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Sample records for valence electron density

  1. Effects of Nb and Si on densities of valence electrons in bulk and defects of Fe3Al alloys

    Institute of Scientific and Technical Information of China (English)

    邓文; 钟夏平; 黄宇阳; 熊良钺; 王淑荷; 郭建亭; 龙期威

    1999-01-01

    Positron lifetime measurements have been performed in binary Fe3Al and Fe3Al doping with Nb or Si alloys. The densities of valence electrons of the bulk and microdefects in all tested samples have been calculated by using the positron lifetime parameters. Density of valence electron is low in the bulk of Fe3Al alloy. It indicates that, the 3d electrons in a Fe atom have strong-localized properties and tend to form covalent bonds with Al atoms, and the bonding nature in Fe3Al is a mixture of metallic and covalent bonds. The density of valence electron is very low in the defects of Fe3Al grain boundary, which makes the bonding cohesion in grain boundary quite weak. The addition of Si to Fe3Al gives rise to the decrease of the densities of valence electrons in the bulk and the grain boundary thus the metallic bonding cohesion. This makes the alloy more brittle. The addition of Nb to Fe3Al results in the decrease of the ordering energy of the alloy and increases the density of valence electron and th

  2. Valence electronic properties of porphyrin derivatives.

    Science.gov (United States)

    Stenuit, G; Castellarin-Cudia, C; Plekan, O; Feyer, V; Prince, K C; Goldoni, A; Umari, P

    2010-09-28

    We present a combined experimental and theoretical investigation of the valence electronic structure of porphyrin-derived molecules. The valence photoemission spectra of the free-base tetraphenylporphyrin and of the octaethylporphyrin molecule were measured using synchrotron radiation and compared with theoretical spectra calculated using the GW method and the density-functional method within the generalized gradient approximation. Only the GW results could reproduce the experimental data. We found that the contribution to the orbital energies due to electronic correlations has the same linear behavior in both molecules, with larger deviations in the vicinity of the HOMO level. This shows the importance of adequate treatment of electronic correlations in these organic systems.

  3. Bond charge approximation for valence electron density in elemental semiconductors

    International Nuclear Information System (INIS)

    Bashenov, V.K.; Gorbachov, V.E.; Marvakov, D.I.

    1985-07-01

    The spatial valence electron distribution in silicon and diamond is calculated in adiabatic bond charge approximation at zero temperature when bond charges have the Gaussian shape and their tensor character is taken into account. An agreement between theory and experiment has been achieved. For this purpose Xia's ionic pseudopotentials and Schulze-Unger's dielectric function are used. By two additional parameters Asub(B) and Zsub(B)sup(') we describe the spatial extent of the bond charge and local-field corrections, respectively. The parameter Zsub(B)sup(') accounts for the ratio between the Coulomb and exchange correlation interactions of the valence electrons and its silicon and diamond values have different signs. (author)

  4. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    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://https://doi.org/10.1140/epjd/e2017-80042-9

  5. Electronic structure of SnF{sub 3}: An example of valence skipper which forms charge density wave

    Energy Technology Data Exchange (ETDEWEB)

    Hase, I., E-mail: i.hase@aist.go.jp [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568 (Japan); Yanagisawa, T. [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568 (Japan); Kawashima, K. [IMRA Material R& D Co., LTD., Kariya, Aichi 448-0032 (Japan)

    2016-11-15

    Highlights: • We calculated the electronic structure of SnF{sub 3} and BaBiO{sub 3} from first principles. • As for SnF{sub 3}, charge-density-wave (CDW) is found, which agrees with the experiment. • As for BaBiO{sub 3}, CDW is not found, contrary to the experiment. • We conclude that the CDW is hard in SnF{sub 3} and is soft in BaBiO{sub 3}. - Abstract: In the present study we calculated the electronic structure of the valence skipping compound SnF{sub 3} and BaBiO{sub 3} from first-principles. We confirmed that the charge-density-wave (CDW) is formed in SnF{sub 3}, and the Sn atoms in two crystallographic different sites take the valence Sn{sup 2+} and Sn{sup 4+}. Structure optimization study reveals that this CDW is stable, though the atomic position is slightly different from the experimental data. This behavior is in contrast with the case of BaBiO{sub 3}, where the structure optimization leads to the uniform state, which means that two Bi sites are equivalent. The CDW state is hard in SnF{sub 3}, which means that the CDW gap is large enough and it is difficult to melt this CDW order.

  6. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.

    Science.gov (United States)

    Andrés, Juan; Berski, Sławomir; Silvi, Bernard

    2016-07-07

    Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical concepts and the quantum mechanical ones. The present work examines the detailed chemical insights that have been generated through 100 years of work worldwide on G. N. Lewis's ground breaking paper on The Atom and the Molecule (Lewis, G. N. The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762-785), with a focus on how the determination of reaction mechanisms can be reached applying the bonding evolution theory (BET), emphasizing how curly arrows meet electron density transfers in chemical reaction mechanisms and how the Lewis structure can be recovered. BET that combines the topological analysis of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool providing insight into molecular mechanisms of chemical rearrangements. In agreement with physical laws and quantum theoretical insights, BET can be considered as an appropriate tool to tackle chemical reactivity with a wide range of possible applications. Likewise, the present approach retrieves the classical curly arrows used to describe the rearrangements of chemical bonds for a given reaction mechanism, providing detailed physical grounds for this type of representation. The ideas underlying the valence-shell-electron pair-repulsion (VSEPR) model applied to non-equilibrium geometries provide simple chemical explanations of density transfers. For a given geometry around a central atom, the arrangement of the electronic domain may comply or not with the VSEPR rules according with the valence shell population of the considered atom. A deformation yields arrangements which are either VSEPR defective (at least a domain is missing to match the VSEPR arrangement corresponding to the geometry of the ligands), VSEPR compliant

  7. Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

    Science.gov (United States)

    Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

    2018-01-09

    The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

  8. Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

    Science.gov (United States)

    Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

    2016-04-01

    We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

  9. A Combined Theoretical and Experimental View on Valence and Conduction Band Densities of States of Lead Halide Perovskites

    Science.gov (United States)

    Kronik, Leeor; Endres, James; Egger, David A.; Kulbak, Michael; Kerner, Ross A.; Zhao, Lianfeng; Silver, Scott H.; Hodes, Gary; Rand, Barry P.; Cahen, David; Kahn, Antoine

    We present results for the valence and conduction band density of states (DOS), measured via ultraviolet and inverse photoemission spectroscopies for three lead halide perovskites. Specifically, the DOS of MAPbI3, MAPbBr3, and CsPbBr3, grown on different substrates, are compared. Theoretical DOS, calculated via hybrid density functional theory and including spin-orbit coupling, are compared to experimental data. The agreement between experiment and theory, obtained after correcting the latter for quantitative discrepancies, leads to the identification of valence and conduction band spectral features. In particular, this comparison allows for precise determination of the energy position of the band edges, namely ionization energies and electron affinities of these materials. We find an unusually low DOS at the valence band maximum (VBM) of these systems, which confirms and generalizes previous findings of strong band dispersion and low DOS at the VBM of MAPbI3. This calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites.

  10. Static and dynamical valence-charge-density properties of GaAs

    International Nuclear Information System (INIS)

    Pietsch, U.

    1993-01-01

    Owing to the close neighbourhood of Ga and As in Mendeleev's table, GaAs shows two fundamental classes of X-ray structure amplitudes distinguished by their extremely different scattering power. They are differently sensitive to the valence electron density (VED) redistribution caused by the chemical bond and must be measured by different experimental methods. Using such data, both the VED and the difference electron densities (DED) are calculated here. Comparison with theoretical densities shows that the VED is characterized by covalent, ionic and metallic contributions. The DED constructed from GaAs and Ge data demonstrates the electronic response caused by a ''protonic'' charge transfer between both f.c.c. sublattices as well as the transition from a purely covalent to a mixed covalent-ionic bond. Especially the charge-density accumulation between nearest neighbours (bond charge (BC)) depends on the distance between the bonding atoms and changes under the influence of any lattice deformation. This phenomenon is described by a BC-transfer model. Its direct experimental proof is given by measuring the variation of the scattering power of weak reflections under the influence of an external electric field. This experiment demonstrates that the ionicity of the bond changes in addition to the BC variation. (orig.)

  11. Valence electron structure analysis of refining mecha-nism of Sc and Ti additions on aluminum

    Institute of Scientific and Technical Information of China (English)

    LI PieJie; YE YiCong; HE LiangJu

    2009-01-01

    The mechanism of the difference of refining effect between Sc and Ti adding to aluminum can not be explained substantially with traditional theory. Valence electron structures of AI-Ti and Al-Sc alloys have been studied by using the empirical electron theory of solids and molecules (EET). The covalent bond electron numbers and interfacial electron density differences are calculated. The conclusion is that, in the two alloys, different covalent bond electron numbers of nucleation particles, and different electron densities on the interface between the second phase particles and the matrix, fundamentally lead to the difference of refining effect between Sc and Ti adding to aluminum.

  12. Effect of the density of the electronic states at the valence orbital of the bridge redox molecule on the dependence of the tunnel current on the overvoltage in the case of fully adiabatic electron transition

    International Nuclear Information System (INIS)

    Medvedev, Igor G.

    2008-01-01

    Effect of the density of the electronic states at the valence orbital of the bridge redox molecule on the dependence of the tunnel current on the overvoltage and on the width at half maximum of the current-overvoltage curve is studied. A number of the approximate expressions for the density of states, the tunnel current and the width are obtained in the fully adiabatic limit for different particular cases. It is shown that at small values of the coupling of the electronic levels of the electrodes with the valence orbital of the redox molecule and the small values of the bias voltage two regions of the reorganization Gibbs energy exist with different dependence of the width on the reorganization Gibbs energy. The results of calculations of the density of states, the tunnel current and the width are presented and used for the interpretation of the experimental data [N.G. Tao, Phys. Rev. Lett. 76 (1996) 4066, I. Visoly-Fisher, K. Daie, Y. Terazono, C. Herrero, F. Fungo, L. Otero, E. Durantini, J.J. Silber, L. Sereno, D. Gust, T.A. Moore, A.L. Moore, S.M. Lindsay, PNAS 103 (2006) 8686

  13. Structure of s - p bonded metal clusters with 8, 20 and 40 valence electrons

    International Nuclear Information System (INIS)

    Kumar, V.

    1992-10-01

    From studies on some clusters of metals and semiconductors, there appear some similarities in the structure of clusters with a given number of atoms and having the number of valence electrons corresponding to a shell closing. Here we present results of the atomic and electronic structure of a few other clusters with 20 and 40 valence electrons, namely Sb 4 , Sn 5 and Sb 8 using the density functional molecular dynamics method. We suggest that the similarities in the structure and deviation from them may help to understand bonding characteristics in clusters and its evolution to bulk behaviour. Our results on Sb 8 cluster are preliminary but indicate that above room temperature its structure is two weakly interacting tetrahedra which is in general agreement with the observation of predominently antimony tetramers at T > 300 K. (author). 16 refs, 2 figs

  14. Energy-momentum density of graphite by electron-momentum spectroscopy

    International Nuclear Information System (INIS)

    Vos, M.; Fang, Z.; Canney, S.; Kheifets, A.; McCarthy, I.E.; Weigold, E.

    1996-11-01

    The energy-resolved electron momentum density of graphite has been measured along a series of well-defined directions using electron momentum spectroscopy (EMS). This is the first measurement of this kind performed on a single-crystal target with a thoroughly controlled orientation which clearly demonstrates the different nature of the σ and π bands in graphite. Good agreement between the calculated density and the measured one is found, further establishing that fact that EMS yields more direct and complete information on the valence electronic structure that any other method. 12 refs., 2 figs

  15. Orbital momentum distribution and binding energies for the complete valence shell of molecular chlorine by electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; McCarthy, I.E.

    1986-10-01

    The complete valence shell binding energy spectrum (10-50 eV) of Cl 2 has been determined using electron momentum (binary (e,2e)) spectroscopy. The inner valence region, corresponding to 4σ u and 4σ g ionization, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects. These measurements are compared with the results of many-body calculations using Green's function and CI methods employing unpolarised as well as polarised wave functions. Momentum distributions, measured in both the outer and inner valence regions, are compared with calculations using a range of unpolarised and polarised wave functions. Computed orbital density maps in momentum and position space for oriented Cl 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  16. Valence photoelectron spectrum of KBr: Effects of electron correlation

    International Nuclear Information System (INIS)

    Calo, A.; Huttula, M.; Patanen, M.; Aksela, H.; Aksela, S.

    2008-01-01

    The valence photoelectron spectrum has been measured for molecular KBr. Experimental energies of the main and satellite structures have been compared with the results of ab initio calculations based on molecular orbital theory including configuration and multiconfiguration interaction approaches. Comparison between the experimental KBr spectrum and previously reported Kr valence photoelectron spectrum has also been performed in order to find out if electron correlation is of the same importance in the valence ionized state of KBr as in the corresponding state of Kr

  17. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Holland, D.M.P., E-mail: david.holland@stfc.ac.uk [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Shaw, D.A. [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Stener, M.; Decleva, P. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); CNR-IOM, Trieste (Italy); Coriani, S. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); Aarhus Institute of Advanced Studies, Aarhus University, 8000 Aarhus C (Denmark)

    2016-09-30

    Highlights: • The valence shell photoabsorption spectrum of s-triazine has been measured. • Electronic structure calculated with TDDFT and coupled cluster approaches. • Assignments proposed for Rydberg and valence states. • Mixing between Rydberg and valence states important. - Abstract: The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e″ or 6e′ orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.

  18. 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: sekhar@iopb.res.in [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India)

    2016-12-15

    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.

  19. Features of the core-valence luminescence and electron energy band structure of A1-xCsxCaCl3 (A = K,Rb) crystals

    International Nuclear Information System (INIS)

    Chornodolskyy, Ya; Stryganyuk, G; Syrotyuk, S; Voloshinovskii, A; Rodnyi, P

    2007-01-01

    From luminescence spectroscopy of CsCaCl 3 , Rb 1-x Cs x CaCl 3 and K 1-x Cs x CaCl 3 crystals, we have found evidence for intrinsic and impurity core-valence luminescence due to the radiative recombination of valence electrons with the holes of intrinsic or impurity 5p Cs + core states. The structural similarity of core-valence luminescence spectra has been revealed for the A 1-x Cs x CaCl 3 (A = K,Rb) crystals investigated. The electron energy structure of the CsCaCl 3 crystal has been calculated using the pseudopotential approach taking into account the gradient corrections for the exchange-correlation energy. The calculated density of the electronic states of CsCaCl 3 has been compared with corresponding parameters obtained from the analysis of core-valence luminescence spectra

  20. Time-resolved imaging of purely valence-electron dynamics during a chemical reaction

    DEFF Research Database (Denmark)

    Hockett, Paul; Bisgaard, Christer Z.; Clarkin, Owen J.

    2011-01-01

    Chemical reactions are manifestations of the dynamics of molecular valence electrons and their couplings to atomic motions. Emerging methods in attosecond science can probe purely electronic dynamics in atomic and molecular systems(1-6). By contrast, time-resolved structural-dynamics methods...... such as electron(7-10) or X-ray diffraction(11) and X-ray absorption(12) yield complementary information about the atomic motions. Time-resolved methods that are directly sensitive to both valence-electron dynamics and atomic motions include photoelectron spectroscopy(13-15) and high-harmonic generation(16......,17): in both cases, this sensitivity derives from the ionization-matrix element(18,19). Here we demonstrate a time-resolved molecular-frame photoelectron-angular-distribution (TRMFPAD) method for imaging the purely valence-electron dynamics during a chemical reaction. Specifically, the TRMFPADs measured during...

  1. Investigation of electron momentum distributions for outer valence orbitals of trichlorofluoromethane by (e, 2e) electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Zhou, L.X.; Shan, X.; Chen, X.J.; Yin, X.F.; Zhang, X.H.; Xu, C.K.; Wei, Z.; Xu, K.Z.

    2006-01-01

    The binding energy spectra and electron momentum distributions for the outer valence orbitals of trichlorofluoromethane (CFCl 3 ) have been measured by binary (e, 2e) electron momentum spectroscopy (EMS) at an impact energy of 1200 eV + binding energy. The experimental electron momentum profiles are compared with Hartree-Fock and density functional theory (DFT) calculations with different-sized basis sets. Generally, the DFT calculations employing B3LYP functional with large basis sets of AUG-cc-pVDZ and AUG-cc-pVTZ give better description of the experimental results. But for 3e orbital, all the theoretical calculations underestimate the experiment, which is probably due to the distorted-wave effect that often occurs in π*-like molecular orbital

  2. X-ray electron density distribution of GaAs

    International Nuclear Information System (INIS)

    Pietsch, U.

    1986-01-01

    Using ten X-ray structure amplitudes of strong reflections and nine weak reflections both, the valence electron and the difference electron density distribution of GaAs, are calculated. The experimental data are corrected for anomalous dispersion using a bond charge model. The calculated plots are compared with up to now published band structure-based and semiempirically calculated density plots. Taking into account the experimental data of germanium, measured on the same absolute scale, the difference density between GaAs and Ge is calculated. This exhibits the charge transfer between both the f.c.c.-sublattices as well as both, the shift and the decrease of the bond charge, quite closely connected to the theoretical results published by Baur et al. (author)

  3. Valence electron momentum distributions in cadmium

    International Nuclear Information System (INIS)

    Frost, L.; Weigold, E.; Mitroy, J.

    1982-08-01

    The valence 5s and 4d electron momentum distributions in cadmium have been measured using noncoplanar symmetric (e, 2e) electron coincidence spectroscopy at a total energy of 1200eV. They are in close agreement with Hartree-Fock momentum distributions both in shape and relative magnitudes. Some satellite lines of very low intensity have been detected. A CI calculation of the Cd ground state and several Cd + ion states has been carried out to predict cross reactions for the ground state and various satellite transitions. The predictions are in agreement with the data

  4. X-ray electron charge density distribution in silicon

    International Nuclear Information System (INIS)

    Pietsch, U.

    1986-01-01

    During the last two years new highly accurate X-ray structure amplitudes for silicon have been published. Also the scattering phases of some 'forbidden' reflections have been determined using the X-ray three-beam case. This allows the construction of most precise valence and difference electron density plots and the comparison with those calculated on the basis of the Aldret-Hart X-ray pendelloesung data or theoretically. The density plots are discussed in details of both, the bond and the atomic site. The contributions of various Fourier components and the influence of different temperature factors on the difference density are studied. (author)

  5. Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

    Science.gov (United States)

    Van Kuiken, Benjamin E; Valiev, Marat; Daifuku, Stephanie L; Bannan, Caitlin; Strader, Matthew L; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of Ru(II) and Ru(III) complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6](4-) and Ru(II) polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5M(II)-CN-Ru(III)(NH3)5](-) (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  6. Core-electron binding energies from self-consistent field molecular orbital theory using a mixture of all-electron real atoms and valence-electron model atoms

    International Nuclear Information System (INIS)

    Quinn, C.M.; Schwartz, M.E.

    1981-01-01

    The chemistry of large systems such as clusters may be readily investigated by valence-electron theories based on model potentials, but such an approach does not allow for the examination of core-electron binding energies which are commonly measured experimentally for such systems. Here we merge our previously developed Gaussian based valence-electron model potential theory with all-electron ab initio theory to allow for the calculation of core orbital binding energies when desired. For the atoms whose cores are to be examined, we use the real nuclear changes, all of the electrons, and the appropriate many-electron basis sets. For the rest of the system we use reduced nuclear charges, the Gaussian based model potentials, only the valence electrons, and appropriate valence-electron basis sets. Detailed results for neutral Al 2 are presented for the cases of all-electron, mixed real--model, and model--model SCF--MO calculations. Several different all-electron and valence electron calculations have been done to test the use of the model potential per se, as well as the effect of basis set choice. The results are in all cases in excellent agreement with one another. Based on these studies, a set of ''double-zeta'' valence and all-electron basis functions have been used for further SCF--MO studies on Al 3 , Al 4 , AlNO, and OAl 3 . For a variety of difference combinations of real and model atoms we find excellent agreement for relative total energies, orbital energies (both core and valence), and Mulliken atomic populations. Finally, direct core-hole-state ionic calculations are reported in detail for Al 2 and AlNO, and noted for Al 3 and Al 4 . Results for corresponding frozen-orbital energy differences, relaxed SCF--MO energy differences, and relaxation energies are in all cases in excellent agreement (never differing by more than 0.07 eV, usually by somewhat less). The study clearly demonstrates the accuracy of the mixed real--model theory

  7. Surface-site-selective study of valence electronic structures of clean Si(100)-2x1 using Si-L23VV Auger electron-Si-2p photoelectron coincidence spectroscopy

    International Nuclear Information System (INIS)

    Kakiuchi, Takuhiro; Nagaoka, Shinichi; Hashimoto, Shogo; Fujita, Narihiko; Tanaka, Masatoshi; Mase, Kazuhiko

    2010-01-01

    Valence electronic structures of a clean Si(100)-2x1 surface are investigated in a surface-site-selective way using Si-L 23 VV Auger electron-Si-2p photoelectron coincidence spectroscopy. The Si-L 23 VV Auger electron spectra measured in coincidence with Si-2p photoelectrons emitted from the Si up-atoms or Si 2nd-layer of Si(100)-2x1 suggest that the position where the highest density of valence electronic states located in the vicinity of the Si up-atoms is shifted by 0.8 eV towards lower binding energy relative to that in the vicinity of the Si 2nd-layer. Furthermore, the valence band maximum in the vicinity of the Si up-atoms is indicated to be shifted by 0.1 eV towards lower binding energy relative to that in the vicinity of the Si 2nd-layer. These results are direct evidence of the transfer of negative charge from the Si 2nd-layer to the Si up-atoms. (author)

  8. Measurement of valence band structure in arbitrary dielectric films

    International Nuclear Information System (INIS)

    Uhm, Han S.; Choi, Eun H.

