaxial stretching of the lattice up to 106% converts chromium disilicide into a direct-gap semiconductor with a fundamental gap of about 0.3 eV. The compression of the lattice up to 94% changes the symmetry of the transitions.

  5. Electromagnetic solitary structures in dense electron-positron-ion magnetoplasmas

    Energy Technology Data Exchange (ETDEWEB)

    Masood, W; Hussain, S; Rizvi, H; Mushtaq, A [TPPD, PINSTECH, PO Nilore, Islamabad (Pakistan); Ayub, M, E-mail: [Government College University (GCU), Lahore (Pakistan)


    The linear and nonlinear propagation characteristics of low-frequency obliquely propagating magnetoacoustic waves in dense electron-positron-ion magnetoplasmas are studied in this paper by using the quantum magnetohydrodynamic (QMHD) model. A quantum Kadomtsev-Petviashvili (KP) equation is derived by using the reductive perturbation technique. The dependence of the fast and slow magnetoacoustic solitary waves on the positron concentration, the obliqueness parameter {theta} and the magnetic field is also investigated. The present investigation may have relevance to dense astrophysical environments where the quantum effects are expected to dominate.

  6. Electron Microscopy Studies on Structure-property Relationships of Nanoparticulate Transparent Electrodes for Printed Electronics


    Spallek, Stefanie


    The fast and complex developments in the field of optoelectronics especially concerning renewable energies and mobile devices result in extraordinary requirements for transparent electrode materials. Since the devices have to be cheap along with their excellent performance, new categories of substrates as well as functional layers are requested. Polymers as substrates can lead to low price flexible electronics, but require low process temperatures as well as flexible functional layers. Exempl...

  7. Cholesky decomposition of the two-electron integral matrix in electronic structure calculations. (United States)

    Røeggen, I; Johansen, Tor


    A standard Cholesky decomposition of the two-electron integral matrix leads to integral tables which have a huge number of very small elements. By neglecting these small elements, it is demonstrated that the recursive part of the Cholesky algorithm is no longer a bottleneck in the procedure. It is shown that a very efficient algorithm can be constructed when family type basis sets are adopted. For subsequent calculations, it is argued that two-electron integrals represented by Cholesky integral tables have the same potential for simplifications as density fitting. Compared to density fitting, a Cholesky decomposition of the two-electron matrix is not subjected to the problem of defining an auxiliary basis for obtaining a fixed accuracy in a calculation since the accuracy simply derives from the choice of a threshold for the decomposition procedure. A particularly robust algorithm for solving the restricted Hartree-Fock (RHF) equations can be speeded up if one has access to an ordered set of integral tables. In a test calculation on a linear chain of beryllium atoms, the advocated RHF algorithm nicely converged, but where the standard direct inversion in iterative space method converged very slowly to an excited state.

  8. Ground state, electronic structure and magnetism of LaMnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Radwanski, R.J. E-mail:; Ropka, Z


    We argue that in LaMnO{sub 3} there exists a low-energy electronic structure originating from the atomic-like states of the strongly correlated 3d{sup 4} electronic system occurring in the Mn{sup 3+} ion. Our studies indicate that the intra-atomic spin-orbit coupling and the orbital magnetism are indispensable for the physically adequate description of electronic and magnetic properties of LaMnO{sub 3}.

  9. Structure of the electron momentum density of atomic systems

    Energy Technology Data Exchange (ETDEWEB)

    Romera, E.; Dehesa, J.S. [Granada Univ. (Spain). Dept. de Fisica Moderna; Koga, T. [Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050 (Japan)


    The present paper addresses the controversial problem on the nonmonotonic behavior of the spherically-averaged momentum density {gamma}(p) observed previously for some ground-state atoms based on the Roothaan-Hartree-Fock (RHF) wave functions of Clementi and Roetti. Highly accurate RHF wave functions of Koga et al. are used to study the existence of extrema in the momentum density {gamma}(p) of all the neutral atoms from hydrogen to xenon. Three groups of atoms are clearly identified according to the nonmonotonicity parameter {mu}, whose value is either equal to, larger, or smaller than unity. Additionally, it is found that the function p{sup -{alpha}} {gamma}(p) is (i) monotonically decreasing from the origin for {alpha}{>=}0.75, (ii) convex for {alpha}{>=}1.35, and (iii) logarithmically convex for {alpha}{>=}3.64 for all the neutral atoms with nuclear charges Z = 1-54. Finally, these monotonicity properties are applied to derive simple yet general inequalities which involve three momentum moments left angle p{sup t} right angle. These inequalities not only generalize similar inequalities reported so far but also allow us to correlate some fundamental atomic quantities, such as the electron-electron repulsion energy and the peak height of Compton profile, in a simple manner. (orig.) 40 refs.

  10. Structure Identification in High-Resolution Transmission Electron Microscopic Images

    DEFF Research Database (Denmark)

    Vestergaard, Jacob Schack; Kling, Jens; Dahl, Anders Bjorholm


    . Next, a plausible neighborhood structure is estimated. Finally, atom positions are adjusted by simulation of a Markov random field model, integrating image evidence and the strong geometric prior. A pristine sample with high regularity and a sample with an induced hole are analyzed. False discovery...... rate-controlled large-scale simultaneous hypothesis testing is used as a statistical framework for interpretation of results. The first sample yields, as expected, a homogeneous distribution of carbon–carbon (C–C) bond lengths. The second sample exhibits regions of shorter C–C bond lengths...... with a preferred orientation, suggesting either strain in the structure or a buckling of the graphene sheet. The precision of the method is demonstrated on simulated model structures and by its application to multiple exposures of the two graphene samples....

  11. On the electron-scattering power of protein structures in the spinach chloroplast

    NARCIS (Netherlands)

    Bustraan, M.; Goedheer, J.C.; Thomas, J.B.