    2012-01-01

    A new way of measuring the band structure of various dielectric materials using the secondary electron emission from Auger neutralization of ions is introduced. The first example of this measurement scheme is the magnesium oxide (MgO) films with respect to the application of the films in the display industries. The density of state in the valence bands of MgO film and MgO film with a functional layer (FL) deposited over a dielectric surface reveals that the density peak of film with a FL is considerably less than that of film, thereby indicating a better performance of MgO film with functional layer in display devices. The second example of the measurement is the boron-zinc oxide (BZO) films with respect to the application of the films to the development of solar cells. The measurement of density of state in BZO film suggests that a high concentration of boron impurity in BZO films may enhance the transition of electrons and holes through the band gap from the valence to the conduction band in zinc oxide crystals; thereby improving the conductivity of the film. Secondary electron emission by the Auger neutralization of ions is highly instrumental for the determination of the density of states in the valence band of dielectric materials.

  9. Hole energy and momentum distributions in valence bands

    International Nuclear Information System (INIS)

    Laan, G. van der.

    1982-01-01

    In order to understand the electrical and magnetic properties of solids, the knowledge of the density of states and the dispersion relation of the valence bands is indispensable. This thesis offers some alternative methods to obtain information about the nature of the valence band. Part A deals with the energy distribution of the photoelectrons. A simple model, which explains the core hole satellite structure in compounds with large correlation effects between the valence band holes and the created photo-hole, is outlined. CuCl, CuX 2 (X = F Cl and Br) are studied, by photoemission and Auger electron spectroscopies in determining the valence band properties. Part B deals with the simultaneous measurement of the energy and the wave vector of the emitted electrons. A practical example is given for the determination of the dispersion relation in copper. The measurements of a surface resonance band and the distribution of the secondary electrons are also reported. (Auth.)

  10. Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations.

    Science.gov (United States)

    Saito, Norio; Cordier, Stéphane; Lemoine, Pierric; Ohsawa, Takeo; Wada, Yoshiki; Grasset, Fabien; Cross, Jeffrey S; Ohashi, Naoki

    2017-06-05

    The electronic and crystal structures of Cs 2 [Mo 6 X 14 ] (X = Cl, Br, I) cluster-based compounds were investigated by density functional theory (DFT) simulations and experimental methods such as powder X-ray diffraction, ultraviolet-visible spectroscopy, and X-ray photoemission spectroscopy (XPS). The experimentally determined lattice parameters were in good agreement with theoretically optimized ones, indicating the usefulness of DFT calculations for the structural investigation of these clusters. The calculated band gaps of these compounds reproduced those experimentally determined by UV-vis reflectance within an error of a few tenths of an eV. Core-level XPS and effective charge analyses indicated bonding states of the halogens changed according to their sites. The XPS valence spectra were fairly well reproduced by simulations based on the projected electron density of states weighted with cross sections of Al K α , suggesting that DFT calculations can predict the electronic properties of metal-cluster-based crystals with good accuracy.

  11. Development of wave length-dispersive soft x-ray emission spectrometers for transmission electron microscopes - an introduction of valence electron spectroscopy for transmission electron microscopy

    International Nuclear Information System (INIS)

    Terauchi, Masami; Koike, Masato; Fukushima, Kurio; Kimura, Atsushi

    2010-01-01

    Two types of wavelength-dispersive soft X-ray spectrometers, a high-dispersion type and a conventional one, for transmission electron microscopes were constructed. Those spectrometers were used to study the electronic states of valence electrons (bonding electrons). Both spectrometers extended the acceptable energy regions to higher than 2000 eV. The best energy resolution of 0.08 eV was obtained for an Al L-emission spectrum by using the high-dispersion type spectrometer. By using the spectrometer, C K-emission of carbon allotropes, Cu L-emission of Cu 1-x Zn x alloys and Pt M-emission spectra were presented. The FWHM value of 12 eV was obtained for the Pt Mα-emission peak. The performance of the conventional one was also presented for ZnS and a section specimen of a multilayer device. W-M and Si-K emissions were clearly resolved. Soft X-ray emission spectroscopy based on transmission electron microscopy (TEM) has an advantage for obtaining spectra from a single crystalline specimen with a defined crystal setting. As an example of anisotropic soft X-ray emission, C K-emission spectra of single crystalline graphite with different crystal settings were presented. From the spectra, density of states of π- and σ-bondings were separately derived. These results demonstrated a method to analyse the electronic states of valence electrons of materials in the nanometre scale based on TEM. (author)

  12. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  13. Coincidence Doppler broadening study on hydrocarbons with pi and sigma valence electrons: positronium correction

    International Nuclear Information System (INIS)

    Djourelov, N.; Suzuki, T.; Yu, R.S.; Ito, Y.

    2005-01-01

    The coincidence Doppler broadening (CDB) technique was applied to study the electron momentum distribution in anthracene, diphenyl, naphthalene, and polystyrene. A method for separation of the positron and positronium (Ps) components from the Doppler-broadened annihilation line (DBAL) was developed further to be applicable to hydrocarbons with different π and σ valence electron distributions. This method allows extraction of the electron momentum distribution (EMD) from DBAL for samples when Ps formation occurs. The annihilation on π valence electrons was detected as broadening of the EMD compared to that obtained for a polymer sample only with σ valence electrons. The broadening appeared as a significant change in the shape of the CDB ratio of the corresponding positronium-corrected curves: a slight enhancement above the unity line in the low-momentum region and a drop in the momentum region, 10-20x10 -3 m o c

  14. Electron momentum density and Compton profile by a semi-empirical approach

    Science.gov (United States)

    Aguiar, Julio C.; Mitnik, Darío; Di Rocco, Héctor O.

    2015-08-01

    Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental Compton profile to fit an analytical expression for the momentum densities of the valence electrons. This expression is similar to a Fermi-Dirac distribution function with two parameters, one of which coincides with the ground state kinetic energy of the free-electron gas and the other resembles the electron-electron interaction energy. In the proposed scheme conduction electrons are neither completely free nor completely bound to the atomic nucleus. This procedure allows us to include correlation effects. We tested the approach for all metals with Z=3-50 and showed the results for three representative elements: Li, Be and Al from high-resolution experiments.

  15. Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

    Science.gov (United States)

    Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

    2011-03-01

    The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

  16. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  17. Communication: Investigation of the electron momentum density distribution of nanodiamonds by electron energy-loss spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Zhenbao; Yang, Bing; Lin, Yangming; Su, Dangsheng, E-mail: dssu@imr.ac.cn [Shenyang National Laboratory of Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Wenhua Road 72, Shenyang 110016 (China)

    2015-12-07

    The electron momentum distribution of detonation nanodiamonds (DND) was investigated by recording electron energy-loss spectra at large momentum transfer in the transmission electron microscope (TEM), which is known as electron Compton scattering from solid (ECOSS). Compton profile of diamond film obtained by ECOSS was found in good agreement with prior photon experimental measurement and theoretical calculation that for bulk diamond. Compared to the diamond film, the valence Compton profile of DND was found to be narrower, which indicates a more delocalization of the ground-state charge density for the latter. Combining with other TEM characterizations such as high-resolution transmission electron spectroscopy, diffraction, and energy dispersive X-ray spectroscopy measurements, ECOSS was shown to be a great potential technique to study ground-state electronic properties of nanomaterials.

  18. Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation.

    Science.gov (United States)

    Chirayath, V A; Callewaert, V; Fairchild, A J; Chrysler, M D; Gladen, R W; Mcdonald, A D; Imam, S K; Shastry, K; Koymen, A R; Saniz, R; Barbiellini, B; Rajeshwar, K; Partoens, B; Weiss, A H

    2017-07-13

    Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.

  19. Electronic structures and valence band splittings of transition metals doped GaNs

    International Nuclear Information System (INIS)

    Lee, Seung-Cheol; Lee, Kwang-Ryeol; Lee, Kyu-Hwan

    2007-01-01

    For a practical viewpoint, presence of spin splitting of valence band in host semiconductors by the doping of transition metal (TM) ions is an essential property when designing a diluted magnetic semiconductors (DMS) material. The first principle calculations were performed on the electronic and magnetic structure of 3d transition metal doped GaN. V, Cr, and Mn doped GaNs could not be candidates for DMS materials since most of their magnetic moments is concentrated on the TM ions and the splittings of valence band were negligible. In the cases of Fe, Co, Ni, and Cu doped GaNs, on the contrary, long-ranged spin splitting of valence band was found, which could be candidates for DMS materials

  20. Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  1. A theoretical and (e,2e) experimental investigation into the complete valence electronic structure of (1.1.1) propellane

    Energy Technology Data Exchange (ETDEWEB)

    Adcock, W.; Clark, C.I. [Flinders Univ. of South Australia, Bedford Park, SA (Australia); Brunger, M.J.; McCarthy, I.E. [Flinders Univ. of South Australia, Bedford Park, SA (Australia). School of Physical Sciences; Michalewicz, M.T. [CSIRO, Carlton, VIC (Australia). Division of Information Technology; Von Niessen, W. [Technische Univ., Braunschweig (Germany). Institute fur Physikalische and Theoretische Chemie; Weigold, E. [Australian National Univ., Canberra, ACT (Australia). Inst. of Advanced Studies; Winkler, D.A. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Clayton, VIC (Australia). Div. of Chemical Physics

    1996-08-01

    The first comprehensive electronic structural study of the complete valence shell of [1.1.1] propellane is reported. Binding energy spectra were measured in the energy regime 3.5-46.5 eV over a range of different target electron momentum so that individual orbital momentum profiles could also be determined. These binding energy spectra were collected using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1000 eV, with a coincidence energy resolution of 1.38 eV and a momentum resolution of about 0.1 a.u. The experimental orbital electron momentum profiles are compared with those calculated in the plane wave impulse approximation (PWIA) using both a triple zeta plus polarisation level SCF wavefunction and a further 13 basis sets as calculated using Density Functional Theory (DFT). A critical comparison between the experimental an theoretical momentum distributions (MDs) allows to determine the optimum wavefunction for [1.1.1]propellane. In general, the level of agreement between the experimental and theoretical MDs for the optimum wavefunction for all of the respective valence orbitals was very good. The determination of this wavefunction then allowed to derive the chemically interesting molecular properties of [1.1.1]propellane. These include infrared spectra, bond lengths, bond orders, electron densities and many others. A summary of these results and a comparison of them with the previous results of other workers is presented with the level of agreement typically being good. In particular, the existence of the C1-C3 bridging bond with a bond order of 0.70 was confirmed. 59 refs., 4 tabs., 11 figs.

  2. Valence electronic structure of tantalum carbide and nitride

    Institute of Scientific and Technical Information of China (English)

    FAN; ChangZeng

    2007-01-01

    The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.……

  3. Valence electronic structure of tantalum carbide and nitride

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.

  4. Studies on the valence electronic structure of Fe and Ni in FexNi1−x ...

    Indian Academy of Sciences (India)

    structure of Fe and Ni in various Fex Ni1−x alloys. Since Kβ-to-Kα X-ray intensity ratio has been reported [2–7] to be a sensitive physical parameter to investigate the changes in the valence electronic structure of 3d-transition metals [2], we have undertaken the study of the valence electronic structure of Fe and Ni in the Fex ...

  5. Electron density distribution in ferromagnetic nickel: A γ -ray diffraction study

    Science.gov (United States)

    Jauch, W.; Reehuis, M.

    2008-12-01

    High-accuracy single-crystal structure factors, complete up to sinθ/λ=1.9Å-1 , have been measured from ferromagnetic nickel at 295 K using 316.5-keV gamma radiation. The experimental uncertainty of the structure factors is of the order of 10 millielectrons per atom for all data. A detailed description of the electron density distribution is presented in terms of a multipolar atomic deformation model. Achievement of a reliable Debye-Waller factor is of vital importance in this context. The charge asphericity is due to an excess eg orbital occupancy of 43.4(2)%. The 3d shell in the metal is contracted by 2.07(5)% relative to the free atom. The results are discussed and compared with earlier experimental and theoretical works. In contrast to bcc Cr and Fe, solid-state effects are less pronounced in fcc Ni. Clear disentanglement between the 3d and 4s valence electrons could be accomplished for the first time. The general expectation that the number of 3d electrons in the metal should be increased as compared to the atom was confirmed in the case of iron by combining spin and charge-density data. In the case of nickel, it is rejected as revealed by the γ -ray data alone. Only with the d8 configuration, consistency is achieved between observed and refined mosaic widths of the sample crystal. A 3d8 configuration implies that the majority-spin d band cannot be full. Strong support is lent to a localized atomic character of the valence electrons.

  6. Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB{sub 2} compound by increased valence electron concentration

    Energy Technology Data Exchange (ETDEWEB)

    Surucu, Gokhan, E-mail: g_surucu@yahoo.com [Ahi Evran University, Department of Electric and Energy, 40100, Kirsehir (Turkey); Gazi University, Photonics Application and Research Center, 06500, Ankara (Turkey); Kaderoglu, Cagil [Ankara University, Department of Engineering Physics, 06100, Ankara (Turkey); Deligoz, Engin; Ozisik, Haci [Aksaray University, Department of Physics, 68100, Aksaray (Turkey)

    2017-03-01

    First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W{sub 1−x}Ru{sub x}B{sub 2}) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W{sub 0.3}Ru{sub 0.7}B{sub 2} has been found as the most stable one due to the formation energy and band filling theory calculations. Moreover, the band structures and partial density of states (PDOS) have been computed for each x composition. After obtaining the elastic constants for all x compositions, the secondary results such as Bulk modulus, Young’s modulus, Poisson’s ratio, Shear modulus, and Vickers Hardness of polycrystalline aggregates have been derived and the relevant mechanical properties have been discussed. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young’s and Shear moduli. - Highlights: • Effects of Ru substitution in WB{sub 2} using increased valence electron concentration. • Structural, electronic, mechanic and elastic properties for increasing Ru content. • Considered alloys are incompressible, brittle, stiffer and high hard materials.

  7. The valence electron structure and property analysis of TiC

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The valence electron structure of TiC was calculated by using the empirical electron theory of solids and molecules. The calculated results show that with the increase of temperature the number of common electrons of TiC increases, which indicates that TiC has a good thermal sta-bility; and there exists a close relationship between hardness and brittleness of TiC. According to the number of lattice electrons, the differences among the crystals with different structures can be explained qualitatively. Using the "bond- strengthening factor", the differences of hardness among the crystals with different structures can also be qualitatively explained to some extent.

  8. Variation of sigma-hole magnitude with M valence electron population in MX(n)Y(4-n) molecules (n = 1-4; M = C, Si, Ge; X, Y = F, Cl, Br).

    Science.gov (United States)

    McDowell, Sean A C; Joseph, Jerelle A

    2014-01-14

    Sigma holes are described as electron-deficient regions on atoms, particularly along the extension of covalent bonds, due to non-uniform electron density distribution on the surface of these atoms. A computational study of MX(n)Y(4-n) molecules (n = 1-4; M = C, Si, Ge; X, Y = F, Cl, Br) was undertaken and it is shown that the relative sigma hole potentials on M due to X-M and Y-M can be adequately explained in terms of the variation in the valence electron population of the central M atom. A model is proposed for the depletion of the M valence electron population which explains the trends in sigma hole strengths, especially those that cannot be accounted for solely on the basis of relative electronegativities.

  9. Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms

    International Nuclear Information System (INIS)

    Thierfelder, C.; Schwerdtfeger, P.

    2010-01-01

    We present quantum electrodynamic (QED) calculations within the picture of bound-state QED for the frequency-dependent Breit interaction between electrons, the vacuum polarization, and the electron self-energy correction starting from the Dirac-Coulomb Hamiltonian for the ionization potentials of the group 1, 2, 11, 12, 13, and 18 elements of the periodic table, and down to the superheavy elements up to nuclear charge Z=120. The results for the s-block elements are in very good agreement with earlier studies by Labzowsky et al. [Phys. Rev. A 59, 2707 (1999)]. We discuss the influence of the variational versus perturbative treatment of the Breit interaction for valence-space ionization potentials. We argue that the lowest-order QED contributions become as important as the Breit interaction for ionization potentials out of the valence s shell.

  10. Direct Visualization of Valence Electron Motion Using Strong-Field Photoelectron Holography

    Science.gov (United States)

    He, Mingrui; Li, Yang; Zhou, Yueming; Li, Min; Cao, Wei; Lu, Peixiang

    2018-03-01

    Watching the valence electron move in molecules on its intrinsic timescale has been one of the central goals of attosecond science and it requires measurements with subatomic spatial and attosecond temporal resolutions. The time-resolved photoelectron holography in strong-field tunneling ionization holds the promise to access this realm. However, it remains to be a challenging task hitherto. Here we reveal how the information of valence electron motion is encoded in the hologram of the photoelectron momentum distribution (PEMD) and develop a novel approach of retrieval. As a demonstration, applying it to the PEMDs obtained by solving the time-dependent Schrödinger equation for the prototypical molecule H2+ , the attosecond charge migration is directly visualized with picometer spatial and attosecond temporal resolutions. Our method represents a general approach for monitoring attosecond charge migration in more complex polyatomic and biological molecules, which is one of the central tasks in the newly emerging attosecond chemistry.

  11. Relation between plasmons and the valence-band density-of-states in polymethylmethacrylate - influence of ion irradiation on damage selectivity

    International Nuclear Information System (INIS)

    Moliton, J.P.; Jussiaux, C.; Trigaud, T.; Lazzaroni, R.; Lhost, O.; Bredas, J.L.; Kihn, Y.; Sevely, J.

    1996-01-01

    A physical model is presented that aims at rationalizing the selectivity of bond breakage observed when polymethylmethacrylate is irradiated by ions in the 10-500 keV energy range. This model, previously proposed by Brandt and Ritchie, is based on electronic collective effects. The coupling between the pure plasma oscillation at omega(p) and the oscillation of free electrons at [omega(k0)(2)](1/2) makes the whole electronic population resonant at the frequency omega(rp) = (omega(p)(2) + [omega(k0)(2)])(1/2). By computing the valence-band density of states, we calculate [omega(k0)(2)] and then deduce the theoretical value of omega(rp). On the other hand, we provide an experimental measurement of omega(rp) and study its dependence on ion fluence by electron-energy-loss spectroscopy. The validity of the model of Brandt and Ritchie is then discussed in the light of both theoretical and experimental data. (author)

  12. Valencies of the lanthanides

    OpenAIRE

    Johnson, David A.; Nelson, Peter G.

    2018-01-01

    The valencies of the lanthanides vary more than was once thought. In addition to valencies associated with a half-full shell, there are valencies associated with a quarter- and three-quarter-full shell. This can be explained on the basis of Slater’s theory of many-electron atoms. The same theory explains the variation in complexing constants in the trivalent state (the “tetrad effect”). Valency in metallic and organometallic compounds is also discussed.

  13. Influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum

    International Nuclear Information System (INIS)

    Polasik, M; Koziol, K; Slabkowska, K; Czarnota, M; Pajek, M

    2009-01-01

    Extensive multiconfiguration Dirac-Fock (MCDF) calculations with the inclusion of the transverse (Breit) interaction and QED corrections have been carried out on molybdenum to explain the dependence of the structure of Lα 1,2 and Lβ 1 lines on the changes in configurations of the valence electrons belonging to two different configuration types: three open-shell 4d 6-r 5s r (r = 2,1,0) configurations and one closed-shell 4d 4 3/2 5s 2 configuration. It has been found that the MCDF predictions for open-shell valence configurations (4d 4 5s 2 , 4d 5 5s 1 , 4d 6 5s 0 ) much better reproduce observed structure of Lα 1,2 lines in X-ray spectra of molybdenum than closed-shell 4d 4 3/2 5s 2 valence configuration. The influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum is noticeable. Moreover, the observation of the shapes of L-X-ray spectra seems to be very good method to investigate the changes of the valence electronic configuration caused by the chemical environment.

  14. Surface-site-selective study of valence electronic states of a clean Si(111)-7x7 surface using Si L23VV Auger electron and Si 2p photoelectron coincidence measurements

    International Nuclear Information System (INIS)

    Kakiuchi, Takuhiro; Tahara, Masashi; Nagaoka, Shin-ichi; Hashimoto, Shogo; Fujita, Narihiko; Tanaka, Masatoshi; Mase, Kazuhiko

    2011-01-01

    Valence electronic states of a clean Si(111)-7x7 surface are investigated in a surface-site-selective way using high-resolution coincidence measurements of Si pVV Auger electrons and Si 2p photoelectrons. The Si L 23 VV Auger electron spectra measured in coincidence with energy-selected Si 2p photoelectrons show that the valence band at the highest density of states in the vicinity of the rest atoms is shifted by ∼0.95 eV toward the Fermi level (E F ) relative to that in the vicinity of the pedestal atoms (atoms directly bonded to the adatoms). The valence-band maximum in the vicinity of the rest atoms, on the other hand, is shown to be shifted by ∼0.53 eV toward E F relative to that in the vicinity of the pedestal atoms. The Si 2p photoelectron spectra of Si(111)-7x7 measured in coincidence with energy-selected Si L 23 VV Auger electrons identify the topmost surface components, and suggest that the dimers and the rest atoms are negatively charged while the pedestal atoms are positively charged. Furthermore, the Si 2p-Si L 23 VV photoelectron Auger coincidence spectroscopy directly verifies that the adatom Si 2p component (usually denoted by C 3 ) is correlated with the surface state just below E F (usually denoted by S 1 ), as has been observed in previous angle-resolved photoelectron spectroscopy studies.

  15. The electronic density of states of disordered compounds

    International Nuclear Information System (INIS)

    Geertsma, W.; Dijkstra, J.

    1984-11-01

    Recently, the electronic properties of liquid alkali (Li, Na, K, Rb, Cs)-group IV (Si, Ge, Sn, Pb) alloys have been discussed by the present authors using a tight-binding model. Only anion orbitals (= group IV) are taken into account. Disorder is described by a pseudo lattice, which takes into account local coordination in one of the sublattices (cation or anion) only. In the first part of this paper it is shown that this approximation is consistent with the usual valence rules used by structural chemists for crystalline structures. In the second part of the paper the solutions for the density of states of the tight-binding Hamiltonian are studied for a number of pseudolattices. The infinite set of Green function equations is solved by using the effective transfer method, which replaces the famous Block condition. It is shown that such a model can explain the formation of bandgaps in disordered systems. By choosing the proper smallest cluster(s) of transfer loops to model the real structure by a pseudolattice, a density of states is obtained which represents properly that of the corresponding crystalline structure. Structures reminiscent to those caused by van Hove singularities already appear in the electronic density of states when relatively small cluster(s) of transfer loops are used. The approach outlined in this paper is capable of describing the electronic density of states due to various degrees of local order in a sublattice. Some of the peculiarities occurring in the solution of the density of states of certain pseudolattices, such as poles outside the band, are discussed in an appendix. (author)

  16. Valence change in rare earth semiconductors in many-impurity Anderson model

    International Nuclear Information System (INIS)

    Kocharyan, A.N.

    1986-01-01

    Green functions averaged over point impurity localization are found out in the simplest many-impurity model of rare earth semiconductor taking into account local Coulomb repulsion and hybridization of s- and f-electrons. Analytical expressions for s- and f-electron states density are obtained in the appoximation linear in can centration. Behaviour of a state density nearly the continuous spectrum edge and in the vicinity of the f-level is studied as a function of electron parameters. A comparison with the Anderson one-impurity model is performed. It is shown that essential energy spectrum conversion occurs in the case of a great number of impurities close to the continuous spectrum. Continuous spectrum boundaries are found out, and conditions are defined, at which the forbidden energy gap occurs in the continuous spectrum nearly a f-level. Effect of the coherent conversion of spectrum on behaviour of valence in changing f-level position is analyzed. It is shown that in the lack of electron-lattice interaction the phase transition with valence change occurs in a smooth manner as in the model with strictly periodic Andersen lattice

  17. Electronic structure investigation of oxidized aluminium films with electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Guo, X.; Canney, S.; Kheifets, A.S.; Vos, M.; Fang, Z.; Utteridge, S.; McCarthy, I.E.; Weigold, E.

    1996-09-01

    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 α-A1 2 O 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

  18. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  19. Core and valence level photoemission and photoabsorption study of icosahedral Al-Pd-Mn quasicrystals

    International Nuclear Information System (INIS)

    Horn, K; Theis, W; Paggel, J J; Barman, S R; Rotenberg, E; Ebert, Ph; Urban, K

    2006-01-01

    The electronic structure of quasicrystalline Al-Pd-Mn is investigated by means of valence and core level photoelectron spectroscopy. Variations of the photoionization cross section in the constituents' valence electronic levels as a function of photon energy are used to identify contributions from the different atomic species, in particular near the Pd 4d Cooper minimum. Resonant photoemission at the Mn 2p absorption edge shows the contribution of the Mn 3d states to the density of states in a region near the Fermi level. The asymmetry of Pd 3d and Mn 2p core level photoemission lines, and its difference for emission from metallic and quasicrystalline phases, are utilized to infer the contributions of the different constituents to the density of states at the Fermi level

  20. Electronic states of thiophene/phenylene co-oligomers: Extreme-ultra violet excited photoelectron spectroscopy observations and density functional theory calculations

    International Nuclear Information System (INIS)

    Kawaguchi, Yoshizo; Sasaki, Fumio; Mochizuki, Hiroyuki; Ishitsuka, Tomoaki; Tomie, Toshihisa; Ootsuka, Teruhisa; Watanabe, Shuji; Shimoi, Yukihiro; Yamao, Takeshi; Hotta, Shu

    2013-01-01

    We have investigated electronic states in the valence electron bands for the thin films of three thiophene/phenylene co-oligomer (TPCO) compounds, 2,5-bis(4-biphenylyl)thiophene (BP1T), 1,4-bis(5-phenylthiophen-2-yl)benzene (AC5), and 1,4-bis{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}benzene (AC5-CF 3 ), by using extreme-UV excited photoelectron spectroscopy (EUPS). By comparing both EUPS spectra and secondary electron spectra between AC5 and AC5-CF 3 , we confirm that CF 3 substitution to AC5 deepens valence states by 2 eV, and increases the ionization energy by 3 eV. From the cut-off positions of secondary electron spectra, the work functions of AC5, AC5-CF 3 , and BP1T are evaluated to be 3.8 eV, 4.8 eV, and 4.0 eV, respectively. We calculate molecular orbital (MO) energy levels by the density functional theory and compare results of calculations with those of experiments. Densities of states obtained by broadening MO levels well explain the overall features of experimental EUPS spectra of three TPCOs.

  1. Multiplet effects in the electronic structure of intermediate-valence compounds

    DEFF Research Database (Denmark)

    Thunström, P.; Di Marco, I.; Grechnev, A.

    2009-01-01

    We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a g...... a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted....

  2. Tunneling emission of electrons from semiconductors' valence bands in high electric fields

    International Nuclear Information System (INIS)

    Kalganov, V. D.; Mileshkina, N. V.; Ostroumova, E. V.

    2006-01-01

    Tunneling emission currents of electrons from semiconductors to vacuum (needle-shaped GaAs photodetectors) and to a metal (silicon metal-insulator-semiconductor diodes with a tunneling-transparent insulator layer) are studied in high and ultrahigh electric fields. It is shown that, in semiconductors with the n-type conductivity, the major contribution to the emission current is made by the tunneling emission of electrons from the valence band of the semiconductor, rather than from the conduction band

  3. Spin-dependent electron-phonon coupling in the valence band of single-layer WS2

    DEFF Research Database (Denmark)

    Hinsche, Nicki Frank; Ngankeu, Arlette S.; Guilloy, Kevin

    2017-01-01

    The absence of inversion symmetry leads to a strong spin-orbit splitting of the upper valence band of semiconducting single-layer transition-metal dichalchogenides such as MoS2 or WS2. This permits a direct comparison of the electron-phonon coupling strength in states that only differ by their spin....... Here, the electron-phonon coupling in the valence band maximum of single-layer WS2 is studied by first-principles calculations and angle-resolved photoemission. The coupling strength is found to be drastically different for the two spin-split branches, with calculated values of λK=0.0021 and 0.......40 for the upper and lower spin-split valence band of the freestanding layer, respectively. This difference is somewhat reduced when including scattering processes involving the Au(111) substrate present in the experiment but it remains significant, in good agreement with the experimental results....

  4. Electron momentum distributions and binding energies for the valence orbitals of hydrogen bromide and hydrogen iodide

    International Nuclear Information System (INIS)

    Brion, C.E.; McCarthy, I.E.; Suzuki, I.H.; Weigold, E.; Williams, G.R.J.; Bedford, K.L.; Kunz, A.B.; Weidman, R.

    1981-12-01

    The electron binding energy spectra and momentum distributions have been obtained for the valence orbitals of HBr and HI using noncoplanar symmetric electron coincidence spectroscopy at 1200eV. The weakly bonding inner valence ns orbitals, which have not been previously observed, have their spectroscopic (pole) strength severely split among a number of ion states. For HBr the strength of the main inner valence (ns) transition is 0.42 0.03 whereas for HI it is 0.37 0.04, in close agreement with that observed for the valence s orbitals of the corresponding isoelectronic inert gas atoms. The spectroscopic strength for the two outermost orbitals is found to be close to unity, in agreement with many body Green's function calculations. The measured momentum distributions are compared with several spherically averaged MO momentum distributions, as well as (for HBr) with a Green's function calculation of the generalized overlap amplitude (GOA). The GOA momentum distributions are in excellent agreement with the HBr data, both in shape and relative magnitude. Not all of the MO momentum distributions are in reasonable agreement with the data. Comparison is also made with the calculated momentum distributions for Kr, Br, Xe and I

  5. Soft-x-ray emission and the local p-type partial density of electronic states in Y2O3: Experiment and theory

    International Nuclear Information System (INIS)

    Mueller, D.R.; Ederer, D.L.; van Ek, J.; OBrien, W.L.; Dong, Q.Y.; Jia, J.; Callcott, T.A.

    1996-01-01

    Photon-excited yttrium M IV,V , and electron-excited oxygen K x-ray emission spectra for yttrium oxide are presented. It is shown that, as in the case of yttrium metal, the decay of M IV vacancies does not contribute substantially to the oxide M IV,V emission. The valence emission is interpreted in a one-electron picture as a measure of the local p-type partial density of states. The yttrium and oxygen valence emission bands are very similar and strongly resemble published photoelectron spectra. Using local-density approximation electronic structure calculations, we show that the broadening of the Y-4p signal in yttrium oxide relative to Y metal are due to two inequivalent yttrium sites in Y 2 O 3 . Features present in the oxide, but not the metal spectrum, are the result of overlap (hybridization) between the Y-4p wave function and states in the oxygen 2s subband. copyright 1996 The American Physical Society

  6. Valence configurations in 214Rn

    International Nuclear Information System (INIS)

    Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.

    1987-01-01

    Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)

  7. Orbital momentum distributions and binding energies for the complete valence shell of molecular iodine

    International Nuclear Information System (INIS)

    Grisogono, A.M.; Pascual, R.; Weigold, E.

    1988-03-01

    The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  8. Dimensionality and its effects upon the valence electronic structure of ordered metallic systems

    International Nuclear Information System (INIS)

    Tobin, J.G.

    1983-07-01

    The system c(10x2)Ag/Cu(001) was investigated with Angle-Resolved Photoemission (ARP), Low Energy Electron Diffraction (LEED) and Auger Electron Spectroscopy (AES). LEED and AES provided the calibration of a quartz microbalance used to measure the amount of silver evaporated onto the copper single crystal and also established the monolayer geometrical structure at one monolayer exposure. An off-normal ARP bandmapping study performed with polarized HeI and NeI radiation demonstrated the electronically two-dimensional nature of the silver d-bands at coverages of near one monolayer. The states at the surface Brillouin Zone center were assigned upon the basis of their polarization dependences and a structural model of hexagonal symmetry. A normal emission ARP experiment was performed at the Stanford Synchrotron Radiation Laboratory (SSRL) over the photon energy range of 6 to 32 eV. Data from it documented the evolution of the valence electronic structure of the silver overlayer from a two-dimensional hexagonal valence to a three-dimensional behavior converging towards that of bulk Ag(111). A structural study was attempted using the ARP technique of Normal Emission Photoelectron Diffraction over the photon energy range of 3.4 to 3.7 keV at SSRL, the results of which are inconclusive

  9. In search for an optimal methodology to calculate the valence electron affinities of temporary anions.

    Science.gov (United States)

    Puiatti, Marcelo; Vera, D Mariano A; Pierini, Adriana B

    2009-10-28

    Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and yielded correct electron affinity (EA) values by gradually decreasing the dielectric constant of the medium. In order to address the overall performance of the new methodology, to find the best conditions for stabilizing the valence state and to evaluate its scope and limitations, we gathered a pool of 60 molecules, 25 of them bearing the conventional valence state as the ground anion and 35 for which the lowest anion state found holds the extra electron in a diffuse orbital around the molecule (non valence state). The results obtained by testing this representative set suggest a very good performance for most species having an experimental EA less negative than -3.0 eV; the correlation at the B3LYP/6-311+G(2df,p) level being y = 1.01x + 0.06, with a correlation index of 0.985. As an alternative, the time dependent DFT (TD-DFT) approach was also tested with both B3LYP and PBE0 functionals. The methodology we proposed shows a comparable or better accuracy with respect to TD-DFT, although the TD-DFT approach with the PBE0 functional is suggested as a suitable estimate for species with the most negative EAs (ca.-2.5 to -3.5 eV), for which stabilization strategies can hardly reach the valence state. As an application, a pool of 8 compounds of key biological interest with EAs which remain unknown or unclear were predicted using the new methodology.

  10. Energy gaps, valence and conduction charge densities and optical properties of GaAs1‑xPx

    Science.gov (United States)

    Al-Hagan, O. A.; Algarni, H.; Bouarissa, N.; Alhuwaymel, T. F.; Ajmal Khan, M.

    2018-04-01

    The electronic structure and its derived valence and conduction charge distributions along with the optical properties of zinc-blende GaAs1‑xPx ternary alloys have been studied. The calculations are performed using a pseudopotential approach under the virtual crystal approximation (VCA) which takes into account the compositional disorder effect. Our findings are found to be generally in good accord with experiment. The composition dependence of direct and indirect bandgaps showed a clear bandgap bowing. The nature of the gap is found to depend on phosphorous content. The bonding and ionicity of the material of interest have been examined in terms of the anti-symmetric gap and charge densities. The variation in the optical constants versus phosphorous concentration has been discussed. The present investigation may give a useful applications in infrared and visible spectrum light emitters.

  11. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    DEFF Research Database (Denmark)

    Holland, D.M.P.; Shaw, D.A.; Stener, Mauro

    2016-01-01

    absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled...... cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important....

  12. Density functional study of electronic structure, elastic and optical properties of MNH2 (M=Li, Na, K, Rb)

    International Nuclear Information System (INIS)

    Babu, K Ramesh; Vaitheeswaran, G

    2014-01-01

    We report a systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH 2 , NaNH 2 , KNH 2 , and RbNH 2 . The ground state structural properties are calculated by using standard density functional theory, and also dispersion corrected density functional theory. We find that van der Waals interactions are dominant in LiNH 2 whereas they are relatively weak in other alkali metal amides. The calculated elastic constants show that all the compounds are mechanically stable and LiNH 2 is found to be a stiffer material among the alkali metal amides. The melting temperatures are calculated and follow the order RbNH 2 2 2 2 . The electronic band structure is calculated by using the Tran–Blaha modified Becke–Johnson potential and found that all the compounds are insulators, with a considerable band gap. The [NH 2 ] − derived states completely dominate in the entire valence band region while the metal atom states occupy the conduction band. The calculated band structure is used to analyze the different interband optical transitions occurring between valence and conduction bands. Our calculations show that these materials have considerable optical anisotropy. (paper)

  13. Valence band electronic structure of Ho-doped La0.67Ca0.33MnO3 using ultra-violet photoemission spectroscopy

    Science.gov (United States)

    Rout, S. K.; Mukharjee, R. N.; Mishra, D. K.; Roul, B. K.; Sekhar, B. R.; Dalai, M. K.

    2017-05-01

    In this manuscript we report the valence band electronic structure of Ho doped La0.67Ca0.33MnO3 using ultraviolet photoemission spectroscopy. We compared the density of states of La0.67Ca0.33MnO3, La0.67Ca0.3Ho0.03MnO3 and La0.64Ho0.03Ca0.33MnO3 near the Fermi level at various temperatures. Significant amount of changes have been observed at higher temperatures (220 K and 300 K) where the near Fermi level density of states increases with Ho doping into La0.67Ca0.33MnO3 indicating the enhancement of magnitude of change in metallicity (conductivity).

  14. Atomic contributions to the valence band photoelectron spectra of metal-free, iron and manganese phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Bidermane, I., E-mail: ieva.bidermane@physics.uu.se [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Institut des Nanosciences de Paris, UPMC Univ. Paris 06, CNRS UMR 7588, F-75005 Paris (France); Brumboiu, I.E. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Totani, R. [Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, I-67010 L’Aquila (Italy); Grazioli, C. [CNR-IOM, Laboratorio TASC, ss. 14 km. 163.5, Basovizza, 34149 Trieste (Italy); Departement of Chemical and Pharmaceutical Sciences, University of Trieste (Italy); Shariati-Nilsson, M.N.; Herper, H.C.; Eriksson, O.; Sanyal, B. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Ressel, B. [University of Nova Gorica, Vipavska Cesta 11c, 5270 Ajdovščina (Slovenia); Simone, M. de [CNR-IOM, Laboratorio TASC, ss. 14 km. 163.5, Basovizza, 34149 Trieste (Italy); Lozzi, L. [Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, I-67010 L’Aquila (Italy); Brena, B.; Puglia, C. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden)

    2015-11-15

    Highlights: • In detail comparison between the valence band structure of H{sub 2}Pc, FePc and MnPc. • Comparison between the gas phase samples and thin evaporated films on Au (1 1 1). • Detailed analysis of the atomic orbital contributions to the valence band features. • DFT/HSE06 study of the valence band electronic structure of H{sub 2}Pc, FePc and MnPc. - Abstract: The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H{sub 2}Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H{sub 2}Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.

  15. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

    2015-12-08

    Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

  16. Valence electron structure of cast iron and graphltization behaviour criterion of elements

    Institute of Scientific and Technical Information of China (English)

    刘志林; 李志林; 孙振国; 杨晓平; 陈敏

    1995-01-01

    The valence electron structure of common alloy elements in phases of cast iron is calculated- The relationship between the electron structure of alloy elements and equilibrium, non-equilibrium solidification and graphitization is revealed by defining the bond energy of the strongest bond in a phase as structure formation factor S. A criterion of graphitization behaviour of elements is advanced with the critical value of the structure formation factor of graphite and the n of the strongest covalent bond in cementite. It is found that this theory conforms to practice very well when the criterion is applied to the common alloy elements.

  17. Valence electronic structure of the indene molecule: Experiment vs. GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza, Trieste (Italy); Castellarin-Cudia, C.; Feyer, V.; Di Santo, G.; Goldoni, A. [Sincrotrone Trieste S.C.p.A., Basovizza, Trieste (Italy); Borghetti, P.; Sangaletti, L. [Dipartimento di Matematica e Fisica, Universita Cattolica del Sacro Cuore, Brescia (Italy)

    2011-04-15

    We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Electronic structure of ZrS{sub x}Se{sub 2-x} by density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ghafari, Ailakbar; Moustafa, Mohamed; Janowitz, Christoph; Dwelk, Helmut; Manzke, Recardo [Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Bouchani, Arash [Physics Department, Islamic Azad University, Kermanshah Branch (Iran, Islamic Republic of)

    2011-07-01

    The electronic properties of the ZrS{sub x}Se{sub 2-x} (x varies between zero and two) semiconductors have been calculated by density functional theory (using the Wien2K code) employing the full potential Hamiltonian within the Generalized Gradient Approximation (GGA) method. The results obtained for the end members of the series, i.e. ZrS{sub 2} and ZrSe{sub 2} reveal that the valence band maximum and conduction band minimum are located at {gamma} and between {gamma} and K respectively which is in agreement with our photoemission experimental data. Trends in the electronic structure for the whole substitution series are discussed.

  19. Optical and electronic properties of polyvinyl alcohol doped with pairs of mixed valence metal ions

    International Nuclear Information System (INIS)

    Bulinski, Mircea; Kuncser, Victor; Plapcianu, Carmen; Krautwald, Stefan; Franke, Hilmar; Rotaru, P; Filoti, George

    2004-01-01

    The electronic mechanisms induced by the UV exposure of thin films of polyvinyl alcohol doped with pairs of mixed valence metal ions were studied in relation to their optical behaviour by Moessbauer spectroscopy and optical absorption. The results obtained definitely point to the role of each element from the pair in the electronic mechanism involved, with influence on the optical properties regarding applications in real-time holography and integrated optics

  20. Valence-electron configuration of Fe, Cr, and Ni in binary and ternary alloys from Kβ -to- Kα x-ray intensity ratios

    Science.gov (United States)

    Han, I.; Demir, L.

    2009-11-01

    Kβ -to- Kα x-ray intensity ratios of Fe, Cr, and Ni have been measured in pure metals and in alloys of FexNi1-x ( x=0.8 , 0.7, 0.6, 0.5, 0.4, 0.3, and 0.2), NixCr1-x ( x=0.8 , 0.6, 0.5, 0.4, and 0.2), FexCr1-x ( x=0.9 , 0.7, and 0.5), and FexCryNi1-(x+y) ( x=0.7-y=0.1 , x=0.5-y=0.2 , x=0.4-y=0.3 , x=0.3-y=0.3 , x=0.2-y=0.2 , and x=0.1-y=0.2 ) following excitation by 22.69 keV x rays from a 10 mCi C109d radioactive point source. The valence-electron configurations of these metals were determined by corporation of measured Kβ -to- Kα x-ray intensity ratios with the results of multiconfiguration Dirac-Fock calculation for various valence-electron configurations. Valence-electron configurations of 3d transition metals in alloys indicate significant differences with respect to the pure metals. Our analysis indicates that these differences arise from delocalization and/or charge transfer phenomena in alloys. Namely, the observed change of the valence-electron configurations of metals in alloys can be explained with the transfer of 3d electrons from one element to the other element and/or the rearrangement of electrons between 3d and 4s,4p states of individual metal atoms.

  1. Dynamics of valence-shell electrons and nuclei probed by strong-field holography and rescattering

    Science.gov (United States)

    Walt, Samuel G.; Bhargava Ram, Niraghatam; Atala, Marcos; Shvetsov-Shilovski, Nikolay I; von Conta, Aaron; Baykusheva, Denitsa; Lein, Manfred; Wörner, Hans Jakob

    2017-01-01

    Strong-field photoelectron holography and laser-induced electron diffraction (LIED) are two powerful emerging methods for probing the ultrafast dynamics of molecules. However, both of them have remained restricted to static systems and to nuclear dynamics induced by strong-field ionization. Here we extend these promising methods to image purely electronic valence-shell dynamics in molecules using photoelectron holography. In the same experiment, we use LIED and photoelectron holography simultaneously, to observe coupled electronic-rotational dynamics taking place on similar timescales. These results offer perspectives for imaging ultrafast dynamics of molecules on femtosecond to attosecond timescales. PMID:28643771

  2. Location of the valence band maximum in the band structure of anisotropic 1 T'-ReSe2

    Science.gov (United States)

    Eickholt, P.; Noky, J.; Schwier, E. F.; Shimada, K.; Miyamoto, K.; Okuda, T.; Datzer, C.; Drüppel, M.; Krüger, P.; Rohlfing, M.; Donath, M.