    The relative electron-scattering power of chromidia and interchromidia in protein structures of the spinach chloroplast was examined with the aid of the electron microscope. It has been demonstrated that: 1. 1. The technique of Marton and Schiff holds for WO3 crystals and silica films

  12. Structure and Stability of Pt-Y Alloy Particles for Oxygen Reduction Studied by Electron Microscopy

    DEFF Research Database (Denmark)

    Deiana, Davide; Wagner, Jakob Birkedal; Hansen, Thomas Willum


    of nanostructured Pt-Y alloy catalysts were studied using transmission electron microscopy techniques. Using elemental X-ray mapping and high-resolution electron microscopy, the specific compositional structure and distribution of the individual nanoparticles was unraveled and the stability assessed. Studying...

  13. The changing industry structure of software development for consumer electronics and its consequences for software architectures

    NARCIS (Netherlands)

    Hartmann, Herman; Trew, Tim; Bosch, Jan

    During the last decade the structure of the consumer electronics industry has been changing profoundly. Current consumer electronics products are built using components from a large variety of specialized firms, whereas previously each product was developed by a single, vertically integrated

  14. Mechanical properties and the electronic structure of transition metal alloys. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Arsenault, R.J.; Drew, H.D.


    This interdiscipline research program was undertaken in an effort to investigate the relationship between the mechanical strength of Mo-based alloys with their electronic structure. Electronic properties of these alloys were examined through optical studies, and the classical solid solution strengthening mechanisms were considered, based on size and molecular differences to determine if these mechanisms could explain the hardness data.

  15. Mechanical properties and the electronic structure of transition of metal alloys (United States)

    Arsenault, R. J.; Drew, H. D.


    This interdiscipline research program was undertaken in an effort to investigate the relationship between the mechanical strength of Mo based alloys with their electronic structure. Electronic properties of these alloys were examined through optical studies, and the classical solid solution strengthening mechanisms were considered, based on size and molecular differences to determine if these mechanisms could explain the hardness data.

  16. Structures and electronic properties of WmCun(n+m≤7) clusters

    Indian Academy of Sciences (India)


    Geometric and electronic structures of WmCun (m+n≤7) clusters have been systematically calculated by density ... charges and both Cu 4s and W 6s orbitals transfer electronic charges to the W 5d orbital, which lead ..... There is a close relationship between the magnetic moment of clusters and spin multiplicity. The.

  17. Electronic structures and optical properties for Ag-N-codoped ZnO nanotubes

    National Research Council Canada - National Science Library

    Feng, Xian-Yang; Zhang, Chang-Wen; Xu, Xi-Jin; Wang, Pei-Ji


    The structural and electronic/optical properties of pure and Ag-N-codoped (8,0) ZnO nanotubes have been studied using first-principles calculations in the framework of the local spin density approximation...

  18. Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

    Energy Technology Data Exchange (ETDEWEB)

    Baba, Shintaro; Suzuki, Atsushi, E-mail:; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)


    Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

  19. Structural, electronic, mechanical and quantum transport of ultrathin gold nanowire: A density functional approach (United States)

    Jariwala, P. H.; Gupta, Sanjeev K.; Sonvane, Y. A.; Thakor, P. B.


    We have scrutinized the gold (Au) nanowires with distinct cross-section with 1-10 Au atoms for each unit cell by density-functional approach and performed first-principles computation. Here, we have investigated structural, electronic, transport and mechanical characteristic of Au nanowires. The structural characteristic of cubic bulk and nanowires of Au are very diverse from each other. The electronic density of state (DOS) and band structures of different formations express that all the nanowires are very good conductor in nature. The figure of conduction channels leans on number of atoms for each unit cell, diameter and structure of nanowires. We also inspect that the electronic thermal conductivities dependency on the temperature and we found that all the considered AuNWs have low conductivity than that of the bulk Au. Our results show that AuNWs have potential application in electronic devices like nanoelectro-mechanical systems (NEMS).

  20. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    heavy Fermion behaviour [3,4], half-metallic properties [5,6], mixed valent behaviour in Eu, Yb and Ce compounds [7–12], giant magnetoresistance [13] superconductivity [8,14], etc. Approximately 50 hexagonal RETX compounds crystal- lize in the LiGaGe structure, which can be thought of as a. REn+ ion stuffing a wurtzite ...

  1. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    For band structure calculations, in addition to WC-GGA approximation, both Engel–Vosko (EV-GGA) generalized gradient approximation and recently proposed modified Becke–Johnson (mBJ) potential approximation have been used. Our investigation on the effect of composition on lattice constant, bulk modulus and band ...

  2. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    correlation potential. For band structure calculations, in addition to WC-GGA approximation, both Engel–Vosko. (EV-GGA) generalized gradient approximation and recently proposed modified Becke–Johnson (mBJ) potential approximation have been used. Our investigation on the effect of composition on lattice constant, ...

  3. Electronic Structure of Cdse Nanowires Terminated With Gold ...

    African Journals Online (AJOL)

    Cadmium selenide nanowires in the wurtzite bulk phase, connected to gold electrodes are studied using local density approximation. The short wire is fully metalized by metal-induced gap states. For longer wires, a gap similar to that in bare cadmium selenide nanowires is observed near the center while sub-gap structure ...

  4. Electronic structure and superconductivity of MgB2

    Indian Academy of Sciences (India)


    type structure, where B atoms form a primitive honey- comb lattice consisting of graphite-like sheets separated by hexagonal layers of Mg atoms. Boron isotope effect. (Bud'ko et al 2001) has been observed in MgB2 giving credence to the belief that the pairing mechanism leading to superconductivity is of phononic origin.