    2018-04-01

    Transition-metal dichalcogenides (TMDCs) are a focus of current research due to their fascinating optical and electronic properties with possible technical applications. ReSe2 is an interesting material of the TMDC family, with unique anisotropic properties originating from its distorted 1 T structure (1 T '). To develop a fundamental understanding of the optical and electric properties, we studied the underlying electronic structure with angle-resolved photoemission (ARPES) as well as band-structure calculations within the density functional theory (DFT)-local density approximation (LDA) and GdW approximations. We identified the Γ ¯M¯1 direction, which is perpendicular to the a axis, as a distinct direction in k space with the smallest bandwidth of the highest valence band. Using photon-energy-dependent ARPES, two valence band maxima are identified within experimental limits of about 50 meV: one at the high-symmetry point Z , and a second one at a non-high-symmetry point in the Brillouin zone. Thus, the position in k space of the global valence band maximum is undecided experimentally. Theoretically, an indirect band gap is predicted on a DFT-LDA level, while quasiparticle corrections lead to a direct band gap at the Z point.

  3. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  4. Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

  5. Effects of Electric Field on the Valence-Bond Property of an Electron in a Quantum-Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    王立民; 罗莹; 马本堃

    2002-01-01

    The electronic structure of the quantum-dot molecules in an electric field is investigated by the finite element method with the effective mass approximation. The numerical calculation results show that the valence bond of the quantum-dot molecule alternates between covalent bonds and ionic bonds as the electric field increases. The valence-bond property can be reflected by the oscillator strength of the intraband transition. The bound state with the highest energy level in the quantum-dot molecule gradually changes into a quasibound state when the electric field increases.

  6. Electronic structure of MnSi : The role of electron-electron interactions

    NARCIS (Netherlands)

    Carbone, F; Zangrando, M; Brinkman, A; Nicolaou, A; Bondino, F; Magnano, E; Nugroho, A. A.; Parmigiani, F; Jarlborg, T; van der Marel, D

    We present an experimental study of the electronic structure of MnSi. Using x-ray absorption spectroscopy (XAS), x-ray photoemission, and x-ray fluorescence, we provide experimental evidence that MnSi has a mixed valence ground state. We show that self-consistent local density approximation

  7. Electronic structure of MnSi: The role of electron-electron interactions

    NARCIS (Netherlands)

    Carbone, F.; Zangrando, M.; Brinkman, Alexander; Nicolaou, A.; Bondino, F.; Magnano, E.; Nugroho, A.A.; Parmigiani, F.; Jarlborg, Th.; van der Marel, D.

    2006-01-01

    We present an experimental study of the electronic structure of MnSi. Using x-ray absorption spectroscopy (XAS), x-ray photoemission, and x-ray fluorescence, we provide experimental evidence that MnSi has a mixed valence ground state. We show that self-consistent local density approximation

  8. Taking account of valence and core electronic wavefunction orthogonality in the semiempirical molecular orbital calculations

    International Nuclear Information System (INIS)

    Ginejtite, V.L.; Balyavichyus, L.Z.

    1979-01-01

    Some shortcomings of the semiempirical method CNDO/1 (complete naglect of differential overlap) taking into account wave function orthogonalities of outer valence electrons to inner shells are being explained. To avoid these shortcomings the introduction of pseudopotential is recommended. Addition of the potential excludes overestimation of attraction among chemically unbounded atoms, corrects underestimation of the single, double and triple S-S coupling, gives reasons for some suppositions of the semiempirical methods, gives a truthful distribution of the electronic levels

  9. Valence nucleons in self-consistent fields

    International Nuclear Information System (INIS)

    Di Toro, M.; Lomnitz-Adler, J.

    1978-01-01

    An iterative approach to determine directly the best Hartree-Fock one-body density rho is extended by expressing rho in terms of a core and a valence part and allowing for general crossings of occupied and unoccupied levels in the valence part. Results are shown for 152 Sm and a microscopic analysis of the core structure of deformed light nuclei is carried out. (author)

  10. Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran

    International Nuclear Information System (INIS)

    Reza Shojaei, S.H.; Morini, Filippo; Deleuze, Michael S.

    2013-01-01

    Highlights: • The photoelectron spectra of the title compounds are assigned in details. • Shake-up lines are found to severely contaminate both π- and σ-ionization bands. • σ-ionization onsets are subject to severe vibronic coupling complications. • We compare the results of OVGF, ADC(3) and TDDFT calculations. - Abstract: A comprehensive study of the He (I) ultra-violet photoelectron spectra of fluorene, carbazole and dibenzofuran is presented with the aid of one-particle Green’s Function calculations employing the outer-valence Green’s Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with Dunning’s correlation consistent basis sets of double and triple zeta quality (cc-pVDZ, cc-pVTZ). Extrapolations of the ADC(3) results for the outermost one-electron π-ionization energies to the cc-pVTZ basis set enable theoretical insights into He (I) measurements within ∼0.15 eV accuracy, up to the σ-ionization onset. The lower ionization energy of carbazole is the combined result of mesomeric and electronic relaxation effects. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematically corroborate a breakdown of the orbital picture of ionization at the ADC(3) level. Comparison is made with calculations of the lowest doublet–doublet excitation energies of the radical cation of fluorene, by means of time-dependent density functional theory (TDDFT)

  11. Femtosecond dynamics of electron transfer in a neutral organic mixed-valence compound

    International Nuclear Information System (INIS)

    Maksimenka, Raman; Margraf, Markus; Koehler, Juliane; Heckmann, Alexander; Lambert, Christoph; Fischer, Ingo

    2008-01-01

    In this article we report a femtosecond time-resolved transient absorption study of a neutral organic mixed-valence (MV) compound with the aim to gain insight into its charge-transfer dynamics upon optical excitation. The back-electron transfer was investigated in five different solvents, toluene, dibutyl ether, methyl-tert-butyl ether (MTBE), benzonitrile and n-hexane. In the pump step, the molecule was excited at 760 nm and 850 nm into the intervalence charge-transfer band. The resulting transients can be described by two time constant. We assign one time constant to the rearrangement of solvent molecules in the charge-transfer state and the second time constant to back-electron transfer to the electronic ground state. Back-electron transfer rates range from 1.5 x 10 12 s -1 in benzonitrile through 8.3 x 10 11 s -1 in MTBE, around 1.6 x 10 11 s -1 in dibutylether and toluene and to 3.8 x 10 9 s -1 in n-hexane

  12. Orbital momentum distribution and binding energies for the complete valence shell of molecular bromine

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; Weigold, E.

    1987-08-01

    The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements

  13. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  14. Ab initio study of the isomerism of (LiAB)2 salt dimers with 24 valence electrons (AB- = NO-, PO-, NS-, PS-)

    International Nuclear Information System (INIS)

    Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.

    2000-01-01

    The nonempiric calculations of the potential energies surfaces in the vicinity of the key structures of the loose dimer molecules of the (LiNO) 2 , (LiPO) 2 , (LiNS) 2 and (LiPS) 2 lithium salts with 24 valence electrons are accomplished within the frames of the MP2/6-31G * //HF/6-31g * + ZPE(HF/6-31G * and MP4SDTQ/6-31G * //MP2/6-31G * + ZPE(MP2/6-31G * ) approximation. The equilibrium geometrical parameters, relative energies and isomer decay energies, frequencies and IR-intensities of normal vibrations are determined. The geometrical deformations and shifts of vibrational frequencies of the cis- and trans-dianions under the effect of cations by different ways of their coordination as well as tendencies of the molecular properties behaviour in various series of dimers (LiAB) 2 are analyzed. The results obtained are compared with the data of previous calculations of the LiAB salts monomeric molecules, the Li 2 AB + ions with 12 valence electrons and the (LiAB) 2 dimers with 20 valence electrons [ru

  15. Simultaneous Conduction and Valence Band Quantization in Ultrashallow High-Density Doping Profiles in Semiconductors

    Science.gov (United States)

    Mazzola, F.; Wells, J. W.; Pakpour-Tabrizi, A. C.; Jackman, R. B.; Thiagarajan, B.; Hofmann, Ph.; Miwa, J. A.

    2018-01-01

    We demonstrate simultaneous quantization of conduction band (CB) and valence band (VB) states in silicon using ultrashallow, high-density, phosphorus doping profiles (so-called Si:P δ layers). We show that, in addition to the well-known quantization of CB states within the dopant plane, the confinement of VB-derived states between the subsurface P dopant layer and the Si surface gives rise to a simultaneous quantization of VB states in this narrow region. We also show that the VB quantization can be explained using a simple particle-in-a-box model, and that the number and energy separation of the quantized VB states depend on the depth of the P dopant layer beneath the Si surface. Since the quantized CB states do not show a strong dependence on the dopant depth (but rather on the dopant density), it is straightforward to exhibit control over the properties of the quantized CB and VB states independently of each other by choosing the dopant density and depth accordingly, thus offering new possibilities for engineering quantum matter.

  16. Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

    Science.gov (United States)

    Johnson, Erin R; Contreras-García, Julia

    2011-08-28

    We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems. © 2011 American Institute of Physics

  17. Valence band structure and density of states effective mass model of biaxial tensile strained silicon based on k · p theory

    International Nuclear Information System (INIS)

    Kuang Qian-Wei; Liu Hong-Xia; Wang Shu-Long; Qin Shan-Shan; Wang Zhi-Lin

    2011-01-01

    After constructing a stress and strain model, the valence bands of in-plane biaxial tensile strained Si is calculated by k · p method. In the paper we calculate the accurate anisotropy valance bands and the splitting energy between light and heavy hole bands. The results show that the valance bands are highly distorted, and the anisotropy is more obvious. To obtain the density of states (DOS) effective mass, which is a very important parameter for device modeling, a DOS effective mass model of biaxial tensile strained Si is constructed based on the valance band calculation. This model can be directly used in the device model of metal—oxide semiconductor field effect transistor (MOSFET). It also a provides valuable reference for biaxial tensile strained silicon MOSFET design. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations

    International Nuclear Information System (INIS)

    Blaha, P.

    1983-10-01

    It was the aim of this paper to describe the chemical bonding of TiC, TiN and TiO by means of energy bands and electron densities. Using the respective potentials we have calculated the bandstructure of a finer k-grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS wer partitioned into local partial contributions and the metal d DOS were further decomposed into tsub(2g) and esub(g) symmetry components in order to additionally characterize bonding. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localisation; around the metal site the deviation from spherical symmetry changes from esub(g) to tsub(2g). Electron density plots of characteristic band states allow to describe different types of bonding occurring in these systems. For TiC and TiN recent measurements of the electron densities exist for samples of TiCsub(0.94) and TiNsub(0.99), where defects cause static displacements of the Ti atoms. If this effect can be compensated by an atomic model one hopefully can extrapolate to stoichiometric composition. This procedure allows a comparison with structure factors derived from theoretical electron densities. The agreement for TiN is very good. For TiC the extrapolated data agree in terms of the deviations from spherical symmetry near the Ti site with the LAPW data, but the densities around both atoms are more localized than in theory. An explanation could be: a) the defects affect the electronic structure in TiCsub(0.94) with respect to TiCsub(1.0): b) the applied atomic model does not properly extrapolate to stoichiometry, because parameters of this model correlate or become unphysical. (Author)

  19. Intermediate valence spectroscopy

    International Nuclear Information System (INIS)

    Gunnarsson, O.; Schoenhammer, K.

    1987-01-01

    Spectroscopic properties of intermediate valence compounds are studied using the Anderson model. Due to the large orbital and spin degeneracy N/sub f/ of the 4f-level, 1/N/sub f/ can be treated as a small parameter. This approach provides exact T = 0 results for the Anderson impurity model in the limit N/sub f/ → ∞, and by adding 1/N/sub f/ corrections some properties can be calculated accurately even for N/sub f/ = 1 or 2. In particular valence photoemission and resonance photoemission spectroscopies are studied. A comparison of theoretical and experimental spectra provides an estimate of the parameters in the model. Core level photoemission spectra provide estimates of the coupling between the f-level and the conduction states and of the f-level occupancy. With these parameters the model gives a fair description of other electron spectroscopies. For typical parameters the model predicts two structures in the f-spectrum, namely one structure at the f-level and one at the Fermi energy. The resonance photoemission calculation gives a photon energy dependence for these two peaks in fair agreement with experiment. The peak at the Fermi energy is partly due to a narrow Kondo resonance, resulting from many-body effects and the presence of a continuous, partly filled conduction band. This resonance is related to a large density of low-lying excitations, which explains the large susceptibility and specific heat observed for these systems at low temperatures. 38 references, 11 figures, 2 tables

  20. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  1. Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

    Science.gov (United States)

    Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

    2017-07-28

    We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

  2. Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

    International Nuclear Information System (INIS)

    Kozyukhin, S.; Golovchak, R.; Kovalskiy, A.; Shpotyuk, O.; Jain, H.

    2011-01-01

    High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As x Se 100−x , As x S 100−x , Ge x Se 100−x and Ge x S 100−x chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

  3. Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

    Energy Technology Data Exchange (ETDEWEB)

    Kozyukhin, S., E-mail: sergkoz@igic.ras.ru [Russian Academy of Science, Institute of General and Inorganic Chemistry (Russian Federation); Golovchak, R. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Kovalskiy, A. [Lehigh University, Department of Materials Science and Engineering (United States); Shpotyuk, O. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Jain, H. [Lehigh University, Department of Materials Science and Engineering (United States)

    2011-04-15

    High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As{sub x}Se{sub 100-x}, As{sub x}S{sub 100-x}, Ge{sub x}Se{sub 100-x} and Ge{sub x}S{sub 100-x} chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

  4. Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

    OpenAIRE

    Joubert, Daniel P.

    2011-01-01

    The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

  5. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    International Nuclear Information System (INIS)

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

  6. Valency state changes in lanthanide-contained systems under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Jayaraman, A

    1980-08-01

    Changes in valency state induced by pressure in samarium sulphide SmS remind one of alchemy, as the mat black initial substance shines golden after the electron transition. The alchemist's dream is of course not realized, however the compound does exhibit an unusually interesting behaviour in the new state. The valency state of samarium as newly appeared fluctuated very rapidly between two electron configurations. Manipulation of the valency state by pressure or chemical substitution can basically change the physical properties of systems containing lanthanides. The phenomena are described and discussed in the following survey.

  7. Idempotent Dirac density matrix for ten-electron central field inhomogeneous electron liquids in terms of electron- and kinetic energy-densities

    International Nuclear Information System (INIS)

    March, N.H.

    2006-08-01

    A differential equation for the Dirac density matrix γ(r, r'), given ground-state electron- and kinetic energy-densities, has been derived by March and Suhai for one- and two-level occupancy. For ten-electron spin-compensated spherical systems, it is shown here that γ ≡ γ[ρ, t g ] where ρ and t g are electron- and kinetic energy-densities. The philosophy of March and Suhai is confirmed beyond two-level filling. An important byproduct of the present approach is an explicit expression for the one-body potential of DFT in terms of the p-shell electron density. (author)

  8. RKKY interaction in mixed valence system and heavy fermion superconductivity

    International Nuclear Information System (INIS)

    Fusui Liu; Gao Lin; Lin Zonghan

    1985-11-01

    The 1-D RKKY interaction of mixed valence system is given by using the thermodynamic perturbation theory. The numerical comparisons of 1-D and 3-D RKKY interaction between systems with localized magnetic moments of mixed valence and non-mixed valence show that the former is much stronger than the latter. From some analyses we propose that the heavy Fermion superconductivity comes from the RKKY interaction between two local f electrons which hop off the impurity site to become two continuum electrons. The source of the two impurity electrons hopping is the Coulomb interaction. It is also emphasized that the RKKY interaction does not disappear for the Kondo lattice, when the temperature is less than the Kondo temperature. (author)

  9. Valence instabilities as a source of actinide system inconsistencies

    International Nuclear Information System (INIS)

    Sandenaw, T.A.

    1979-01-01

    Light actinide elements alone, and in some of their alloys, may exist as a static or dynamic mixture of two configurations. Such a state can explain both a resistivity maximum and lack of magnetic order observed in so many actinide materials, and still be compatible with the existence of f-electrons in narrow bands. Impurity elements may stabilize slightly different intermediate valence states in U, Np, and Pu, thus contributing to inconsistencies in published results. The physical property behavior of mixed-valence, rare-earth compounds is very much like that observed in development of antiphase (martensitic) structures. Martensitic transformations in U, Np, and Pu, from high-temperature b. c. c. to alpha phase, may be a way of ordering an alloy-like metal of mixed or intermediate valence. The relative stability of each phase structure may depend upon its electron-valence ratio. A Hubbard model for electron correlations in a narrow energy band has been invoked in most recent theories for explaining light actinide behavior. Such a model may also be applicable to crystal symmetry changes in martensitic transformations in actinides

  10. Interface electron structure of Fe3Al/TiC composites

    Institute of Scientific and Technical Information of China (English)

    PANG Lai-xue; SUN Kang-ning; SUN Jia-tao; FAN Run-hua; REN Shuai

    2006-01-01

    Based on YU's solids and molecules emperical electron theory(EET), interface valence electron structure of TiC-Fe3Al composites was set up, and the valence electron density of different atomic states TiC and Fe3Al composites in various planes was determined. The results indicate that the electron density of (100)Fe3Al is consistent with that of (110)TiC in the first-class approximation, the absolute value of minimum electron density difference along the interface is 0.007 37 nm-2, and the relative value is 0.759%. (110)TiC//(100)Fe3Al preferred orientation is believed to benefit the formation of the cuboidal shape TiC. In the other hand, it shows that the particle growth is accompanied by the transport of electron, the deviation continuity of electron density intrinsically hinders the grain growth. The electron density of (100)TiC is not consistent with Fe3Al arbitrary crystallographic plane,thus it well explains that the increased titanium and carbon contents do not increase the size of large particles. The crystallographic orientation of (110)TiC//(100)FeAl will improve the mechanical properties. Therefore interface electron theory is an effective theoretical implement for designing excellent property of composites.

  11. Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

    International Nuclear Information System (INIS)

    Park, Min; Chang, Hong-Young; You, Shin-Jae; Kim, Jung-Hyung; Shin, Yong-Hyeon

    2011-01-01

    Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. On the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.

  12. Valence electron structure and properties of stabilized ZrO2

    Institute of Scientific and Technical Information of China (English)

    LI JinPing; HAN JieOai; MENG SongHe; ZHANG XingHong

    2008-01-01

    To reveal the properties of stabilizers in ZrO2 on nanoscopic levels,the valence elec-tron structures of four stable ZrO2 phases and c-ZrO2 were analyzed on the basis of the empirical electron theory of solids and molecules.The results showed that the hybridization levels of Zr atoms in c-ZrO2 doped with Ca and Mg dropped from B17 to B13,the hybridization levels of Zr atoms in c-ZrO2 doped with Y and Ce dropped from B17 to B15,and that the four stabilizing atoms all made the hybridization levels of O atoms drop from level 4 to level 2.The numbers of covalent electrons in the strongest covalent bond in the descending order are c-ZrO2>ZrCeO2>ZrYOZrMgO>ZrCaO.The bond energies of the strongest covalent bond and the melting points of the solid solutions in the descending order are ZrCeO2>c-ZrO2>ZrYO>ZrMgO>ZrCaO.The percent-ages of the total number of covalent electrons in the descending order arec-ZrO2>ZrYO> ZrCeO2>ZrMgO> ZrCaO.From the above analysis,it can be concluded that the stabilizing degrees of the four stabilizers in the descending order are CaO> MgO>Y2O3>CeO2.

  13. In-medium pion valence distributions in a light-front model

    Energy Technology Data Exchange (ETDEWEB)

    Melo, J.P.B.C. de, E-mail: joao.mello@cruzeirodosul.edu.br [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); Tsushima, K. [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); Ahmed, I. [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); National Center for Physics, Quaidi-i-Azam University Campus, Islamabad 45320 (Pakistan)

    2017-03-10

    Pion valence distributions in nuclear medium and vacuum are studied in a light-front constituent quark model. The in-medium input for studying the pion properties is calculated by the quark-meson coupling model. We find that the in-medium pion valence distribution, as well as the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  14. Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    Silver, Scott

    2018-02-13

    This study presents a combined experimental and theoretical study of the electronic structure of two 2D metal halide perovskite films. Ultraviolet and inverse photoemission spectroscopies are performed on solution-processed thin films of the n = 1 layered perovskite butylammonium lead iodide and bromide, BA2PbI4 and BA2PbBr4, characterized by optical absorption and X-ray diffraction, to determine their valence and conduction band densities of states, transport gaps, and exciton binding energies. The electron spectroscopy results are compared with the densities of states determined by density functional theory calculations. The remarkable agreement between experiment and calculation enables a detailed identification and analysis of the organic and inorganic contributions to the valence and conduction bands of these two hybrid perovskites. The electron affinity and ionization energies are found to be 3.1 and 5.8 eV for BA2PbI4, and 3.1 and 6.5 eV for BA2PbBr4. The exciton binding energies are estimated to be 260 and 300 meV for the two materials, respectively. The 2D lead iodide and bromide perovskites exhibit significantly less band dispersion and a larger density of states at the band edges than the 3D analogs. The effects of using various organic ligands are also discussed.

  15. Many-electron effect in the resonant Auger electron spectroscopy spectra of adsorbates

    International Nuclear Information System (INIS)

    Ohno, Masahide

    2007-01-01

    It is shown by a many-body theory that a resonantly excited core hole state in a chemisorbed molecule such as CO/Ni, CO/Pd, and CO/Pt relaxes to a fully relaxed one, i.e., the ionized core hole state of the smallest binding energy observed by photoelectron spectroscopy, before the core hole decays so that the resonant Auger electron spectroscopy (RAES) spectrum shows the normal Auger decay spectrum. It is shown by a many-body theory that the Auger peaks on the higher kinetic energy (K.E.) side in the RAES or AES spectrum, i.e., so called back-bonding peaks, are the two-hole states consisting of a valence hole and a hole in the adsorbate-substrate hybrid states below the substrate Fermi level. The latter hole is the change in the density of the hybrid states occupied by the screening electron from the core hole state to the valence-hole state. The difference between the back-bonding peak energy and the single valence-hole energy provides an important information about the change in the density of the hybrid states occupied by the screening electron from the core hole state to the valence-hole state. The difference between the RAES spectrum measured at the resonance energy and the AES spectrum measured at far above the ionization limit shows the competition between relaxation and decay of shakeup satellites such as the charge transfer (CT) shakeup. The relaxation rate of the CT shakeup state can be determined by Auger-photoelectron coincidence spectroscopy (APECS)

  16. Electronic interaction in an outer-sphere mixed-valence double salt: a polarized neutron diffraction study of K(3)(MnO(4))(2).

    Science.gov (United States)

    Cannon, Roderick D; Jayasooriya, Upali A; Tilford, Claire; Anson, Christopher E; Sowrey, Frank E; Rosseinsky, David R; Stride, John A; Tasset, Francis; Ressouche, Eric; White, Ross P; Ballou, Rafik

    2004-11-01

    The mixed-valence double salt K(3)(MnO(4))(2) crystallizes in space group P2(1)/m with Z = 2. The manganese centers Mn1 and Mn2 constitute discrete "permanganate", [Mn(VII)O(4)](-), and "manganate", [Mn(VI)O(4)](2-), ions, respectively. There is a spin-ordering transition to an antiferromagnetic state at ca. T = 5 K. The spin-density distribution in the paramagnetic phase at T = 10 K has been determined by polarized neutron diffraction, confirming that unpaired spin is largely confined to the nominal manganate ion Mn2. Through use of both Fourier refinement and maximum entropy methods, the spin on Mn1 is estimated as 1.75 +/- 1% of one unpaired electron with an upper limit of 2.5%.

  17. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  18. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  19. Electronic structure of Ag8GeS6

    Directory of Open Access Journals (Sweden)

    D.I. Bletskan

    2017-04-01

    Full Text Available For the first time, the energy band structure, total and partial densities of states of Ag8GeS6 crystal were calculated using the ab initio density functional method in LDA and LDA+U approximations. Argyrodite is direct-gap semiconductor with the calculated band gap width Egd = 1.46 eV in the LDA+U approximation. The valence band of argyrodite contains four energy separated groups of occupied subzones. The unique feature of electron-energy structure of Ag8GeS6 crystal is the energy overlapping between the occupied d-states of Ag atoms and the delocalized valence p-states of S atoms in relatively close proximity to the valence band top.

  20. Transition densities with electron scattering

    International Nuclear Information System (INIS)

    Heisenberg, J.

    1985-01-01

    This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

  1. Micro-Valences: Affective valence in neutral everyday objects

    Directory of Open Access Journals (Sweden)

    Sophie eLebrecht

    2012-04-01

    Full Text Available Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses. Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the majority of objects carry some affective valence (micro-valences and, thus, nominally neutral objects are not really neutral. Functionally, the perception of valence in everyday objects facilitates perceptually-driven choice behavior, decision-making, and affective responses.

  2. Study of semiconductor valence plasmon line shapes via electron energy-loss spectroscopy in the transmission electron microscope

    International Nuclear Information System (INIS)

    Kundmann, M.K.

    1988-11-01

    Electron energy-loss spectra of the semiconductors Si, AlAs, GaAs, InAs, InP, and Ge are examined in detail in the regime of outer-shell and plasmon energy losses (0--100eV). Particular emphasis is placed on modeling and analyzing the shapes of the bulk valence plasmon lines. A line shape model based on early work by Froehlich is derived and compared to single-scattering probability distributions extracted from the measured spectra. Model and data are found to be in excellent agreement, thus pointing the way to systematic characterization of the plasmon component of EELS spectra. The model is applied to three separate investigations. 82 refs

  3. Valence electron structure and properties of the ZrO2

    Institute of Scientific and Technical Information of China (English)

    LI JinPing; MENG SongHe; HAN JieCai; ZHANG XingHong

    2008-01-01

    To reveal the properties of ZrO2 at the atom and electron levels, the valence elec-tron structures of three ZrO2 phases were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr and O atoms in the m-ZrO2 were the same as those in the t-ZrO2, while those in the c-ZrO2 rose markedly. The electron numbers and bond energies on the strongest covalent bonds in the m-ZrO2 phase were the greatest, the values were 0.901106 and 157.5933 kJ/mol, respectively. Those in the t-ZrO2 phase took second place, which were 0.722182 and 123.9304 kJ/mol, and those in the c-ZrO2 phase were the smallest, which were 0.469323 and 79.0289 kJ/mol. According to the product of the bond energy on the strongest covalent bond and equivalent bond number (this value reflected the crystal cohesive energy), the order from the greatness to smallness was the c-ZrO2 t-ZrO2 m-ZrO2. This showed that the m-phase bonds were the tightest, their energy was the smallest, the crystal cohe-sive energy of the m-phase was the largest, and the m-phase existed most stably at room temperature. So it must need energy or higher temperature to take apart the stronger covalent bonds to form a new phase.

  4. Positron probing of electron momentum density in GaAs-AlAs superlattices and related materials

    International Nuclear Information System (INIS)

    Arutyunov, N.Y.; Sekkal, N.

    2008-08-01

    The band structure calculations based on the method proposed by Jaros et al. (Phys. Rev. B 31, 1205 (1985)) have been performed for the defect-free GaAs-AlAs superlattice and related AlAs and GaAs single crystals; the electron-positron momentum density distributions have been computed and analyzed. The results of calculations are in good agreement with the experimental data obtained ad hoc for GaAs and AlAs bulk materials by measuring the angular correlation of the annihilation radiation (ACAR). Small (but marked) features of the electron-positron momentum density of the valence band have been revealed both for constituent materials and GaAs-AlAs superlattice. The delocalization of positron in 'perfect' defect-'free' AlAs and GaAs single crystals to be observed experimentally is borne out by the results of pseudo-potential band calculations performed on the basis of method proposed by Sekkal et al. (Superlattices and Microstructures, 33, 63 (2003)). The prediction of the possibility of a certain confinement of positron in the interstitial area of GaAs- AlAs superlattice is confirmed by the agreement between the results of calculations and relevant experimental data obtained for GaAs and AlAs single crystals. No considerable effect of the enhancement of the annihilation rate (due to electron-positron interaction) upon the electron-positron momentum density distribution both in the superlattice and its constituent bulk materials has been found. The results of ACAR measurements and calculations performed suggest that a tangible improvement of the sensitivity of existing positron annihilation techniques is necessary for studying details of the electron-positron momentum density distributions in defect-'free' superlattices to be created on the basis of the diamond-like semiconductors possessing close values of the electron momentum densities. On the contrary, the positron-sensitive vacancy-type defects of various types in the superlattice may become a source of the

  5. Fingerprint-based structure retrieval using electron density.

    Science.gov (United States)

    Yin, Shuangye; Dokholyan, Nikolay V

    2011-03-01

    We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

  6. Relaxation and cross section effects in valence band photoemission spectroscopy

    International Nuclear Information System (INIS)

    McFeely, F.R.

    1976-09-01

    Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h ω less than or equal 175 is discussed

  7. Valence-bond theory of linear Hubbard and Pariser-Parr-Pople models

    Science.gov (United States)

    Soos, Z. G.; Ramasesha, S.

    1984-05-01

    The ground and low-lying states of finite quantum-cell models with one state per site are obtained exactly through a real-space basis of valence-bond (VB) diagrams that explicitly conserve the total spin. Regular and alternating Hubbard and Pariser-Parr-Pople (PPP) chains and rings with Ne electrons on N(PPP models, but differ from mean-field results. Molecular PPP parameters describe well the excitations of finite polyenes, odd polyene ions, linear cyanine dyes, and slightly overestimate the absorption peaks in polyacetylene (CH)x. Molecular correlations contrast sharply with uncorrelated descriptions of topological solitons, which are modeled by regular polyene radicals and their ions for both wide and narrow alternation crossovers. Neutral solitons have no midgap absorption and negative spin densities, while the intensity of the in-gap excitation of charged solitons is not enhanced. The properties of correlated states in quantum-cell models with one valence state per site are discussed in the adiabatic limit for excited-state geometries and instabilities to dimerization.

  8. Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

    DEFF Research Database (Denmark)

    March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina

    2017-01-01

    We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making...... valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations...... and more subtle features at the highest energies reflect changes in the frontier orbital populations....

  9. Levels of valence

    Directory of Open Access Journals (Sweden)

    Vera eShuman

    2013-05-01

    Full Text Available The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010, qualitatively different types of valence are proposed based on appraisals of (unpleasantness, goal obstructiveness/conduciveness, low or high power, self- (incongruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative common currency to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro to valence at another level (macro, leading to new hypotheses and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation.

  10. Levels of Valence

    Science.gov (United States)

    Shuman, Vera; Sander, David; Scherer, Klaus R.

    2013-01-01

    The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

  11. Direct double photoionization of the valence shell of Be

    International Nuclear Information System (INIS)

    Citrini, F.; Malegat, L.; Selles, P.; Kazansky, A.K.

    2003-01-01

    The hyperspherical R-matrix method with semiclassical outgoing waves is used to study the direct double photoionization (DPI) of the valence shell of the lightest alkaline earth-metal Be. The absolute fully integrated, singly, doubly, and triply differential cross sections obtained are compared with the single set of measurements available and with recent calculations based on the convergent close coupling and time-dependent close coupling methods. The level of agreement between all these data is very encouraging. A comparison is also made between the DPI of He and the direct DPI of the valence shell of Be. It confirms that the electron-electron correlations are stronger in the valence 2s shell of Be than in the 1s shell of He, thus contributing to a desirable clarification

  12. Statistical theory of electron densities

    International Nuclear Information System (INIS)

    Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

    1988-01-01

    An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

  13. Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

    International Nuclear Information System (INIS)

    Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

    1996-01-01

    We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

  14. A theoretical investigation of valence and Rydberg electronic states of acrolein

    International Nuclear Information System (INIS)

    Aquilante, Francesco; Barone, Vincenzo; Roos, Bjoern O.

    2003-01-01

    The main features of the ultraviolet spectrum of acrolein have been studied by a multireference perturbative treatment and by a time dependent density functional approach. The valence and Rydberg transition energies have been calculated and the assignment of the experimental bands has been clarified. The different relaxation trends of the three lowest singlet and triplet excited states have been analyzed by unconstrained geometry optimizations. This has allowed, in particular, the characterization of a twisted 3 (ππ*) state, which is crucial for the interesting photophysics and photochemistry of the acrolein molecule and, more generally, of the α,β-enones. Solvatochromic shifts in aqueous solution have been investigated using a combined discrete/continuum approach based on the so called polarizable continuum model. The experimental trends are well reproduced by this approach and a closer degeneracy in the triplet manifold has been detected in solution with respect to gas phase

  15. The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations

    Science.gov (United States)

    Magnuson, Martin; Mattesini, Maurizio; Bugnet, Matthieu; Eklund, Per

    2015-10-01

    The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr2GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr2GeC. The Cr L 2, 3, C K, and Ge M 1, M 2, 3 emission spectra are interpreted with first-principles density-functional theory (DFT) including core-to-valence dipole transition matrix elements. For the Ge 4s states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should affect the thermal expansion coefficient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow 3d core levels to the 4s valence band explain the large Ge density of states at the Fermi level.

  16. Valence electron structure and properties of the ZrO2

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    To reveal the properties of ZrO2 at the atom and electron levels, the valence elec- tron structures of three ZrO2 phases were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr and O atoms in the m-ZrO2 were the same as those in the t-ZrO2, while those in the c-ZrO2 rose markedly. The electron numbers and bond energies on the strongest covalent bonds in the m-ZrO2 phase were the greatest, the values were 0.901106 and 157.5933 kJ/mol, respectively. Those in the t-ZrO2 phase took second place, which were 0.722182 and 123.9304 kJ/mol, and those in the c-ZrO2 phase were the smallest, which were 0.469323 and 79.0289 kJ/mol. According to the product of the bond energy on the strongest covalent bond and equivalent bond number (this value reflected the crystal cohesive energy), the order from the greatness to smallness was the c-ZrO2> t-ZrO2 > m-ZrO2. This showed that the m-phase bonds were the tightest, their energy was the smallest, the crystal cohe- sive energy of the m-phase was the largest, and the m-phase existed most stably at room temperature. So it must need energy or higher temperature to take apart the stronger covalent bonds to form a new phase.

  17. Valence holes observed in nanodiamonds dispersed in water

    Science.gov (United States)

    Petit, Tristan; Pflüger, Mika; Tolksdorf, Daniel; Xiao, Jie; Aziz, Emad F.

    2015-02-01

    Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed.Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed. Electronic supplementary information (ESI) available: Experimental methods, details on XAS/XES normalization and background correction procedures. See DOI: 10.1039/c4nr06639a

  18. Solar corona electron density distribution

    International Nuclear Information System (INIS)

    Esposito, P.B.; Edenhofer, P.; Lueneburg, E.

    1980-01-01

    Three and one-half months of single-frequency (f= 0 2.2 x 10 9 Hz) time delay data (earth-to-spacecraft and return signal travel time) were acquired from the Helios 2 spacecraft around the time of its solar occupation (May 16, 1976). Following the determination of the spacecraft trajectory the excess time delay due to the integrated effect of free electrons along the signal's ray path could be separated and modeled. An average solar corona, equatorial, electron density profile, during solar minimum, was deduced from time delay measurements acquired within 5--60 solar radii (R/sub S/) of the sun. As a point of reference, at 10 R/sub S/ from the sun we find an average electron density of 4500 el cm -3 . However, there appears to be an asymmtry in the electron density as the ray path moved from the west (preoccultation) to east (post-occulation) solar limb. This may be related to the fact that during entry into occulation the heliographic latitude of the ray path (at closes approach to the sun) was about 6 0 , whereas during exit it became -7 0 . The Helios electron density model is compared with similar models deduced from a variety of different experimental techniques. Within 5--20 R/sub S/ of the sun the models separate according to solar minimum or maximum conditions; however, anomalies are evident

  19. Electronic structure of lanthanide scandates

    Science.gov (United States)

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

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . 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. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  20. Electric Field Generation and Control of Bipartite Quantum Entanglement between Electronic Spins in Mixed Valence Polyoxovanadate [GeV14O40]8.

    Science.gov (United States)

    Palii, Andrew; Aldoshin, Sergey; Tsukerblat, Boris; Borràs-Almenar, Juan José; Clemente-Juan, Juan Modesto; Cardona-Serra, Salvador; Coronado, Eugenio

    2017-08-21

    As part of the search for systems in which control of quantum entanglement can be achieved, here we consider the paramagnetic mixed valence polyoxometalate K 2 Na 6 [GeV 14 O 40 ]·10H 2 O in which two electrons are delocalized over the 14 vanadium ions. Applying a homogeneous electric field can induce an antiferromagnetic coupling between the two delocalized electronic spins that behave independently in the absence of the field. On the basis of the proposed theoretical model, we show that the external field can be used to generate controllable quantum entanglement between the two electronic spins traveling over a vanadium network of mixed valence polyoxoanion [GeV 14 O 40 ] 8- . Within a simplified two-level picture of the energy pattern of the electronic pair based on the previous ab initio analysis, we evaluate the temperature and field dependencies of concurrence and thus indicate that the entanglement can be controlled via the temperature, magnitude, and orientation of the electric field with respect to molecular axes of [GeV 14 O 40 ] 8- .

  1. Electronic structure of multiferroic BiFeO3 by resonant soft-x-ray emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Higuchi, Tohru; Higuchi, T.; Liu, Y.-S.; Yao, P.; Glans, P.-A.; Guo, Jinghua; Chang, C.; Wu, Z.; Sakamoto, W.; Itoh, N.; Shimura, T.; Yogo, T.; Hattori, T.

    2008-07-11

    The electronic structure of multiferroic BiFeO{sub 3} has been studied using soft-X-ray emission spectroscopy. The fluorescence spectra exhibit that the valence band is mainly composed of O 2p state hybridized with Fe 3d state. The band gap corresponding to the energy separation between the top of the O 2p valence band and the bottom of the Fe 3d conduction band is 1.3 eV. The soft-X-ray Raman scattering reflects the features due to charge transfer transition from O 2p valence band to Fe 3d conduction band. These findings are similar to the result of electronic structure calculation by density functional theory within the local spin-density approximation that included the effect of Coulomb repulsion between localized d states.

  2. Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.

    Science.gov (United States)

    Bachorz, Rafał A; Klopper, Wim; Gutowski, Maciej; Li, Xiang; Bowen, Kit H

    2008-08-07

    The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions are in a valence rather than a dipole-bound state. The canonical tautomer as well as four tautomers that result from proton transfer from an NH group to a C atom were investigated computationally. At the Hartree-Fock and second-order Moller-Plesset perturbation theory levels, the adiabatic electron affinity (AEA) and the VDE have been converged to the limit of a complete basis set to within +/-1 meV. Post-MP2 electron-correlation effects have been determined at the coupled-cluster level of theory including single, double, and noniterative triple excitations. The quantum chemical calculations suggest that the most stable valence anion of uracil is the anion of a tautomer that results from a proton transfer from N1H to C5. It is characterized by an AEA of 135 meV and a VDE of 1.38 eV. The peak maximum is as much as 1 eV larger, however, and the photoelectron intensity is only very weak at 1.38 eV. The PES does not lend support either to the valence anion of the canonical tautomer, which is the second most stable anion, and whose VDE is computed at about 0.60 eV. Agreement between the peak maximum and the computed VDE is only found for the third most stable tautomer, which shows an AEA of approximately -0.1 eV and a VDE of 2.58 eV. This tautomer results from a proton transfer from N3H to C5. The results illustrate that the characteristics of biomolecular anions are highly dependent on their tautomeric form. If indeed the third most stable anion is observed in the experiment, then it remains an open question why and how this species is formed under the given conditions.

  3. Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

    International Nuclear Information System (INIS)

    Johansson, Malin B; Niklasson, Gunnar A; Österlund, Lars; Baldissera, Gustavo; Persson, Clas; Valyukh, Iryna; Arwin, Hans

    2013-01-01

    The optical and electronic properties of nanocrystalline WO 3 thin films prepared by reactive dc magnetron sputtering at different total pressures (P tot ) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low P tot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies E g ≈ 3.1 eV, which increase with increasing P tot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO 3 , and monoclinic γ- and ε-WO 3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO 3 and γ-WO 3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that E g in ε-WO 3 is higher than in the δ-WO 3 and γ-WO 3 phases, which provides an explanation for the P tot dependence of the optical data. (paper)

  4. Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

    Science.gov (United States)

    Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

    2013-05-01

    The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

  5. Semiempirical search for oxide superconductors based on bond valence sums

    International Nuclear Information System (INIS)

    Tanaka, S.; Fukushima, N.; Niu, H.; Ando, K.

    1992-01-01

    Relationships between crystal structures and electronic states of layered transition-metal oxides are analyzed in the light of bond valence sums. Correlations between the superconducting transition temperature T c and the bond-valence-sum parameters are investigated for the high-T c cuprate compounds. Possibility of making nonsuperconducting oxides superconducting is discussed. (orig.)

  6. Investigation of the molecular conformations of ethanol using electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Ning, C G; Luo, Z H; Huang, Y R; Liu, K; Zhang, S F; Deng, J K; Hajgato, B; Morini, F; Deleuze, M S

    2008-01-01

    The valence electronic structure and momentum-space electron density distributions of ethanol have been investigated with our newly constructed high-resolution electron momentum spectrometer. The measurements are compared to thermally averaged simulations based on Kohn-Sham (B3LYP) orbital densities as well as one-particle Green's function calculations of ionization spectra and Dyson orbital densities, assuming Boltzmann's statistical distribution of the molecular structure over the two energy minima defining the anti and gauche conformers. One-electron ionization energies and momentum distributions in the outer-valence region were found to be highly dependent upon the molecular conformation. Calculated momentum distributions indeed very sensitively reflect the distortions and topological changes that molecular orbitals undergo due to the internal rotation of the hydroxyl group, and thereby exhibit variations which can be traced experimentally. The B3LYP model Kohn-Sham orbital densities are overall in good agreement with the experimental distributions, and closely resemble benchmark ADC(3) Dyson orbital densities. Both approaches fail to quantitatively reproduce the experimental momentum distributions characterizing the highest occupied molecular orbital. Since electron momentum spectroscopy measurements at various electron impact energies indicate that the plane wave impulse approximation is valid, this discrepancy between theory and experiment is tentatively ascribed to thermal disorder, i.e. large-amplitude and thermally induced dynamical distortions of the molecular structure in the gas phase

  7. Electronic properties and bonding in Zr Hx thin films investigated by valence-band x-ray photoelectron spectroscopy

    Science.gov (United States)

    Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans

    2017-11-01

    The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.

  8. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    International Nuclear Information System (INIS)

    Saraswati, Teguh Endah; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH 3 ). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory. (paper)

  9. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    Science.gov (United States)

    Endah Saraswati, Teguh; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH3). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory.

  10. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  11. Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz Ruiz, J.; White, A. E. [MIT-Plasma Science and Fusion Center, Cambridge, Massachusetts 02139 (United States); Ren, Y.; Guttenfelder, W.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Lee, K. C. [National Fusion Research Institute, Daejeon (Korea, Republic of); Domier, C. W. [University of California at Davis, Davis, California 95616 (United States); Smith, D. R. [University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Yuh, H. [Nova Photonics, Inc., Princeton, New Jersey 08540 (United States)

    2015-12-15

    Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which is shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.

  12. Ab initio study of isomerism in molecular ions Li2AB+ with 10 valence electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Mak-Ki, M.L.; Shlojer, P.R.