  5. Electron irradiation-induced change of structure and damage mechanisms in multi-walled carbon nanotubes (United States)

    Yang, Jian-Qun; Li, Xing-Ji; Liu, Chao-Ming; Ma, Guo-Liang; Gao, Feng


    Owing to their unique structure and excellent electrical property, carbon nanotubes (CNTs) as an ideal candidate for making future electronic components have great application potentiality. In order to meet the requirements for space application in electronic components, it is necessary to study structural changes and damage mechanisms of multi-walled carbon nanotubes (MWCNTs), caused by the irradiations of 70 and 110 keV electrons. In the paper, the changes of structure and damage mechanisms in the irradiated MWCNTs, induced by the irradiations of 70 and 110 keV electrons, are investigated. The changes in surface morphology and structure of the irradiated MWCNT film are characterized using scanning electron microscopy (SEM), x-ray photoelectron spectroscopy (XPS), Raman spectroscopy, x-ray diffraction analysis (XRD), and electron paramagnetic resonance (EPR) spectroscopy. It is found that the MWCNTs show different behaviors in structural changes after 70 and 110 keV electron irradiation due to different damage mechanisms. SEM results reveal that the irradiation of 70 keV electrons does not change surface morphology of the MWCNT film, while the irradiation of 110 keV electrons with a high fluence of 5 × 1015 cm-2 leads to evident morphological changes, such as the formation of a rough surface, the entanglement of nanotubes and the shrinkage of nanotubes. Based on Raman spectroscopy, XPS, and XRD analyses, it is confirmed that the irradiation of 70 keV electrons increases the interlayer spacing of the MWCNTs and disorders their structure through electronic excitations and ionization effects, while the irradiation of 110 keV electrons obviously reduces the interlayer spacing of the MWCNTs and improves their graphitic order through knock-on atom displacements. The improvement of the irradiated MWCNTs by 110 keV electrons is attributed to the restructuring of defect sites induced by knock-on atom displacements. EPR spectroscopic analyses reveal that the MWCNTs exposed

  6. Electronic structure, conductivity and superconductivity of metal doped C60

    Energy Technology Data Exchange (ETDEWEB)

    Haddon, R.C. [AT& T Bell Laboratories, Murray Hill, NJ (United States)


    The curvature and topology required for fullerene formation strongly enhances the electronegativity of the carbon clusters and as a result C60 readily accepts electrons. Solid C60 undergoes doping with a variety of metals to produce intercalation compounds which are conductors. In the case of the alkali metals the predominant phases present are: C60, A3C60, and A6C60. The A3C60 compounds are formed from C60 by occupancy of the interstitial sites of the fcc lattice. These phases constitute the first 3-dimensional organic conductors and for A=K, Rb the A3C60 compounds are superconductors with transition temperatures of Tc=19 and 28K, respectively. There is evidence to suggest that the superconductivity in these systems is driven by the intramolecular vibrations of the reduced C60 molecule. Recent experiments on a variety of metal doped C60 thin films will be presented.

  7. Semiconductor Nanocrystals: Structure, Properties, and Band Gap Engineering (United States)



    Semiconductor nanocrystals are tiny light-emitting particles on the nanometer scale. Researchers have studied these particles intensely and have developed them for broad applications in solar energy conversion, optoelectronic devices, molecular and cellular imaging, and ultrasensitive detection. A major feature of semiconductor nanocrystals is the quantum confinement effect, which leads to spatial enclosure of the electronic charge carriers within the nanocrystal. Because of this effect, researchers can use the size and shape of these “artificial atoms” to widely and precisely tune the energy of discrete electronic energy states and optical transitions. As a result, researchers can tune the light emission from these particles throughout the ultraviolet, visible, near-infrared, and mid-infrared spectral ranges. These particles also span the transition between small molecules and bulk crystals, instilling novel optical properties such as carrier multiplication, single-particle blinking, and spectral diffusion. In addition, semiconductor nanocrystals provide a versatile building block for developing complex nanostructures such as superlattices and multimodal agents for molecular imaging and targeted therapy. In this Account, we discuss recent advances in the understanding of the atomic structure and optical properties of semiconductor nanocrystals. We also discuss new strategies for band gap and electronic wave function engineering to control the location of charge carriers. New methodologies such as alloying, doping, strain-tuning, and band-edge warping will likely play key roles in the further development of these particles for optoelectronic and biomedical applications. PMID:19827808

  8. Electronic Structure and Optical Properties of the Lonsdaleite Phase of Si, Ge and diamond


    De, Amrit; Pryor, Craig E.


    Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal-diamond) phase. We use an empirical pseudopotentials method based on transferable model potentials, including spin-orbit interactions. We obtain band structures, densities of states and complex dielectric functions calculated in the dipol...

  9. Effect of Carbon Doping on the Electronic Structure and Elastic Properties of Boron Suboxide (United States)


    of Boron Suboxide by Amol B Rahane, Jennifer S Dunn, and Vijay Kumar Approved for public release; distribution unlimited...Laboratory Effect of Carbon Doping on the Electronic Structure and Elastic Properties of Boron Suboxide by Amol B Rahane and Vijay Kumar Dr...SUBTITLE Effect of Carbon Doping on the Electronic Structure and Elastic Properties of Boron Suboxide 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c

  10. Energetics and electronic structure of nanoscale rotors consisting of triptycene and hydrocarbon molecules (United States)

    Akiba, Miki; Okada, Susumu


    Using the density functional theory with generalized gradient approximation, we studied the energetics and electronic structures of nanoscale rotors consisting of tryptycene and hydrocarbon molecules with respect to their mutual orientation. Energy barriers for the rotational motion of an attached hydrocarbon molecule range from 40 to 200 meV, depending on the attached molecular species and arrangements. The electronic structure of the nanoscale molecular rotors does not depend on the rotational angle of the attached hydrocarbon molecules.

  11. Orientation-Dependent C60 Electronic Structures Revealed byPhotoemission Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Brouet, V.; Yang, W.L.; Zhou, X.J.; Choi, H.J.; Louie, S.G.; Cohen, M.L.; Goldoni, A.; Parmigiani, F.; Hussain, Z.; Shen, Z.X.


    We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited,respectively, on Ag (111) and (100) substrates, and similarly doped with potassium to half filling of the C60 lowest unoccupied molecular orbital.The Fermi surface symmetry, the bandwidth, and the curvature of the dispersion at Gamma point are different. Orientations of the C60molecules on the two substrates are known to be the main structural difference between the two monolayers, and we present new band-structure calculations for some of these orientations. We conclude that orientations play a key role in the electronic structure of fullerides.

  12. Electronic structure investigation of oxidized aluminium films with electron momentum spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Guo, X.; Canney, S.; Kheifets, A.S.; Vos, M.; Fang, Z.; Utteridge, S.; McCarthy, I.E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Weigold, E. [Australian National Univ., Canberra, ACT (Australia). Research School of Physical Sciences


    Electron momentum spectroscopy (EMS) of (e, 2e) measurements with oxidized aluminium thin films have been performed. Due to the surface sensitive mature of the EMS spectrometer employed the measured (e, 2e) events come from the front oxidized layer as viewed by the electron detectors. The measurements show clearly two major features in the spectral momentum density distribution and they are related to the upper valence band and the lower valence band of aluminum oxide. The first is a `dual parabola` energy-momentum dispersion pattern spanning about 8 eV in the upper valence band. This `dual parabola` pattern has been qualitatively reproduced by a linear muffin-tin orbital (LMTO) calculation on spherically averaged {alpha}-A1{sub 2}O{sub 3} with nearly the same energy span. In the lower valence band, the LMTO calculation indicates a dispersion spanning about 5 eV, and the measured spectral momentum density plot shows a similar `bowl` shape but with less dispersion. The possible causes which blur the dispersion in the lower valence band are discussed. Other features in the spectral momentum density distribution are also discussed and compared with the LMTO calculation. 45 refs., 1 tab., 10 figs.

  13. Electronic structure and physical properties of 13C carbon composite


    Zhmurikov, Evgenij


    This review is devoted to the application of graphite and graphite composites in science and technology. Structure and electrical properties, as so technological aspects of producing of high-strength artificial graphite and dynamics of its destruction are considered. These type of graphite are traditionally used in the nuclear industry. Author was focused on the properties of graphite composites based on carbon isotope 13C. Generally, the review relies on the original results and concentrates...

  14. Combined Compression and Shear Structural Evaluation of Stiffened Panels Fabricated Using Electron Beam Freeform Fabrication


    Nelson, Erik Walter


    Unitized aircraft structures have the potential to be more efficient than current aircraft structures. The Electron Beam Freeform Fabrication (EBF3) process can be used to manufacture unitized aircraft structures. The structural efficiency of blade stiffened panels made with EBF3 was compared to panels made by integrally machining from thick plate. The panels were tested under two load cases in a combined compression-shear load test fixture. One load case tested the panels' responses to a...

  15. Electronic origins of photocatalytic activity in d0 metal organic frameworks (United States)

    Nasalevich, Maxim A.; Hendon, Christopher H.; Santaclara, Jara G.; Svane, Katrine; van der Linden, Bart; Veber, Sergey L.; Fedin, Matvey V.; Houtepen, Arjan J.; van der Veen, Monique A.; Kapteijn, Freek; Walsh, Aron; Gascon, Jorge


    Metal-organic frameworks (MOFs) containing d0 metals such as NH2-MIL-125(Ti), NH2-UiO-66(Zr) and NH2-UiO-66(Hf) are among the most studied MOFs for photocatalytic applications. Despite structural similarities, we demonstrate that the electronic properties of these MOFs are markedly different. As revealed by quantum chemistry, EPR measurements and transient absorption spectroscopy, the highest occupied and lowest unoccupied orbitals of NH2-MIL-125(Ti) promote a long lived ligand-to-metal charge transfer upon photoexcitation, making this material suitable for photocatalytic applications. In contrast, in case of UiO materials, the d-orbitals of Zr and Hf, are too low in binding energy and thus cannot overlap with the π* orbital of the ligand, making both frontier orbitals localized at the organic linker. This electronic reconfiguration results in short exciton lifetimes and diminishes photocatalytic performance. These results highlight the importance of orbital contributions at the band edges and delineate future directions in the development of photo-active hybrid solids. PMID:27020767

  16. Atomistic Simulation and Electronic Structure of Lithium Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability (United States)

    Haskins, Justin B.; Bauschlicher, Charles W.; Lawson, John W.


    Zero-temperature density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Lithium ion on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N--methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N--methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide ([pyr13][FSI]), and 1-ethyl-3--methylimidazolium boron tetrafluoride ([EMIM][BF4]). We characterize the Lithium ion solvation shell through zero-temperature DFT simulations of [Li(Anion)sub n](exp n-1) -clusters, DFT-MD simulations of isolated lithium ions in small ionic liquid systems, and PFF-MD simulations with high Li-doping levels in large ionic liquid systems. At low levels of Li-salt doping, highly stable solvation shells having 2-3 anions are seen in both [pyr14][TFSI] and [pyr13][FSI], while solvation shells with 4 anions dominate in [EMIM][BF sub 4]. At higher levels of doping, we find the formation of complex Li-network structures that increase the frequency of 4 anion-coordinated solvation shells. A comparison of computational and experimental Raman spectra for a wide range of [Li(Anion) sub n](exp n -1) - clusters shows that our proposed structures are consistent with experiment. We estimate the ion diffusion coefficients and quantify both size and simulation time effects. We find estimates of lithium ion diffusion are a reasonable order of magnitude and can be corrected for simulation time effects. Simulation size, on the other hand, is also important, with diffusion coefficients from long PFF-MD simulations of small cells having 20-40% error compared to large-cell values. Finally, we compute the electrochemical window using differences in electronic energy levels of both isolated cation/anion pairs and small ionic liquid systems with Li-salt doping. The single pair and liquid

  17. Electron-hole exchange blockade and memory-less recombination in photoexcited films of colloidal quantum dots (United States)

    Fidler, Andrew F.; Gao, Jianbo; Klimov, Victor I.