    1997-01-01

    Ab initio calculations of surfaces of Li 2 AB + molecular ion potential energy with biatomic anions AB - with 10 valence electrons have been made in the framework of approximations MP2/6-31G 1 /HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/631G*//MP2/6-31G*+ZPE(MP2/6-31G*). Influence of electron correlation on the accuracy of calculations of their structural and vibrational characteristics is studied. The following most favourable structures have been found: linear for Li 2 BO + , Li 2 CN + , and bent one for Li 2 BS + , with cations coordinated at different anion atoms; onium one for AlOLi 2 + , AlSLi 2 + , SiNLi 2 + and SiPLi 2 + with both cations at electronegative atom of anion

  13. Electron momentum distribution and electronic response of ceramic borides

    Energy Technology Data Exchange (ETDEWEB)

    Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324005 (India); Meena, B.S.; Mund, H.S. [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Sahariya, Jagrati [Department of Physics, Manipal University, Jaipur 303007 (India); Kumar, Kishor [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India)

    2017-03-15

    Isotropic Compton profiles of transition metal based ceramics TaB and VB have been measured using {sup 137}Cs (661.65 keV) γ-ray Compton spectrometer. The experimental momentum densities are compared with those deduced using linear combination of atomic orbitals (LCAO) with Hartree-Fock (HF), density functional theory (DFT) with Wu-Cohen generalized gradient approximation (WCGGA) and also the hybridization of HF and DFT (namely B3PW and PBE0) schemes. It is found that LCAO-DFT-WCGGA scheme based profiles give an overall better agreement with the experimental data, for both the borides. In addition, we have computed the Mulliken's population (MP) charge transfer data, energy bands, density of states and Fermi surface topology of both the borides using full potential-linearized augmented plane wave (FP-LAPW) and LCAO methods with DFT-WCGGA scheme. Cross-overs of Fermi level by the energy bands corresponding to B-2p and valence d-states of transition metals lead to metallic character in both the compounds. Equal-valence-electron-density profiles and MP analysis suggest more ionic character of VB than that of TaB.

  14. Experimental electron density studies as key for understanding the chemical and physical properties in selected model systems; Experimentelle Elektronendichtestudien als Schluessel zum Verstaendnis chemischer und physikalischer Eigenschaften in ausgewaehlten Modellsystemen

    Energy Technology Data Exchange (ETDEWEB)

    Hauf, Christoph

    2014-12-17

    The topological analysis of experimentally determined electron density distributions, employing the quantum theory of atoms in molecules developed by Richard FW Bader, was used in this thesis to study chemically or physically motivated questions in appropriate model systems. First, transition metal complexes with activated C-H bonds or Si-H bonds were examined which led to a better understanding of agostic interactions. An important tool during these investigations is the so called atomic graph, which describes the characteristic spatial arrangement of the critical points of the Laplacefield of the electron density distribution in the valence shell of the relevant atoms. It reveals zones with a locally concentrated or depleted electron density distribution. This leads to the empirical rule, that a strong activation of C-H bonds or Si-H bonds is only observed when the hydrogen atom faces a pronounced charge depletion zone at the transition metal atom. In addition, the quasi one-dimensional rare-earth transition metal carbides Sc{sub 3}FeC{sub 4}, Sc{sub 3}CoC{sub 4} and Sc{sub 3}NiC{sub 4} were examined. Although all three compounds are isotypic at room temperature, it was revealed during this thesis, that only Sc{sub 3}CoC{sub 4} undergoes a structural phase transition at a temperature of ∝ 70 K and becomes superconducting below a critical temperature of 4.5 K. The main reason for this behaviour is the variation of the valence electrons through the exchange of Fe by Co or Ni. This results in the occupation of progressively higher energy electronic states and a raising of the Fermi level. The change in the nature of the electronic states at the Fermi level is in turn reflected by the different atomic graphs of the transition metal atoms and the distinct physical properties of these three compounds.

  15. Pressure-induced changes in the electronic structure of americium metal

    Science.gov (United States)

    Söderlind, Per; Moore, K. T.; Landa, A.; Sadigh, B.; Bradley, J. A.

    2011-08-01

    We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating the presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV phase, but does not agree with modern dynamical-mean-field theory (DMFT) results. Our DFT model further suggests insignificant changes of the 5f valence under pressure in agreement with recent resonant x-ray emission spectroscopy, but in contradiction to the DMFT predictions. The influence of pressure on the 5f valency in the actinides is discussed and is shown to depend in a nontrivial fashion on 5f-band position and occupation relative to the spd valence bands.

  16. Secondary electron emission from insulators

    International Nuclear Information System (INIS)

    Kanaya, K.; Ono, S.; Ishigaki, F.

    1978-01-01

    The high yield of secondary electron emission from insulators due to electron bombardment may be the result of an increase of the depth of escape. The free-electron scattering theory is applied to the high energy of primary beams, but cannot be applied to the low energy of secondary escaping beams because of the large energy gap of the insulators. The plasmon loss with the valence electron is considered when the secondary electrons escape. Based on the energy retardation power formula of the penetration and energy loss of an electron probe into solid targets, secondary electron emissions from insulators are calculated from the assumptions that the distribution of the secondary electrons due to both incident and back-scattered electrons within the target is isotropic and that it follows the absorption law of the Lenard type. The universal yield-energy curve of the secondary electron emission, which is deduced as a function of three parameters such as ionisation potential, valence electron and the back-scattered coefficient in addition to the free-electron density effect, is found to be in good agreement with the experimental results. (author)

  17. The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

    Science.gov (United States)

    Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

    2017-12-15

    The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  18. Density-dependent electron scattering in photoexcited GaAs

    DEFF Research Database (Denmark)

    Mics, Zoltán; D'’Angio, Andrea; Jensen, Søren A.

    2013-01-01

    —In a series of systematic optical pump - terahertz probe experiments we study the density-dependent electron scattering rate in photoexcited GaAs in a large range of carrier densities. The electron scattering time decreases by as much as a factor of 4, from 320 to 60 fs, as the electron density...

  19. Micro-Valences: Affective valence in neutral everyday objects

    OpenAIRE

    Sophie eLebrecht; Moshe eBar; Lisa F Barrett; Michael J Tarr

    2012-01-01

    Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses). Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the maj...

  20. Electron density and gas density measurements in a millimeter-wave discharge

    Energy Technology Data Exchange (ETDEWEB)

    Schaub, S. C., E-mail: sschaub@mit.edu; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J. [Plasma Science and Fusion Center, Massachusetts Institute of Technology 167 Albany St., Bldg. NW16, Cambridge, Massachusetts 02139 (United States)

    2016-08-15

    Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

  1. Electron density and gas density measurements in a millimeter-wave discharge

    International Nuclear Information System (INIS)

    Schaub, S. C.; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J.

    2016-01-01

    Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

  2. Effect of valence on the electromigration in silver

    International Nuclear Information System (INIS)

    Nguyen Van Doan

    1970-01-01

    It is shown that the apparent effective valence Z B ** of a solute deduced from experiments differs from the true effective valence Z B * defined in the atomic models by a corrective term due to the 'vacancy flow effect'. The experimental results suggest that this corrective term is very important and that it is negative for transition elements; this hypothesis is confirmed for the case of iron in a copper matrix. For the elements to the right of silver in the periodic table, where the correction can be neglected, the effective valence of the solute varies linearly with z (z + 1), z being the difference between the valency of the solute and the solvent; in contrast, the further the solute is from the solvent in the periodic table the more nearly the electronic structure of the ion at the saddle point resembles that of the ion at the equilibrium position. (author) [fr

  3. A UniChem and electron momentum spectroscopy investigations into the valence electronic structure of trans 1,3 butadiene

    Energy Technology Data Exchange (ETDEWEB)

    Michalewicz, M.T. [CSIRO, Supercomputing Support Group, Carlton, VIC (Australia). Division of Information Technology; Winkler, D.A. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Clayton, VIC (Australia). Div. of Chemical Physics; Brunger, M.J.; McCarthy, L.E. [Flinders Univ. of South Australia, Bedford Park, SA (Australia). School of Physical Sciences; Von Niessen, W. [Flinders Univ. of South Australia, Bedford Park, SA (Australia). School of Physical Sciences

    1996-09-01

    The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS) was applied to the trans 1,3 butadiene (C{sub 4}H{sub 6}) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. The usage of UniChem computational chemistry codes for the Flinders-developed AMOLD program allows to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene. The results of the many-body Green`s function calculation is also presented, to the ADC(3) level, for the binding energies and spectroscopic factors of the respective orbitals of C{sub 4}H{sub 6}. A critical comparison between the experimental and theoretical MDs allows to determine the optimum wavefunction from the basis sets studied. The determination of the wavefunction then allows to make further use of the UniChem package to derive butadiene`s chemically interesting molecular properties. A summary of these results and comparison of them with the previous results of other workers is presented. 23 refs., 2 tabs., 2 figs.

  4. A UniChem and electron momentum spectroscopy investigations into the valence electronic structure of trans 1,3 butadiene

    International Nuclear Information System (INIS)

    Michalewicz, M.T.; Winkler, D.A.; Brunger, M.J.; McCarthy, L.E.; Von Niessen, W.

    1996-09-01

    The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS) was applied to the trans 1,3 butadiene (C 4 H 6 ) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. The usage of UniChem computational chemistry codes for the Flinders-developed AMOLD program allows to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene. The results of the many-body Green's function calculation is also presented, to the ADC(3) level, for the binding energies and spectroscopic factors of the respective orbitals of C 4 H 6 . A critical comparison between the experimental and theoretical MDs allows to determine the optimum wavefunction from the basis sets studied. The determination of the wavefunction then allows to make further use of the UniChem package to derive butadiene's chemically interesting molecular properties. A summary of these results and comparison of them with the previous results of other workers is presented. 23 refs., 2 tabs., 2 figs

  5. Valence electron structure and properties of stabilized ZrO2

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    To reveal the properties of stabilizers in ZrO2 on nanoscopic levels, the valence electron structures of four stable ZrO2 phases and c-ZrO2 were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr atoms in c-ZrO2 doped with Ca and Mg dropped from B17 to B13, the hybridization levels of Zr atoms in c-ZrO2 doped with Y and Ce dropped from B17 to B15, and that the four stabilizing atoms all made the hybridization levels of O atoms drop from level 4 to level 2. The numbers of covalent electrons in the strongest covalent bond in the descending order are c-ZrO2>Zr0.82Ce0.18O2> Zr0.82Y0.18O1.91>Zr0.82Mg0.18O1.82>Zr0.82Ca0.18O1.82. The bond energies of the strongest covalent bond and the melting points of the solid solutions in the descending order are Zr0.82Ce0.18O2> c-ZrO2>Zr0.82Y0.18O1.91>Zr0.82Mg0.18O1.82>Zr0.82Ca0.18O1.82. The percent-ages of the total number of covalent electrons in the descending order are c-ZrO2>Zr0.82Y0.18O1.91> Zr0.82Ce0.18O2>Zr0.82Mg0.18O1.82> Zr0.82Ca0.18O1.82. From the above analysis, it can be concluded that the stabilizing degrees of the four stabilizers in the descending order are CaO> MgO>Y2O3>CeO2.

  6. Wigner-like crystallization of Anderson-localized electron systems with low electron densities

    CERN Document Server

    Slutskin, A A; Pepper, M

    2002-01-01

    We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the res...

  7. Analyticity of the density of electronic wavefunctions

    DEFF Research Database (Denmark)

    Fournais, Søren; Hoffmann-Ostenhof, Maria; Hoffmann-Ostenhof, Thomas

    2004-01-01

    We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in R^3 away from the nuclei.......We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in R^3 away from the nuclei....

  8. Electron densities in planetary nebulae

    International Nuclear Information System (INIS)

    Stanghellini, L.; Kaler, J.B.

    1989-01-01

    Electron densities for 146 planetary nebulae have been obtained for analyzing a large sample of forbidden lines by interpolating theoretical curves obtained from solutions of the five-level atoms using up-to-date collision strengths and transition probabilities. Electron temperatures were derived from forbidden N II and/or forbidden O III lines or were estimated from the He II 4686 A line strengths. The forbidden O II densities are generally lower than those from forbidden Cl III by an average factor of 0.65. For data sets in which forbidden O II and forbidden S II were observed in common, the forbidden O II values drop to 0.84 that of the forbidden S II, implying that the outermost parts of the nebulae might have elevated densities. The forbidden Cl II and forbidden Ar IV densities show the best correlation, especially where they have been obtained from common data sets. The data give results within 30 percent of one another, assuming homogeneous nebulae. 106 refs

  9. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  10. Theoretical calculations of valence states in Fe-Mo compounds

    International Nuclear Information System (INIS)

    Estrada, F; Navarro, O; Noverola, H; Suárez, J R; Avignon, M

    2014-01-01

    The half-metallic ferromagnetic double perovskite compound Sr 2 FeMoO 6 is considered as an important material for spintronic applications. It appears to be fundamental to understand the role of electronic parameters controlling the half-metallic ground state. Fe-Mo double perovskites usually present some degree of Fe/Mo disorder which generally increases with doping. In this work, we study the valence states of Fe-Mo cations in the off-stoichiometric system Sr 2 Fe 1+x Mo 1−x O 6 (−1 ≤ x ≤ 1/3) with disorder. Our results for Fe and Mo valence states are obtained using the Green functions and the renormalization perturbation expansion method. The model is based on a correlated electron picture with localized Fe-spins and conduction Mo-electrons interacting with the local spins via a double-exchange-type mechanism

  11. Valence-to-core-detected X-ray absorption spectroscopy

    DEFF Research Database (Denmark)

    Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper

    2014-01-01

    X-ray absorption spectroscopy (XAS) can provide detailed insight into the electronic and geometric structures of transition-metal active sites in metalloproteins and chemical catalysts. However, standard XAS spectra inherently represent an average contribution from the entire coordination...... environment with limited ligand selectivity. To address this limitation, we have investigated the enhancement of XAS features using valence-to-core (VtC)-detected XAS, whereby XAS spectra are measured by monitoring fluorescence from valence-to-core X-ray emission (VtC XES) events. VtC emission corresponds...... to transitions from filled ligand orbitals to the metal 1s core hole, with distinct energetic shifts for ligands of differing ionization potentials. VtC-detected XAS data were obtained from multiple valence emission features for a series of well-characterized Mn model compounds; taken together, these data...

  12. Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

    Science.gov (United States)

    Chapagain, N. P.; Rana, B.; Adhikari, B.

    2017-12-01

    Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

  13. Interferometer for electron density measurement in exploding wire plasma

    International Nuclear Information System (INIS)

    Batra, Jigyasa; Jaiswar, Ashutosh; Kaushik, T.C.

    2016-12-01

    Mach-Zehnder Interferometer (MZI) has been developed for measuring electron density profile in pulsed plasmas. MZI is to be used for characterizing exploding wire plasmas for correlating electron density dynamics with x-rays emission. Experiments have been carried out for probing electron density in pulsed plasmas produced in our laboratory like in spark gap and exploding wire plasmas. These are microsecond phenomenon. Changes in electron density have been registered in interferograms with the help of a streak camera for specific time window. Temporal electron density profiles have been calculated by analyzing temporal fringe shifts in interferograms. This report deals with details of MZI developed in our laboratory along with its theory. Basic introductory details have also been provided for exploding wire plasmas to be probed. Some demonstrative results of electron density measurements in pulsed plasmas of spark gap and single exploding wires have been described. (author)

  14. Core polarisation and configuration mixing in 58Ni studied by high resolution electron scattering

    International Nuclear Information System (INIS)

    Blok, H.

    1986-01-01

    The nucleus 58 Ni is studied by inelastic electron-scattering. This nucleus has two valence neutrons outside a closed 58 Ni core which implies that no valence protons contribute to the transitions and thus, besides configuration mixing of the valence neutrons, proton-core polarization can be studied in detail. From inelastic electron-scattering data one obtains the charge- and current-transition densities by determining the Fourier-Bessel transform of the cross sections measured over a wide range of linear momenta transferred to the nucleus. The results of an analysis of the excitation of two 0 ++ states at low-momentum transfer are presented. These transitions are particularly interesting for studying core-polarization contributions. (Auth.)

  15. Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P)

    International Nuclear Information System (INIS)

    Schneider, Jochen M.; Music, Denis; Sun Zhimei

    2005-01-01

    We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta 2 AC and Zr 2 AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta 2 AlC. The bulk moduli of both Ta 2 AC and Zr 2 AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

  16. Spectroscopic determination of valence band parameters in InP

    International Nuclear Information System (INIS)

    Lewis, R.A.; Lough, B.C.C.

    2003-01-01

    Full text: The general form of the Hamiltonian for an electron or hole in a semiconductor has been given by Luttinger. The valence band is characterised by three parameters - γ 1 , γ 2 , γ 3 -now commonly known as the Luttinger parameters. Despite many investigations there is still considerable uncertainty regarding the Luttinger parameters of InP. The situation has been reviewed by Hackenberg et al. These authors themselves sought to determine the Luttinger parameters by hot-electron luminescence and discovered that many Luttinger parameter triplets were consistent with their data. We employ a spectroscopic approach to estimating valence-band parameters in InP. Calculations have been made for both the unperturbed energy levels and the energy levels in a magnetic field of acceptor impurities in semiconductors characterised by different Luttinger parameters. We compare our recent experimental data for the transitions associated with the Zn acceptor impurity in InP in magnetic fields up to 30 T to determine the most appropriate set of valence-band parameters for InP

  17. Valence evaluation with approaching or withdrawing cues: directly testing valence-arousal conflict theory.

    Science.gov (United States)

    Wang, Yan Mei; Li, Ting; Li, Lin

    2017-07-19

    The valence-arousal conflict theory assumes that both valence and arousal will trigger approaching or withdrawing tendencies. It also predicts that the speed of processing emotional stimuli will depend on whether valence and arousal trigger conflicting or congruent motivational tendencies. However, most previous studies have provided evidence of the interaction between valence and arousal only, and have not provided direct proof of the interactive links between valence, arousal and motivational tendencies. The present study provides direct evidence for the relationship between approach-withdrawal tendencies and the valence-arousal conflict. In an empirical test, participants were instructed to judge the valence of emotional words after visual-spatial cues that appeared to be either approaching or withdrawing from participants. A three-way interaction (valence, arousal, and approach-withdrawal tendency) was observed such that the response time was shorter if participants responded to a negative high-arousal stimulus after a withdrawing cue, or to a positive low-arousal stimulus after an approaching cue. These findings suggest that the approach-withdrawal tendency indeed plays a crucial role in valence-arousal conflict, and that the effect depends on the congruency of valence, arousal and tendency at an early stage of processing.

  18. Titanium oxidation-reduction at low oxygen pressure under electron bombardment

    International Nuclear Information System (INIS)

    Brasca, R.; Passeggi, M.C.G.; Ferron, J.

    2006-01-01

    The effect of the electron bombardment on the first stages of the titanium oxidation process has been studied by means of Auger Electron Spectroscopy. Using Factor Analysis and the valence electron dependence behaviour of the titanium LMV Auger transition, we found that the process is strongly dependent on the oxygen pressure and electron current density. Depending on the irradiation conditions, films of different thickness and Ti oxidized states are obtained

  19. Interaction effects in liquids with low electron densities

    International Nuclear Information System (INIS)

    Warren, W.W. Jr.

    1987-01-01

    The author discusses two complementary classes of systems in which strong electron-electron or electron-ion interactions appear at low electron densities. The first are the expanded liquid alkali metals (cesium) in which electron correlation effects have a profound effect on the magnetic properties on the metallic side of the metal-nonmetal transition. The second group are molten alkali halides containing low densities of localized electrons introduced, say, by dissolution of small amounts of excess metal. (Auth.)

  20. Deriving the coronal hole electron temperature: electron density dependent ionization / recombination considerations

    International Nuclear Information System (INIS)

    Doyle, John Gerard; Perez-Suarez, David; Singh, Avninda; Chapman, Steven; Bryans, Paul; Summers, Hugh; Savin, Daniel Wolf

    2010-01-01

    Comparison of appropriate theoretically derived line ratios with observational data can yield estimates of a plasma's physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the assumption of excitation by electrons/protons followed by radiative decay. Furthermore, it is normal to use the so-called coronal approximation, i.e. one only considers ionization and recombination to and from the ground-state. A more accurate treatment is to include ionization/recombination to and from metastable levels. Here, we apply this to two lines from adjacent ionization stages, Mg IX 368 A and Mg X 625 A, which has been shown to be a very useful temperature diagnostic. At densities typical of coronal hole conditions, the difference between the electron temperature derived assuming the zero density limit compared with the electron density dependent ionization/recombination is small. This, however, is not the case for flares where the electron density is orders of magnitude larger. The derived temperature for the coronal hole at solar maximum is around 1.04 MK compared to just below 0.82 MK at solar minimum.

  1. X-ray photoelectron spectra structure of actinide compounds stipulated by electrons of the inner valence molecular orbitals (IVMO)

    International Nuclear Information System (INIS)

    Teterin, Yu. A.; Ivanov, K. E.

    1997-01-01

    Development of precise X-ray photoelectron spectroscopy using X-ray radiation hν< 1.5 KeV allowed to carry out immediate investigations of fine spectra structure of both weakly bond and deep electrons. Based on the experiments and the obtained results it may be concluded: 1. Under favourable conditions the inner valence molecular orbitals (IVMO) may form in all actinide compounds. 2. The XPS spectra fine structure stipulated by IVMO electrons allows to judge upon the degree of participation of the filled AO electrons in the chemical bond, on the structure o considered atom close environment and the bond lengths in compounds. For amorphous compounds the obtaining of such data based on X-ray structure analysis is restricted. 3. The summary contribution of IVMO electrons to the absolute value of the chemical bonding is comparable with the corresponding value of OMO electrons contribution to the atomic bonding. This fact is very important and new in chemistry. (author)

  2. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun

    2014-08-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  3. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun; Osman, Osman I; Aziz, Saadullah G; Winget, Paul; Bredas, Jean-Luc

    2014-01-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  4. Electronic properties and charge density of BexZn1− xTe alloys

    Indian Academy of Sciences (India)

    Electronic band structure calculations are performed for the BeZn1−Te (0 ≤ ≤ 1 in steps of 0.2) alloys following the empirical pseudopotential method. The alloying effects are modelled through the modified virtual crystal approximation. Throughout the composition, valence band maximum resides at the point.