    Understanding charge transport and recombination dynamics in photoexcited colloidal quantum dot (QD) solids is key to their applications in optoelectronic devices. Towards this end, we conduct transient photocurrent studies of films of electronically coupled, device-grade PbSe QD films. We observe that the photocurrent amplitude detected following excitation with a short 100 fs pulse is virtually temperature independent down to 6 K, suggesting a tunnelling mechanism of early-time photoconductance. The later-time signal exhibits clear signatures of thermal activation with characteristic energies that are surprisingly robust and independent of the exact type of QD surface treatment. We attribute this behaviour to the involvement of intrinsic fine-structure states and specifically the electron-hole exchange interaction, which creates an energetic barrier to electron-hole separation between adjacent QDs. At room temperature, which is well above the largest activation energy, relaxation of photoconductivity is dominated by non-geminate recombination involving mobile band-edge carriers of one sign and low-mobility carriers of the opposite sign (pre-existing and photoexcited) residing in intragap states. This process leads to memory-less dynamics when the photocurrent relaxation time is directly linked to the instantaneous carrier density.

  18. Electronic structure of the 3d metals. An investigation by L-shell-photoionisation

    Energy Technology Data Exchange (ETDEWEB)

    Richter, T.S.


    The 3d transition metal elements from Sc to Cu have been investigated by both photo electron emission and photo absorption. Experimental spectra in the 2p energy range are discussed based on atomic multiplet models and Hartree- Fock calculations. The samples have been evaporated from an electron bombardment crucible and excited/ionized by monochromatized synchrotron radiation. Fundamental effects and the main interactions which govern the electronic structure of the 3d metal atoms are covered. Common spectral features and trends in the series are discussed as well as the importance of many body electron correlation effects. (orig.)

  19. Nanoscale probing of bandgap states on oxide particles using electron energy-loss spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qianlang [School for the Engineering of Matter, Transport and Energy, Arizona State University, 85287 AZ (United States); March, Katia [Laboratoire de Physique des Solides, Bâtiment 510, Université Paris-Sud, 91405 Orsay Cedex (France); Crozier, Peter A., E-mail: [School for the Engineering of Matter, Transport and Energy, Arizona State University, 85287 AZ (United States)


    Surface and near-surface electronic states were probed with nanometer spatial resolution in MgO and TiO{sub 2} anatase nanoparticles using ultra-high energy resolution electron energy-loss spectroscopy (EELS) coupled to a scanning transmission electron microscope (STEM). This combination allows the surface electronic structure determined with spectroscopy to be correlated with nanoparticle size, morphology, facet etc. By acquiring the spectra in aloof beam mode, radiation damage to the surface can be significantly reduced while maintaining the nanometer spatial resolution. MgO and TiO{sub 2} showed very different bandgap features associated with the surface/sub-surface layer of the nanoparticles. Spectral simulations based on dielectric theory and density of states models showed that a plateau feature found in the pre-bandgap region in the spectra from (100) surfaces of 60 nm MgO nanocubes is consistent with a thin hydroxide surface layer. The spectroscopy shows that this hydroxide species gives rise to a broad filled surface state at 1.1 eV above the MgO valence band. At the surfaces of TiO{sub 2} nanoparticles, pronounced peaks were observed in the bandgap region, which could not be well fitted to defect states. In this case, the high refractive index and large particle size may make Cherenkov or guided light modes the likely causes of the peaks. - Highlights: • Bandgap states detected with aloof beam monochromated EELS on oxide nanoparticle surfaces. • Dielectric theory applied to simulate the spectra and interpret surface structure. • Density of states models also be employed to understand the surface electronic structure. • In MgO, one states associate with water species was found close to the valence band edge. • In anatase, two mid-gap states associated with point defects were found.

  20. Electronic structure and crystal-field states in V{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Ropka, Z. [Center for Solid State Physics, Snt Filip 5, 31-150 Cracow (Poland); Radwanski, R.J. [Center for Solid State Physics, Snt Filip 5, 31-150 Cracow (Poland) and Institute of Physics, Pedagogical University, 30-084 Cracow (Poland)]. E-mail:


    We have calculated the electronic structure of V{sub 2}O{sub 3} associated with the V{sup 3+} ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm {sup 3}T{sub 1g} are a physical reason for exotic phenomena of V{sub 2}O{sub 3}. Electronic structure and magnetism of V{sup 3+} ions in the octahedral surroundings are strongly susceptible to lattice distortions and magnetic interactions. Our approach accounts both for the insulating ground state, magnetism, including its orbital contribution, as well as thermodynamical properties.

  1. Electronic structure of hole-conducting states in polyprolines. (United States)

    Monney, Nicolas P-A; Bally, Thomas; Giese, Bernd


    Electron transfer over long distances in proteins by a hopping process requires transient relay stations that can harbor charge and spin for a short time span. Certain easily oxidizable or reducible side chains may assume that role, but it has been shown that charge transport in peptides can also take place in the absence of such groups which implies that the peptide backbone provides for hopping stations. We have identified three different types of radical cation states in such peptides that are associated with significantly lower ionization potentials than those of the constituent amino acids, and which may thus serve as relay stations for hole transport. Which of these states is the most stable one depends on the nature and the conformation of the peptide. In contrast to α-helices which, due to their high dipole moments, can only form stable radical cation states that are localized on the C-terminal amino acids, polyprolines are capable of accommodating such states inside the PPII helices and those states may serve as relay stations for hole transfer through polyprolines. Of which type these states are depends often on small conformational changes, and sometimes the most stable states are hybrids of the three types we have identified.

  2. Capturing Structural Dynamics in Crystalline Silicon Using Chirped Electrons from a Laser Wakefield Accelerator. (United States)

    He, Z-H; Beaurepaire, B; Nees, J A; Gallé, G; Scott, S A; Pérez, J R Sánchez; Lagally, M G; Krushelnick, K; Thomas, A G R; Faure, J


    Recent progress in laser wakefield acceleration has led to the emergence of a new generation of electron and X-ray sources that may have enormous benefits for ultrafast science. These novel sources promise to become indispensable tools for the investigation of structural dynamics on the femtosecond time scale, with spatial resolution on the atomic scale. Here, we demonstrate the use of laser-wakefield-accelerated electron bunches for time-resolved electron diffraction measurements of the structural dynamics of single-crystal silicon nano-membranes pumped by an ultrafast laser pulse. In our proof-of-concept study, we resolve the silicon lattice dynamics on a picosecond time scale by deflecting the momentum-time correlated electrons in the diffraction peaks with a static magnetic field to obtain the time-dependent diffraction efficiency. Further improvements may lead to femtosecond temporal resolution, with negligible pump-probe jitter being possible with future laser-wakefield-accelerator ultrafast-electron-diffraction schemes.

  3. Direct observation of the layer-dependent electronic structure in phosphorene (United States)

    Li, Likai; Kim, Jonghwan; Jin, Chenhao; Ye, Guo Jun; Qiu, Diana Y.; Jornada, Felipe H. Da; Shi, Zhiwen; Chen, Long; Zhang, Zuocheng; Yang, Fangyuan; Watanabe, Kenji; Taniguchi, Takashi; Ren, Wencai; Louie, Steven G.; Chen, Xian Hui; Zhang, Yuanbo; Wang, Feng

    Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new two-dimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure of few-layer phosphorene varies significantly with number of layers, in good agreement with theoretical predictions. The interband optical transitions cover a wide, technologically important spectrum range from visible to mid-infrared. In addition, few-layer phosphorene is observed to photoluminesce at energies that correlate well with the layer-dependent bandgap transitions. The strongly layer-dependent electronic structure of phosphorene, in combination with its high electrical mobility, gives it distinct advantages over other two-dimensional materials in electronic and opto-electronic applications.

  4. Electron Energization and Structure of the Diffusion Region During Asymmetric Reconnection (United States)

    Chen, Li-Jen; Hesse, Michael; Wang, Shan; Bessho, Naoki; Daughton, William


    Results from particle-in-cell simulations of reconnection with asymmetric upstream conditions are reported to elucidate electron energization and structure of the electron diffusion region (EDR). Acceleration of unmagnetized electrons results in discrete structures in the distribution functions and supports the intense current and perpendicular heating in the EDR. The accelerated electrons are cyclotron turned by the reconnected magnetic field to produce the outflow jets, and as such, the acceleration by the reconnection electric field is limited, leading to resistivity without particle-particle or particle-wave collisions. A map of electron distributions is constructed, and its spatial evolution is compared with quantities previously proposed to be EDR identifiers to enable effective identifications of the EDR in terrestrial magnetopause reconnection.

  5. Electronic structure and hyperfine parameters of substitutional Al and P impurities in silica

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper; Stokbro, Kurt


    The electronic structure of substitutional Al and P impurities in silica is investigated using supercell calculations within the framework of density functional theory (DFT). Evaluation of hyperfine matrices for the magnetic nuclei facilitates comparison to experimental data. It is found that the......The electronic structure of substitutional Al and P impurities in silica is investigated using supercell calculations within the framework of density functional theory (DFT). Evaluation of hyperfine matrices for the magnetic nuclei facilitates comparison to experimental data. It is found......, there is an "asymmetry" between electrons and holes in the electronic states of the silica network: The hole present at the Al impurity goes into a nonbonding O orbital while the extra electron present at the P impurity goes into a P-O antibonding state....

  6. Modern electronic structure theory and applications in organic chemistry

    CERN Document Server

    Davidson, ER


    This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is n

  7. Understanding the Influence of the Electronic Structure on the Crystal Structure of a TTF-PTM Radical Dyad. (United States)

    Vela, Sergi; Souto, Manuel; Ratera, Imma; Rovira, Concepció; Veciana, Jaume


    The understanding of the crystal structure of organic compounds, and its relationship to their physical properties, have become essential to design new advanced molecular materials. In this context, we present a computational study devoted to rationalize the different crystal packing displayed by two closely related organic systems based on the TTF-PTM dyad (TTF = tetrathiafulvalene, PTM = polychlorotriphenylmethane) with almost the same molecular structure but a different electronic one. The radical species (1), with an enhanced electronic donor-acceptor character, exhibits a herringbone packing, whereas the nonradical protonated analogue (2) is organized forming dimers. The stability of the possible polymorphs is analyzed in terms of the cohesion energy of the unit cell, intermolecular interactions between pairs, and molecular flexibility of the dyad molecules. It is observed that the higher electron delocalization in radical compound 1 has a direct influence on the geometry of the molecule, which seems to dictate its preferential crystal structure.

  8. Communication: The electronic structure of matter probed with a single femtosecond hard x-ray pulse

    Directory of Open Access Journals (Sweden)

    J. Szlachetko


    Full Text Available Physical, biological, and chemical transformations are initiated by changes in the electronic configuration of the species involved. These electronic changes occur on the timescales of attoseconds (10−18 s to femtoseconds (10−15 s and drive all subsequent electronic reorganization as the system moves to a new equilibrium or quasi-equilibrium state. The ability to detect the dynamics of these electronic changes is crucial for understanding the potential energy surfaces upon which chemical and biological reactions take place. Here, we report on the determination of the electronic structure of matter using a single self-seeded femtosecond x-ray pulse from the Linac Coherent Light Source hard x-ray free electron laser. By measuring the high energy resolution off-resonant spectrum (HEROS, we were able to obtain information about the electronic density of states with a single femtosecond x-ray pulse. We show that the unoccupied electronic states of the scattering atom may be determined on a shot-to-shot basis and that the measured spectral shape is independent of the large intensity fluctuations of the incoming x-ray beam. Moreover, we demonstrate the chemical sensitivity and single-shot capability and limitations of HEROS, which enables the technique to track the electronic structural dynamics in matter on femtosecond time scales, making it an ideal probe technique for time-resolved X-ray experiments.