  5. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  6. Lie algebraic approach to valence bond theory of π-electron systems: a preliminary study of excited states

    Science.gov (United States)

    Paldus, J.; Li, X.

    1992-10-01

    Following a brief outline of various developments and exploitations of the unitary group approach (UGA), and its extension referred to as Clifford algebra UGA (CAUGA), in molecular electronic structure calculations, we present a summary of a recently introduced implementation of CAUGA for the valence bond (VB) method based on the Pariser-Parr-Pople (PPP)-type Hamiltonian. The existing applications of this PPP-VB approach have been limited to groundstates of various π-electron systems or, at any rate, to the lowest states of a given multiplicity. In this paper the method is applied to the low-lying excited states of several archetypal models, namely cyclobutadiene and benzene, representing antiaromatic and aromatic systems, hexatriene, representing linear polyenic systems and, finally, naphthalene, representing polyacenes.

  7. Electron density profile in multilayer systems

    International Nuclear Information System (INIS)

    Toekesi, K.

    2004-01-01

    Complete text of publication follows. Electron energy loss spectroscopy (EELS) has been used extensively to study the multilayer systems, where the thickness of layers are in the nanometer range. These studies has received considerable attention because of its technological interest, for example in the nanotechnology. On the most fundamental level, its importance is derived from the basic physics that is involved. One key quantities of interest is the response of a many-body system to an external perturbation: How act and how modify the interface between the solid-solid or solid-vacuum the excitations in the solid and in the vicinity of the interfaces. In this work, as a starting point of such investigations we calculated the electron density profile for multilayer systems. Our approach employs the time-dependent density functional theory (TDDFT), that is, the solution of a time-dependent Schroedinger equation in which the potential and forces are determined selfconsistently from the dynamics governed by the Schroedinger equation. We treat the problem in TDDFT at the level of the local-density approximation (LDA). Later, the comparison of experimentally obtained loss functions and the theory, based on our TDDFT calculations can provide deeper understanding of surface physics. We performed the calculations for half-infinite samples characterized by r s =1.642 and r s =1.997. We also performed the calculations for double layer systems. The substrate was characterized by r s =1.997 and the coverage by r s =1.642. Fig. 1. shows the obtained electron density profile in LDA approximation. Because of the sharp cutoff of electronic wave vectors at the Fermi surface, the densities in the interior exhibit slowly decaying Friedel oscillations. To highlight the Friedel oscillation we enlarged the electron density profile in Fig. 1a. and Fig. 1b. The work was supported by the Hungarian Scientific Research Found: OTKA No. T038016, the grant 'Bolyai' from the Hungarian Academy of

  8. Pressure and irradiation effects on transport properties of samarium compounds with instable valence

    International Nuclear Information System (INIS)

    Morillo, J.

    1981-01-01

    Electron transport properties in samarium compounds with instable valence are studied in this thesis: from SmS in its integer valence phases at common pressure to SmB 6 compound IV at common pressure through SmSsub(1-x)Psub(x) (x 6 is presented [fr

  9. Determination of electron temperature and electron density in ...

    African Journals Online (AJOL)

    It is seen that the electron temperature increases from 5.8 × 102 oK to 7.83 × 104 oK as the pd is reduced from 130mm Hg × mm to 60 mm Hg × mm for argon. The electron densities increases from 2.8 × 1011/cm3 to 3.2 × 1011 /cm3 for the same variation of pds. For air the electron temperature increases from 3.6 × 104 oK to ...

  10. Wigner-like crystallization of Anderson-localized electron systems with low electron densities

    International Nuclear Information System (INIS)

    Slutskin, A.A.; Kovtun, H.A.; Pepper, M.

    2002-01-01

    We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the residual disorder of the AWG is characterized by a multi-valley ground-state degeneracy akin to that in a spin glass. Some general features of the AWG are discussed, and a new conduction mechanism of a creep type is predicted

  11. Pressure-induced valence change and moderate heavy fermion state in Eu-compounds

    Science.gov (United States)

    Honda, Fuminori; Okauchi, Keigo; Sato, Yoshiki; Nakamura, Ai; Akamine, Hiromu; Ashitomi, Yosuke; Hedo, Masato; Nakama, Takao; Takeuchi, Tetsuya; Valenta, Jaroslav; Prchal, Jiri; Sechovský, Vladimir; Aoki, Dai; Ōnuki, Yoshichika

    2018-05-01

    A pressure-induced valence transition has attracted much attention in Eu-compounds. Among them, EuRh2Si2, EuNi2Ge2, and EuCo2Ge2 reveal the valence transition around 1, 2, and 3 GPa, respectively. We have succeeded in growing single crystals of EuT2X2 (T: transition metal, X: Si, Ge) and studied electronic properties under pressure. EuRh2Si2 indicates a first-order valence transition between 1 and 2 GPa, with a large and prominent hysteresis in the electrical resistivity. At higher pressures, the first-order valence transition changes to a cross-over regime with an intermediate valence state. Tuning of the valence state with pressure is reflected in a drastic change of the temperature dependence of the electrical resistivity in EuRh2Si2 single crystals. Effect of pressure on the valence states on EuRh2Si2, EuIr2Si2, EuNi2Ge2, and EuCo2Ge2, as well as an isostructural related compound EuGa4, are reviewed.

  12. Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

    Science.gov (United States)

    Morita, Kazuki; Yasuoka, Kenji

    2018-03-01

    Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

  13. Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

    Directory of Open Access Journals (Sweden)

    Kazuki Morita

    2018-03-01

    Full Text Available Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

  14. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  15. Potential and electron density calculated for freely expanding plasma by an electron beam

    International Nuclear Information System (INIS)

    Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.

    2011-01-01

    This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.

  16. The effect of impurities on the electronic properties of MgO

    Energy Technology Data Exchange (ETDEWEB)

    Jalili, Seifollah [Department of Chemistry, K.N. Toosi University of Technology, P.O. Box 16315-1618, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)], E-mail: sjalili@nano.ipm.ac.ir; Majidi, Roya [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

    2008-10-01

    The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively.

  17. The effect of impurities on the electronic properties of MgO

    International Nuclear Information System (INIS)

    Jalili, Seifollah; Majidi, Roya

    2008-01-01

    The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively

  18. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

    Energy Technology Data Exchange (ETDEWEB)

    Levy, Mel, E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Department of Physics, North Carolina A and T State University, Greensboro, North Carolina 27411 (United States); Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States); Anderson, James S. M.; Zadeh, Farnaz Heidar; Ayers, Paul W., E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario (Canada)

    2014-05-14

    Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations.

  19. Barium contributions to the valence electronic structure of YBa2Cu3O7-δ, PrBa2Cu3O7-δ, and other barium-containing compounds

    International Nuclear Information System (INIS)

    Mueller, D.R.; Wallace, J.S.; Jia, J.J.; O'Brien, W.L.; Dong, Q.; Callcott, T.A.; Miyano, K.E.; Ederer, D.L.

    1995-01-01

    Monochromatic photon beams were used to excite barium N IV,V soft x-ray emission spectra from YBa 2 Cu 3 O 7-δ , PrBa 2 Cu 3 O 7-δ , BaF 2 , and BaTiO 3 . Near threshold excitation was used to demonstrate that small contributions to the barium N V and N IV emission spectra in the energy region above the 5p→4d core-core transitions do not arise as satellite emission from transitions in multiply excited atoms but rather occur as a result of transitions from the valence states. The emission spectrum of YBa 2 Cu 3 O 7-δ and PrBa 2 Cu 3 O 7-δ reveals a contribution to the electronic density of states at the barium site in the region near the Fermi level. The YBa 2 Cu 3 O 7-δ compound is a superconductor and PrBa 2 Cu 3 O 7-δ is an insulator. It has been proposed that the difference between them is due to mixing of praseodymium and barium among the sites occupied by yttrium and barium, with an accompanying change in electronic structure. However, our measurements indicate that the barium partial density of states for the two compounds are essentially identical

  20. Experimental core electron density of cubic boron nitride

    DEFF Research Database (Denmark)

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

    as well as experimental result. The redistribution of electron density will, if not accounted for, result in increased thermal parameters. It is estimated that 1.7-2 electrons is transferred from boron to nitrogen. [1]: N. Bindzus, T. Straasø, N. Wahlberg, J. Becker, L. Bjerg, N. Lock, A.-C. Dippel, and B......Experimental core electron density of cubic boron nitride Nanna Wahlberg*, Niels Bindzus*, Lasse Bjerg*, Jacob Becker*, and Bo B. Iversen* *Aarhus University, Department of Chemistry, CMC, Langelandsgade 140, 8000 Århus, Denmark The resent progress in powder diffraction provides data of quality...... obtained. The displacement parameters reported here are significantly lower than those previously reported, stressing the importance of an adequate description of the core density. The charge transfer from boron to nitrogen clearly affects the inner electron density, which is evident from theoretical...

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

    DEFF Research Database (Denmark)

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

    2009-01-01

    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 increa...

  2. Direct Electron Impact Excitation of Rydberg-Valence States of Molecular Nitrogen

    Science.gov (United States)

    Malone, C. P.; Johnson, P. V.; Liu, X.; Ajdari, B.; Muleady, S.; Kanik, I.; Khakoo, M. A.

    2012-12-01

    Collisions between electrons and neutral N2 molecules result in emissions that provide an important diagnostic probe for understanding the ionospheric energy balance and the effects of space weather in upper atmospheres. Also, transitions to singlet ungerade states cause N2 to be a strong absorber of solar radiation in the EUV spectral range where many ro-vibrational levels of these Rydberg-valence (RV) states are predissociative. Thus, their respective excitation and emission cross sections are important parameters for understanding the [N]/[N2] ratio in the thermosphere of nitrogen dominated atmospheres. The following work provides improved constraints on absolute and relative excitation cross sections of numerous RV states of N2, enabling more physically accurate atmospheric modeling. Here, we present recent integral cross sections (ICSs) for electron impact excitation of RV states of N2 [6], which were based on the differential cross sections (DCSs) derived from electron energy-loss (EEL) spectra of [5]. This work resulted in electronic excitation cross sections over the following measured vibrational levels: b 1Πu (v‧=0-14), c3 1Πu (v‧=0-3), o3 1Πu (v‧=0-3), b‧ 1Σu+ (v‧=0-10), c‧4 1Σu+ (v‧=0-3), G 3Πu (v‧=0-3), and F 3Πu (v‧=0-3). We further adjusted the cross sections of the RV states by extending the vibronic contributions to unmeasured v‧-levels via the relative excitation probabilities (REPs) as discussed in [6]. This resulted in REP-scaled ICSs over the following vibrational levels for the singlet ungerade states: b(0-19), c3(0-4), o3(0-4), b‧(0-16), and c‧4(0-8). Comparison of the ICSs of [6] with available EEL based measurements, theoretical calculations, and emission based work generally shows good agreement within error estimations, except with the recent reevaluation provided by [1]. Further, we have extended these results, using the recent EEL data of [3], to include the unfolding of better resolved features above ~13

  3. Double-valence-fluctuating molecules and superconductivity

    International Nuclear Information System (INIS)

    Hirsch, J.E.; Scalapino, D.J.

    1985-01-01

    We discuss the possibility of ''double-valence-fluctuating'' molecules, having two ground-state configurations differing by two electrons. We propose a possible realization of such a molecule, and experimental ways to look for it. We argue that a weakly coupled array of such molecules should give rise to a strong-coupling Shafroth-Blatt-Butler superconductor, with a high transition temperature

  4. On-Ball Doping of Fullerenes : The Electronic Structure of C59N Dimers from Experiment and Theory

    NARCIS (Netherlands)

    Pichler, Thomas; Knupfer, Martin; Golden, Mark S.; Haffner, Stefan; Friedlein, Rainer; Fink, Jörg; Andreoni, Wanda; Curioni, Alessandro; Keshavarz-K, Majid; Bellavia-Lund, Cheryl; Sastre, Angela; Hummelen, Jan-Cornelis; Wudl, Fred

    1997-01-01

    We present the first studies of the electronic structure of the heterofullerene (C59N)2 using electron energy-loss spectroscopy in transmission, photoemission spectroscopy, and density functional theory calculations. Both the C 1s excitation spectra and valence band photoemission show negligible

  5. Tomography of the ionospheric electron density with geostatistical inversion

    Directory of Open Access Journals (Sweden)

    D. Minkwitz

    2015-08-01

    Full Text Available In relation to satellite applications like global navigation satellite systems (GNSS and remote sensing, the electron density distribution of the ionosphere has significant influence on trans-ionospheric radio signal propagation. In this paper, we develop a novel ionospheric tomography approach providing the estimation of the electron density's spatial covariance and based on a best linear unbiased estimator of the 3-D electron density. Therefore a non-stationary and anisotropic covariance model is set up and its parameters are determined within a maximum-likelihood approach incorporating GNSS total electron content measurements and the NeQuick model as background. As a first assessment this 3-D simple kriging approach is applied to a part of Europe. We illustrate the estimated covariance model revealing the different correlation lengths in latitude and longitude direction and its non-stationarity. Furthermore, we show promising improvements of the reconstructed electron densities compared to the background model through the validation of the ionosondes Rome, Italy (RO041, and Dourbes, Belgium (DB049, with electron density profiles for 1 day.

  6. Study of unstable valences of cadmium and samarium by pulse radiolysis. Influence of complexation by some synthetical ionophores

    International Nuclear Information System (INIS)

    Lerat-Parizot, O.

    1992-01-01

    Instable valences of cations in solution are evidenced by pulse radiolysis, in spite of a lifetime often lower than a milli-second they participate to electron transfer reactions, owing to their redox potential. In this work are studied Cd + and Sm 2+ obtained respectively by reduction of Cd 2+ and Sm 3+ by a solvated electron. The reactivity of Cd + in a cryptand and in a coronand is studied; it is a powerful reducing agent (redox potential -2V) going back to the stable valence by electron transfer to an acceptor. Transfer kinetics is studied by reduction of organic molecules, effect of solvents and ligands is also examined. For samarium the reduction kinetics by hydrated electrons is increased when the ion is in a cryptand in agreement with electrochemical observations, showing that the valence 2+ is stabilized in respect to the valence 3+ for lanthanides. The difference of behaviour between Cd + and Sm 2+ is probably due to the fact that for Cd the transferred electron comes from the external layer and for Sm it is a f electron protected by the 5s and 5p orbitals

  7. Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

    Science.gov (United States)

    Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

    2018-01-01

    In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

  8. Valence effects of sorption: laboratory control of valence state

    International Nuclear Information System (INIS)

    Meyer, R.E.; Arnold, W.D.; Case, F.I.

    1984-01-01

    Estimation of the rates of migration of nuclides from nuclear waste repositories required knowledge of the interaction of these nuclides with the components of the geological formations in the path of the migration. These interactions will be dependent upon the valence state and speciation of the nuclide. If the valence state is not known, then there can be little confidence in use of the data for safety analysis. An electrochemical method of valence state control was developed which makes use of a porous electrode in a flow system containing a column of the adsorbent. By use of this method and solvent extraction analyses of the valence states, a number of reactions of interest to HLW repositories were investigated. These include the reduction of Np(V) and Tc(VII) by crushed basalt and other minerals. For the reduction of Np(V) by basalt, the experiments indicate that sorption on basalt increases with pH and that most of the Np is reduced to Np(IV). The adsorbed Np(IV) is very difficult to remove from the basalt. For the experiments with Tc(VII), the results are considerably more complicated. The results of these experiments are used to assess some of the techniques and methods currently used in safety analyses of proposed HLW repositories. Perhaps the most important consideration is that predictive modeling of valence change reactions, such as the reduction of Np(V) and Tc(VII), must be used with considerable caution, and the occurrence of such reactions should be verified as best as possible with experiments using valence state control and analyses. 13 references, 3 figures, 1 table

  9. Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

    Science.gov (United States)

    Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter; Nazarewicz, Witold

    2018-02-01

    Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7 p electronic shell becomes so large (˜10 eV ) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. This effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.

  10. Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

    International Nuclear Information System (INIS)

    Attarian Shandiz, M.; Gauvin, R.

    2014-01-01

    The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy was modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.

  11. Teaching Chemistry with Electron Density Models

    Science.gov (United States)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  12. Electronic states in clusters of H forms of zeolites with variation of the Si/Al ratio

    International Nuclear Information System (INIS)

    Gun'ko, V.M.

    1987-01-01

    Fragments of H forms of zeolites of the faujasite type including up to 12 silicon- and aluminum-oxygen tetrahedrons and having different Si/Al ratios have been calculated in the cluster approximation by the MINDO/3 and CNDO/2 methods. The dependence of the integral and orbital densities of electronic states in the clusters on the aluminum content has been investigated. It has been shown that the profiles of the s- and p-orbital density of states of Al remain practically unchanged as the Si/Al ratio is lowered and that the maxima of the orbital density of states of Si broaden, and new maxima appear at the bottom and top of the valence band. When the acidity of the structural OH groups is lowered, the maxima of the orbital density of states of the H atoms are displaced appreciably only in the deep valence band, while in the upper valence band the positions of the peaks of the s-orbital density of states of the H atoms remain constant. Satisfactory agreement of the calculated orbital densities of states of Si, Al, and O with the corresponding x-ray photoelectron spectra has been obtained. In the deep valence band the data from the MINDO/3 method are better than those from the CNDO/2 method and reproduce the positions of the maxima in the x-ray photoelectron spectra

  13. Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

    Energy Technology Data Exchange (ETDEWEB)

    Bajaj, Sanyam, E-mail: bajaj.10@osu.edu; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Reza, Shahed; Chumbes, Eduardo M. [Raytheon Integrated Defense Systems, Andover, Massachusetts 01810 (United States); Khurgin, Jacob [Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rajan, Siddharth [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Department of Material Science and Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-10-12

    We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.

  14. Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

    International Nuclear Information System (INIS)

    Bajaj, Sanyam; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang; Reza, Shahed; Chumbes, Eduardo M.; Khurgin, Jacob; Rajan, Siddharth

    2015-01-01

    We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10 7  cm/s at a low sheet charge density of 7.8 × 10 11  cm −2 . An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs

  15. Generalized oscillator strengths for some higher valence-shell excitations of krypton atom

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The valence-shell excitations of krypton atom have been investigated by fast electron impact with an angle-resolved electron-energy-loss spectrometer. The generalized oscillator strengths for some higher mixed valence-shell excitations in 4d, 4f, 5p, 5d, 6s, 6p, 7s ← 4p of krypton atom have been determined. Their profiles are discussed, and the generalized oscillator strengths for the electric monopole and quadrupole excitations in 5p ← 4p are compared with the calculations of Amusia et al. (Phys. Rev. A 67 022703 (2003)). The differences between the experimental results and theoretical calculations show that more studies are needed.

  16. Evaluation of macromolecular electron-density map quality using the correlation of local r.m.s. density

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Berendzen, Joel

    1999-01-01

    The correlation of local r.m.s. density is shown to be a good measure of the presence of distinct solvent and macromolecule regions in macromolecular electron-density maps. It has recently been shown that the standard deviation of local r.m.s. electron density is a good indicator of the presence of distinct regions of solvent and protein in macromolecular electron-density maps [Terwilliger & Berendzen (1999 ▶). Acta Cryst. D55, 501–505]. Here, it is demonstrated that a complementary measure, the correlation of local r.m.s. density in adjacent regions on the unit cell, is also a good measure of the presence of distinct solvent and protein regions. The correlation of local r.m.s. density is essentially a measure of how contiguous the solvent (and protein) regions are in the electron-density map. This statistic can be calculated in real space or in reciprocal space and has potential uses in evaluation of heavy-atom solutions in the MIR and MAD methods as well as for evaluation of trial phase sets in ab initio phasing procedures

  17. Compton profiles and electronic structure of HgBr{sub 2} and HgI{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, G.; Dashora, Alpa [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan (India); Sharma, M. [Physics Division, State Forensic Science Laboratory, Jaipur, 302016 Rajasthan (India); Ahuja, B.L. [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan (India)], E-mail: blahuja@yahoo.com

    2010-02-15

    In this paper, we present the first-ever experimental Compton line shapes of HgBr{sub 2} and HgI{sub 2} using {sup 137}Cs Compton spectrometer. To compare our experimental momentum densities, we have computed the Compton profiles using Hartree-Fock and density functional theory within linear combination of atomic orbitals. We have also computed the energy bands and density of states using the linear combination of atomic orbitals and full potential linearized augmented plane wave method. On the basis of equal-valence-electron-density profiles, it is seen that HgI{sub 2} is more covalent than HgBr{sub 2} which is in agreement with the valence charge densities. The experimental isotropic profiles are found to be relatively in better agreement with the Hartree-Fock data. We have also discussed the photoluminescence and detection properties of both the halides.

  18. An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics

    Science.gov (United States)

    Valdivia, M. P.; Stutman, D.; Stoeckl, C.; Theobald, W.; Mileham, C.; Begishev, I. A.; Bromage, J.; Regan, S. P.

    2016-02-01

    X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 1023 cm-3 in a low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of x-ray source-size, similar to conventional radiography.

  19. Electronic and optical properties of the SiB{sub 2}O{sub 4} (B=Mg, Zn, and Cd) spinel oxides: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional

    Energy Technology Data Exchange (ETDEWEB)

    Allali, D. [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Safi, E. Muhammad Abud Al [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Department of Physics, Faculty of Science and Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942 (Saudi Arabia); Chegaar, M. [Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria); Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilson (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

    2014-06-15

    We report ab initio density functional theory calculations of the structural, electronic and optical properties of the spinel oxides SiMg{sub 2}O{sub 4}, SiZng{sub 2}O{sub 4}, and SiCd{sub 2}O{sub 4} using the full-potential linearized augmented plane-wave method. The structural parameters calculated using both the local density and generalized gradient approximations to the exchange-correlation potential are consistent with the literature data. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. We predict a direct band gap in all of the considered SiB{sub 2}O{sub 4} compounds, and the band gaps continuously decrease as the atomic size of the B element increases. The decrease in the fundamental direct band gap (Γ–Γ) from SiMg{sub 2}O{sub 4} to SiZn{sub 2}O{sub 4} to SiCd{sub 2}O{sub 4} can be attributed to p–d mixing in the upper valence bands of SiZn{sub 2}O{sub 4} and SiCd{sub 2}O{sub 4}. The lowest conduction band is well dispersive, similar to that found for transparent conducting oxides such as ZnO. This band is mainly defined by the s and p electrons of the Si and B (B=Mg, Zn, Cd) atoms. The topmost valence band is considerably less dispersive and is defined by O-2p and B–d electrons. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band that were calculated. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function were estimated. We find that the value of the zero-frequency limit of the dielectric function ε(0) increases as the band gap decreases. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures.