  9. Materials, structures, and devices for high-speed electronics (United States)

    Woollam, John A.; Snyder, Paul G.


    Advances in materials, devices, and instrumentation made under this grant began with ex-situ null ellipsometric measurements of simple dielectric films on bulk substrates. Today highly automated and rapid spectroscopic ellipsometers are used for ex-situ characterization of very complex multilayer epitaxial structures. Even more impressive is the in-situ capability, not only for characterization but also for the actual control of the growth and etching of epitaxial layers. Spectroscopic ellipsometry has expanded from the research lab to become an integral part of the production of materials and structures for state of the art high speed devices. Along the way, it has contributed much to our understanding of the growth characteristics and material properties. The following areas of research are summarized: Si3N4 on GaAs, null ellipsometry; diamondlike carbon films; variable angle spectroscopic ellipsometry (VASE) development; GaAs-AlGaAs heterostructures; Ta-Cu diffusion barrier films on GaAs; GaAs-AlGaAs superlattices and multiple quantum wells; superconductivity; in situ elevated temperature measurements of III-V's; optical constants of thermodynamically stable InGaAs; doping dependence of optical constants of GaAs; in situ ellipsometric studies of III-V epitaxial growth; photothermal spectroscopy; microellipsometry; and Si passivation and Si/SiGe strained-layer superlattices.

  10. Three-dimensional structural analysis of eukaryotic flagella/cilia by electron cryo-tomography

    Energy Technology Data Exchange (ETDEWEB)

    Bui, Khanh Huy; Pigino, Gaia; Ishikawa, Takashi, E-mail: [Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); ETH Zurich (Switzerland)


    Based on the molecular architecture revealed by electron cryo-tomography, the mechanism of the bending motion of eukaryotic flagella/cilia is discussed. Electron cryo-tomography is a potential approach to analyzing the three-dimensional conformation of frozen hydrated biological macromolecules using electron microscopy. Since projections of each individual object illuminated from different orientations are merged, electron tomography is capable of structural analysis of such heterogeneous environments as in vivo or with polymorphism, although radiation damage and the missing wedge are severe problems. Here, recent results on the structure of eukaryotic flagella, which is an ATP-driven bending organelle, from green algae Chlamydomonas are presented. Tomographic analysis reveals asymmetric molecular arrangements, especially that of the dynein motor proteins, in flagella, giving insight into the mechanism of planar asymmetric bending motion. Methodological challenges to obtaining higher-resolution structures from this technique are also discussed.

  11. Present and future of membrane protein structure determination by electron crystallography (United States)

    Ubarretxena-Belandia, Iban; Stokes, David L.


    Membrane proteins are critical to cell physiology, playing roles in signaling, trafficking, transport, adhesion, and recognition. Despite their relative abundance in the proteome and their prevalence as targets of therapeutic drugs, structural information about membrane proteins is in short supply. This review describes the use of electron crystallography as a tool for determining membrane protein structures. Electron crystallography offers distinct advantages relative to the alternatives of X-ray crystallography and NMR spectroscopy. Namely, membrane proteins are placed in their native membranous environment, which is likely to favor a native conformation and allow changes in conformation in response to physiological ligands. Nevertheless, there are significant logistical challenges in finding appropriate conditions for inducing membrane proteins to form two-dimensional arrays within the membrane and in using electron cryo-microscopy to collect the data required for structure determination. A number of developments are described for high-throughput screening of crystallization trials and for automated imaging of crystals with the electron microscope. These tools are critical for exploring the necessary range of factors governing the crystallization process. There have also been recent software developments to facilitate the process of structure determination. However, further innovations in the algorithms used for processing images and electron diffraction are necessary to improve throughput and to make electron crystallography truly viable as a method for determining atomic structures of membrane proteins. PMID:21115172

  12. Spinor-electron wave guided modes in coupled quantum wells structures by solving the Dirac equation

    Energy Technology Data Exchange (ETDEWEB)

    Linares, Jesus [Area de Optica, Departamento de Fisica Aplicada, Facultade de Fisica, Escola Universitaria de Optica e Optometria, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Galicia (Spain)], E-mail:; Nistal, Maria C. [Area de Optica, Departamento de Fisica Aplicada, Facultade de Fisica, Escola Universitaria de Optica e Optometria, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Galicia (Spain)


    A quantum analysis based on the Dirac equation of the propagation of spinor-electron waves in coupled quantum wells, or equivalently coupled electron waveguides, is presented. The complete optical wave equations for Spin-Up (SU) and Spin-Down (SD) spinor-electron waves in these electron guides couplers are derived from the Dirac equation. The relativistic amplitudes and dispersion equations of the spinor-electron wave-guided modes in a planar quantum coupler formed by two coupled quantum wells, or equivalently by two coupled slab electron waveguides, are exactly derived. The main outcomes related to the spinor modal structure, such as the breaking of the non-relativistic degenerate spin states, the appearance of phase shifts associated with the spin polarization and so on, are shown.

  13. Towards Efficient and Accurate Description of Many-Electron Problems: Developments of Static and Time-Dependent Electronic Structure Methods (United States)

    Ding, Feizhi

    Understanding electronic behavior in molecular and nano-scale systems is fundamental to the development and design of novel technologies and materials for application in a variety of scientific contexts from fundamental research to energy conversion. This dissertation aims to provide insights into this goal by developing novel methods and applications of first-principle electronic structure theory. Specifically, we will present new methods and applications of excited state multi-electron dynamics based on the real-time (RT) time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) formalism, and new development of the multi-configuration self-consist field theory (MCSCF) for modeling ground-state electronic structure. The RT-TDHF/TDDFT based developments and applications can be categorized into three broad and coherently integrated research areas: (1) modeling of the interaction between moleculars and external electromagnetic perturbations. In this part we will first prove both analytically and numerically the gauge invariance of the TDHF/TDDFT formalisms, then we will present a novel, efficient method for calculating molecular nonlinear optical properties, and last we will study quantum coherent plasmon in metal namowires using RT-TDDFT; (2) modeling of excited-state charge transfer in molecules. In this part, we will investigate the mechanisms of bridge-mediated electron transfer, and then we will introduce a newly developed non-equilibrium quantum/continuum embedding method for studying charge transfer dynamics in solution; (3) developments of first-principles spin-dependent many-electron dynamics. In this part, we will present an ab initio non-relativistic spin dynamics method based on the two-component generalized Hartree-Fock approach, and then we will generalized it to the two-component TDDFT framework and combine it with the Ehrenfest molecular dynamics approach for modeling the interaction between electron spins and nuclear

  14. Halide-Dependent Electronic Structure of Organolead Perovskite Materials

    KAUST Repository

    Buin, Andrei


    © 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention both at the experimental and theoretical levels. These materials, in particular methylammonium triiodide, are still limited by poor chemical and structural stability under ambient conditions. Today this represents one of the major challenges for polycrystalline perovskite-based photovoltaic technology. In addition to this, the performance of perovskite-based devices is degraded by deep localized states, or traps. To achieve better-performing devices, it is necessary to understand the nature of these states and the mechanisms that lead to their formation. Here we show that the major sources of deep traps in the different halide systems have different origin and character. Halide vacancies are shallow donors in I-based perovskites, whereas they evolve into a major source of traps in Cl-based perovskites. Lead interstitials, which can form lead dimers, are the dominant source of defects in Br-based perovskites, in line with recent experimental data. As a result, the optimal growth conditions are also different for the distinct halide perovskites: growth should be halide-rich for Br and Cl, and halide-poor for I-based perovskites. We discuss stability in relation to the reaction enthalpies of mixtures of bulk precursors with respect to final perovskite product. Methylammonium lead triiodide is characterized by the lowest reaction enthalpy, explaining its low stability. At the opposite end, the highest stability was found for the methylammonium lead trichloride, also consistent with our experimental findings which show no observable structural variations over an extended period of time.

  15. Cryo-electron tomography of mouse hepatitis virus : Insights into the structure of the coronavirion

    NARCIS (Netherlands)

    Barcena, Montserrat; Oostergetel, Gert T.; Bartelink, Willem; Faas, Frank G. A.; Verkleij, Arie; Rottier, Peter J. M.; Koster, Abraham J.; Bosch, Berend Jan


    Coronaviruses are enveloped viruses containing the largest reported RNA genomes. As a result of their pleomorphic nature, our structural insight into the coronavirion is still rudimentary, and it is based mainly on 2D electron microscopy. Here we report the 3D virion structure of coronaviruses

  16. Nanostructured PLD-grown gadolinia doped ceria: Chemical and structural characterization by transmission electron microscopy techniques

    DEFF Research Database (Denmark)

    Rodrigo, Katarzyna Agnieszka; Wang, Hsiang-Jen; Heiroth, Sebastian


    spectroscopy and energy dispersive X-ray spectroscopy. A dense, columnar and structurally inhomogeneous CGO10 film, i.e. exhibiting grain size refinement across the film thickness, is obtained in the deposition process. The cerium M4,5 edges, used to monitor the local electronic structure of the grains...

  17. Colloidal PbSe/CdSe Heteronanocrystals. Atomic configuration, electronic structure and optical properties

    NARCIS (Netherlands)

    Grodzinska, D.


    This thesis focuses on the structural characterization and the opto-electronic properties of PbSe/CdSe core/shell QDs and on the structural and morphological evolution of PbSe/CdSe core/shell QDs upon thermal annealing under vacuum.

  18. Electronic structure of copper phthalocyanine : An experimental and theoretical study of occupied and unoccupied levels

    NARCIS (Netherlands)

    Evangelista, Fabrizio; Carravetta, Vincenzo; Stefani, Giovanni; Jansik, Branislav; Alagia, Michele; Stranges, Stefano; Ruocco, Alessandro


    An experimental and theoretical study of the electronic structure of copper phthalocyanine (CuPc) molecule is presented. We performed x-ray photoemission spectroscopy (XPS) and photoabsorption [x-ray absorption near-edge structure (XANES)] gas phase experiments and we compared the results with

  19. Structural, optical and electronic properties of LaMgHx switchable mirrors.

    NARCIS (Netherlands)

    Isidorsson, J.; Giebels, I.A.M.E.; Kooij, E.S.; Koeman, N.J.; Rector, J.H.; van Gogh, A.T.M.; Griessen, R.P.


    Structural, optical and electronic properties of lanthanum magnesium alloy thin films are studied in situ in real time during hydrogenation. X-ray data show that the as-deposited films contain the intermetallic phase LaMg with CsCl structure as well as fcc β-La and fcc LaH

  20. Structural, optical and electronic properties of LaMgHx switchable mirrors

    NARCIS (Netherlands)

    Isidorsson, J.; Giebels, I.A.M.E.; Kooij, Ernst S.; Koeman, N.J.; Rector, J.H.; van Gogh, A.T.M.; Griessen, R.


    Structural, optical and electronic properties of lanthanum magnesium alloy thin films are studied in situ in real time during hydrogenation. X-ray data show that the as-deposited films contain the intermetallic phase LaMg with CsCl structure as well as fcc β-La and fcc LaHx. Hydrogenation initiates