  20. Determination of Jupiter's electron density profile from plasma wave observations

    International Nuclear Information System (INIS)

    Gurnett, D.A.; Scarf, F.L.; Kurth, W.S.; Shaw, R.R.; Poynter, R.L.

    1981-01-01

    This paper summarizes the electron density measurements obtained in the Jovian magnetosphere from the plasma wave instruments on the Voyager 1 and 2 spacecraft. Three basic techniques are discussed for determining the electron density: (1) local measurements from the low-frequency cutoff of continuum radiation, (2) local measurements from the frequency of upper hybrid resonance emissions, and (3) integral measurements from the dispersion of whistlers. The limitations and advantages of each technique are critically reviewed. In all cases the electron densities are unaffected by spacecraft charging or sheath effects, which makes these measurements of particular importance for verifying in situ plasma and low-energy charged particle measurments. In the outer regions of the dayside magnetosphere, beyond about 40 R/sub J/, the electron densities range from about 3 x 10 -3 to 3 x 10 -2 cm -3 . On Voyager 2, several brief excursions apparently occurred into the low-density region north of the plasma sheet with densities less than 10 -3 cm -3 . Approaching the planet the electron density gradually increases, with the plasma frequency extending above the frequency range of the plasma wave instrument (56 kHz, or about 38 electrons cm -3 ) inside of about 8 R/sub J/. Within the high-density region of the Io plasma torus, whistlers provide measurements of the north-south scale height of the plasma torus, with scale heights ranging from about 0.9 to 2.5 R/sub J/

  1. Band width and multiple-angle valence-state mapping of diamond

    International Nuclear Information System (INIS)

    Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J.

    1997-01-01

    The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid's many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of ±1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84 degrees cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space

  2. Band width and multiple-angle valence-state mapping of diamond

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.

  3. Limitations in accurate electron density studies

    International Nuclear Information System (INIS)

    Wal, R. van der.

    1982-01-01

    Most of X-ray diffraction studies are devoted to the determination of three-dimensional crystal structures from the electron density distributions. In these cases the density distributions are described by the independent atom model (IAM model), which consists of a superposition of spherically averaged free atom densities, which are smeared by thermal vibrations. During the last few decades studies have been made into the deviations of the density distribution from the IAM model, which enables a study of the chemical binding between atoms. The total density can be described using pseudo-atom multipole models as a superposition of aspherical pseudo-atom densities. A fundamental problem is that the separation of this density into an IAM and a deformation part is not unique. This thesis considers the problem and besides deformation densities from X-ray diffraction also considers the corresponding deformation electric field and deformation potential. (C.F.)

  4. Topside electron density at low latitudes

    International Nuclear Information System (INIS)

    Ezquer, R.G.; Cabrera, M.A.; Flores, R.F.; Mosert, M.

    2002-01-01

    The validity of IRI to predict the electron density at the topside electron density profile over the low latitude region is checked. The comparison with measurements obtained with the Taiyo satellite during low solar activity shows that, the disagreement between prediction and measurement is lower than 40% for 70% of considered cases. These IRI predictions are better than those obtained in a previous work at the southern peak of the equatorial anomaly for high solar activity. Additional studies for low solar activity, using ionosonde data as input parameters in the model, are needed in order to check if the observed deviations are due to the predicted peak characteristics or to the predicted shape of the topside profile. (author)

  5. Pressure induced valence transitions in the Anderson lattice model

    International Nuclear Information System (INIS)

    Bernhard, B.H.; Coqblin, B.

    2009-01-01

    We apply the equation of motion method to the Anderson lattice model, which describes the physical properties of heavy fermion compounds. In particular, we focus here on the variation of the number of f electrons with pressure, associated to the crossover from the Kondo regime to the intermediate valence regime. We treat here the non-magnetic case and introduce an improved approximation, which consists of an alloy analogy based decoupling for the Anderson lattice model. It is implemented by partial incorporation of the spatial correlations contained in higher-order Green's functions involved in the problem that have been formerly neglected. As it has been verified in the framework of the Hubbard model, the alloy analogy avoids the breakdown of sum rules and is more appropriate to explore the asymmetric case of the periodic Anderson Hamiltonian. The densities of states for a simple cubic lattice are calculated for various values of the model parameters V, t, E f , and U.

  6. Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

    International Nuclear Information System (INIS)

    Gori-Giorgi, Paola; Savin, Andreas

    2006-01-01

    The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the electron-electron coalescence condition for a modified (long-range-only) interaction. A general relation for the on-top (zero electron-electron distance) pair density is derived, and its usefulness is discussed with some examples. For the special case of the uniform electron gas, a simple parametrization of the on-top pair density for a long-range only interaction is presented and supported by calculations within the ''extended Overhauser model.'' The results of this work can be used to build self-interaction corrected short-range correlation energy functionals

  7. Attractive electron correlation in wide band gap semiconductors by electron-photon interaction

    International Nuclear Information System (INIS)

    Takeda, Hiroyuki; Yoshino, Katsumi

    2004-01-01

    We theoretically demonstrate attractive electron correlation in wide band gap semiconductors by electron-photon interaction. At low temperature, wavevectors of electromagnetic waves absorbed in wide band gap semiconductors cannot be neglected for wavevectors of electron waves; that is, electromagnetic waves affect the movements of electrons. In particular, attractive interaction occurs between two electrons when one electron changes from a valence band to a conduction band and the other electron changes from a conduction band to a valence band

  8. Electron localization in a mixed-valence diniobium benzene complex.

    Science.gov (United States)

    Gianetti, Thomas L; Nocton, Grégory; Minasian, Stefan G; Kaltsoyannis, Nikolas; Kilcoyne, A L David; Kozimor, Stosh A; Shuh, David K; Tyliszczak, Tolek; Bergman, Robert G; Arnold, John

    2015-02-01

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)N t Bu] 2 (μ-C 6 H 6 )} (BDI = N , N '-diisopropylbenzene-β-diketiminate) with Ag[B(C 6 F 5 ) 4 ] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)N t Bu] 2 (μ-C 6 H 6 )}{B(C 6 F 5 ) 4 }. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L 3,2 -edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that is not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the δ-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.

  9. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

    Energy Technology Data Exchange (ETDEWEB)

    Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica (Portugal); Duflot, D. [Univ. Lille, UMR 8523–Physique des Lasers Atomes et Molécules, F-59000 Lille (France); CNRS, UMR 8523, F-59000 Lille (France); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Śmiałek, M. A. [Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA Milton Keynes (United Kingdom); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Brunger, M. J. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2016-07-21

    We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ{sup ∗}(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).

  10. Electron density measurements in the TRIAM-1 tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Mitarai, O; Nakashima, H; Nakamura, K; Hiraki, N; Toi, K [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics

    1980-02-01

    Electron density measurements in the TRIAM-1 tokamak are carried out by a 140 GHz microwave interferometer. To follow rapid density variations, a high-speed direct-reading type interferometer is constructed. The density of (1 - 20) x 10/sup 13/ cm/sup -3/ is measured.

  11. Electron density measurements in the TRIAM-1 tokamak

    International Nuclear Information System (INIS)

    Mitarai, Osamu; Nakashima, Hisatoshi; Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo

    1980-01-01

    Electron density measurements in the TRIAM-1 tokamak are carried out by a 140 GHz microwave interferometer. To follow rapid density variations, a high-speed direct-reading type interferometer is constructed. The density of (1 - 20) x 10 13 cm -3 is measured. (author)

  12. Thermal and electron transport studies on the valence fluctuating compound YbNiAl4

    Science.gov (United States)

    Falkowski, M.; Kowalczyk, A.

    2018-05-01

    We report the thermoelectric power S and thermal conductivity κ measurements on the valence fluctuating compound YbNiAl4, furthermore taking into account the impact of the applied magnetic field. We discuss our new results with revisiting the magnetic [χ(T)], transport [ρ(T)], and thermodynamic [Cp(T)] properties in order to better understand the phenomenon of thermal and electron transport in this compound. The field dependence of the magnetoresistivity data is also given. The temperature dependence of thermoelectric power S(T) was found to exhibit a similar behaviour as expected for Yb-based compounds with divalent or nearly divalent Yb ions. In addition, the values of total thermal conductivity as a function of temperature κ(T) of YbNiAl4 are fairly low compared to those of pure metals which may be linked to the fact that the conduction band is perturbed by strong hybridization. A deeper analysis of the specific heat revealed the low-T anomaly of the ratio Cp(T)/T3, most likely associated with the localized low-frequency oscillators in this alloy. In addition, the Kadowaki-Woods ratio and the Wilson ratio are discussed with respect to the electronic correlations in YbNiAl4.

  13. Valency and type conversion in CuInSe2 with H2 plasma exposure: A photoemission investigation

    International Nuclear Information System (INIS)

    Nelson, A.J.; Frigo, S.P.; Rosenberg, R.

    1993-01-01

    The effect of H 2 plasma exposure on CuInSe 2 was studied by synchrotron radiation soft-x-ray photoemission spectroscopy. The low-power H 2 plasma was generated with a commercial electron cyclotron resonance plasma source using pure H 2 with the plasma exposure being performed at 200 degree C. In situ photoemission measurements were acquired after each plasma exposure in order to observe changes in the valence-band electronic structure as well as changes in the In 4d and Se 3d core lines. The results were correlated in order to relate changes in surface chemistry to the electronic structure. These measurements indicate that the H 2 plasma exposure type converts the CuInSe 2 surface to an n-type surface as well as converting the In +3 valency state to an In +1 valency state

  14. Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach

    International Nuclear Information System (INIS)

    Fasshauer, Elke; Pernpointner, Markus; Gokhberg, Kirill

    2013-01-01

    In this work we investigate interatomic electronic decay processes taking place in mixed argon-xenon clusters upon the inner-valence ionization of an argon center. We demonstrate that both interatomic Coulombic decay and electron-transfer mediated decay (ETMD) are important in larger rare gas clusters as opposed to dimers. Calculated secondary electron spectra are shown to depend strongly on the spin-orbit coupling in the final states of the decay as well as the presence of polarizable environment. It follows from our calculations that ETMD is a pure interface process taking place between the argon-xenon layers. The interplay of all these effects is investigated in order to arrive at a suitable physical model for the decay of inner-valence vacancies taking place in mixed ArXe clusters.

  15. Magnetic-field-induced valence transition in rare-earth systems

    Indian Academy of Sciences (India)

    In the present work we investigate the scaling behavior observed experimentally based on an electronic model which has not yet been attempted. 2. The model and approximation. The Hamiltonian of the periodic Anderson model (PAM) with Falicov–Kimball term used to describe both continuous and discontinuous valence ...

  16. Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

    Science.gov (United States)

    Kumar, Krishan; Moudgil, R K

    2012-10-17

    We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

  17. Simulation of the electron cloud density in BEPC II

    International Nuclear Information System (INIS)

    Liu Yudong; Guo Zhiyuan; Wang Jiuqing

    2004-01-01

    Electron Cloud Instability (ECI) may take place in positron storage ring when the machine is operated with multi-bunch positron beam. According to the actual shape of the vacuum chamber in the BEPC II, a program has been developed. With the code, authors can calculate the electron density in the chamber with different length of antechamber and the different secondary electron yield respectively. By the simulation, the possibility to put clearing electrodes in the chamber to reduce the electron density in the central region of the chamber is investigated. The simulation provides meaningful and important results for the BEPC II project and electron cloud instability research

  18. A quantitative study of valence electron transfer in the skutterudite compound CoP3 by combining x-ray induced Auger and photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Diplas, S; Prytz, Oe; Karlsen, O B; Watts, J F; Taftoe, J

    2007-01-01

    We use the sum of the ionization and Auger energy, the so-called Auger parameter, measured from the x-ray photoelectron spectrum, to study the valence electron distribution in the skutterudite CoP 3 . The electron transfer between Co and P was estimated using models relating changes in Auger parameter values to charge transfer. It was found that each P atom gains 0.24 e - , and considering the unit formula CoP 3 this is equivalent to a donation of 0.72 e - per Co atom. This is in agreement with a recent electron energy-loss spectroscopy study, which indicates a charge transfer of 0.77 e - /atom from Co to P

  19. Electronic structure and electron momentum density in TiSi

    Energy Technology Data Exchange (ETDEWEB)

    Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2013-03-01

    We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  20. Precision Electron Density Measurements in the SSX MHD Wind Tunnel

    Science.gov (United States)

    Suen-Lewis, Emma M.; Barbano, Luke J.; Shrock, Jaron E.; Kaur, Manjit; Schaffner, David A.; Brown, Michael R.

    2017-10-01

    We characterize fluctuations of the line averaged electron density of Taylor states produced by the magnetized coaxial plasma gun of the SSX device using a 632.8 nm HeNe laser interferometer. The analysis method uses the electron density dependence of the refractive index of the plasma to determine the electron density of the Taylor states. Typical magnetic field and density values in the SSX device approach about B ≅ 0.3 T and n = 0 . 4 ×1016 cm-3 . Analysis is improved from previous density measurement methods by developing a post-processing method to remove relative phase error between interferometer outputs and to account for approximately linear phase drift due to low-frequency mechanical vibrations of the interferometer. Precision density measurements coupled with local measurements of the magnetic field will allow us to characterize the wave composition of SSX plasma via density vs. magnetic field correlation analysis, and compare the wave composition of SSX plasma with that of the solar wind. Preliminary results indicate that density and magnetic field appear negatively correlated. Work supported by DOE ARPA-E ALPHA program.

  1. Imaginary time density-density correlations for two-dimensional electron gases at high density

    Energy Technology Data Exchange (ETDEWEB)

    Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

    2015-10-28

    We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

  2. The calculation of electron density of the non-ideal argon plasma

    International Nuclear Information System (INIS)

    Jiang Ming; Cheng Xinlu; Yang Xiangdong

    2004-01-01

    By the screened hydrogenic model, the paper calculates the electron densities of shock-generated argon plasma with temperature T∼2.0 eV and density of plasma ρ∼0.01 g/cm 3 -0.49 g/cm 3 , and studies the influence on electron density caused by interparticle interaction at the different temperature and density of plasma. (author)

  3. Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Nordlund, Dennis; Odelius, Michael; Bluhm, Hendrik; Ogasawara, Hirohito; Pettersson, Lars G.M.; Nilsson, Anders

    2008-04-29

    We present valence photoelectron emission spectra of liquid water in comparison with gas-phase water, ice close to the melting point, low temperature amorphous and crystalline ice. All aggregation states have major electronic structure changes relative to the free molecule, with rehybridization and development of bonding and anti-bonding states accompanying the hydrogen bond formation. Sensitivity to the local structural order, most prominent in the shape and splitting of the occupied 3a{sub 1} orbital, is understood from the electronic structure averaging over various geometrical structures, and reflects the local nature of the orbital interaction.

  4. Optoelectronic properties of valence-state-controlled amorphous niobium oxide

    Science.gov (United States)

    Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

    2016-06-01

    In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications.

  5. Electron scattering by nuclei and transition charge densities

    International Nuclear Information System (INIS)

    Gul'karov, I.S.

    1988-01-01

    Transition charge densities for states of electric type, for nuclei with A≤40--50 as obtained from data on inelastic electron scattering, are studied. The formalism of electroexcitation of nuclei is considered, together with various models (macroscopic and microscopic) used to calculate form factors, transition charge densities, and the moments of these densities: B(Eλ) and R/sub λ/ . The macroscopic models are derived microscopically, and it is shown that the model-independent sum rules lead to the same transition densities as calculations based on various hydrodynamic models. The sum rules with and without allowance for the Skyrme exchange interaction are discussed. The results of the calculations are compared with the experimental form factors of electron scattering by nuclei from 12 C to 48 Ca with excitation in them of normal-parity states with I/sup π/ = 0 + , 1 - , 2 + , 3 - , 4 + , 5 - and T = 0. The model-independent transition charge densities for the weakly collectivized excitations differ strongly from the model-dependent densities. The influence of neutrons on the transition charge densities of the nuclear isotopes 16 /sup ,/ 18 O, 32 /sup ,/ 34 S, and 40 /sup ,/ 48 Ca is considered

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

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

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

  7. Preionization electron density measurement by collecting electric charge

    International Nuclear Information System (INIS)

    Giordano, G.; Letardi, T.

    1988-01-01

    A method using electron collection for preionization-electron number density measurements is presented. A cathode-potential drop model is used to describe the measurement principle. There is good agreement between the model and the experimental result

  8. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  9. Self-interaction corrected local spin density calculations of actinides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z

    2010-01-01

    We use the self-interaction corrected local spin-density approximation in order to describe localization-delocalization phenomena in the strongly correlated actinide materials. Based on total energy considerations, the methodology enables us to predict the ground-state valency configuration...... of the actinide ions in these compounds from first principles. Here we review a number of applications, ranging from electronic structure calculations of actinide metals, nitrides and carbides to the behaviour under pressure of intermetallics, and O vacancies in PuO2....

  10. High current density M-type cathodes for vacuum electron devices

    International Nuclear Information System (INIS)

    Li Ji; Yu Zhiqiang; Shao Wensheng; Zhang Ke; Gao Yujuan; Yuan Haiqing; Wang Hui; Huang Kaizhi; Chen Qilue; Yan Suqiu; Cai Shaolun

    2005-01-01

    We investigated high current density emission capabilities of M-type cathodes used for vacuum electron devices (VEDs). The experimental results of emission and lifetime evaluating in both close-spaced diode structure and electron gun testing vehicles are given. Emission current densities measured in the diode structure at 1020 deg. C Br in the CW mode were above 10 A/cm 2 ; while in electron gun testing vehicles, emission current densities were above 8 A/cm 2 in CW mode and above 32 A/cm 2 in pulsed mode, respectively. The current density above 94 A/cm 2 has been acquired in no. 0306 electron gun vehicle while the practical temperature is 1060 deg. C Br . For a comparison some of the data from I-scandate cathodes are presented. Finally, several application examples in practical travelling wave tubes (TWTs) and multi beam klystrons (MBKs) are also reported

  11. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

    Science.gov (United States)

    Sayfutyarova, Elvira R; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald

    2017-09-12

    We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d orbitals in a coordination complex). This is achieved via a linear transformation of the occupied and unoccupied orbital spaces from an easily obtainable single-reference wave function (such as from a Hartree-Fock or Kohn-Sham calculations) based on projectors to targeted atomic valence orbitals. We discuss the premises, theory, and implementation of the idea, and several of its variations are tested. To investigate the performance and accuracy, we calculate the excitation energies for various transition-metal complexes in typical application scenarios. Additionally, we follow the homolytic bond breaking process of a Fenton reaction along its reaction coordinate. While the described AVAS technique is not a universal solution to the active space problem, its premises are fulfilled in many application scenarios of transition-metal chemistry and bond dissociation processes. In these cases the technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.

  12. Investigations of the valence-shell excitations of molecular ethane by high-energy electron scattering

    Science.gov (United States)

    Xu, Wei-Qing; Xu, Long-Quan; Qi, De-Guang; Chen, Tao; Liu, Ya-Wei; Zhu, Lin-Fan

    2018-04-01

    The differential cross sections and generalized oscillator strengths for the low-lying excitations of the valence-shell 1eg orbital electron in ethane have been measured for the first time at a high incident electron energy of 1500 eV and a scattering angular range of 1.5°-10°. A weak feature, termed X here, with a band center of about 7.5 eV has been observed, which was also announced by the previous experimental and theoretical studies. The dynamic behaviors of the generalized oscillator strengths for the 3s (8.7 eV), 3s+3p (9.31 eV, 9.41 eV), and X (˜7.5 eV) transitions on the momentum transfer squared have been obtained. The integral cross sections of these transitions from their thresholds to 5000 eV have been obtained with the aid of the BE-scaling (B is the binding energy and E is the excitation energy) method. The optical oscillator strengths of the above transitions determined by extrapolating their generalized oscillator strengths to the limit of the squared momentum transfer K2 → 0 are in good agreement with the ones from the photoabsorption spectrum [J. W. Au et al., Chem. Phys. 173, 209 (1993)], which indicates that the present differential cross sections, generalized oscillator strengths, and integral cross sections can serve as benchmark data.

  13. Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory.

    Science.gov (United States)

    Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

    2018-04-18

    The optical properties and condensation degree (structure) of polymeric g-C 3 N 4 depend strongly on the process temperature. For polymeric g-C 3 N 4 , its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C 3 N 4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C 3 N 4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C 3 N 4 . The edge shape also has a distinct effect on the electronic structure of the crystallized g-C 3 N 4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C 3 N 4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C 3 N 4 nanoribbon and the relationship between the structure and properties of g-C 3 N 4 .

  14. Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser-Produced Plasmas

    Science.gov (United States)

    2016-11-01

    Free Electron Density in Laser-Produced Plasmas by Anthony R Valenzuela Approved for public release; distribution is...AND SUBTITLE Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser-Produced Plasmas 5a...SUPPLEMENTARY NOTES 14. ABSTRACT The Shack-Hartmann Electron Densitometer is a novel method to diagnose ultrashort pulse laser–produced plasmas

  15. DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

    Science.gov (United States)

    Barone, Vincenzo; Bencini, Alessandro; Gatteschi, Dante; Totti, Federico

    2002-11-04

    Density functional theory (DFT) was applied to describe the magnetic and electron-transfer properties of dinuclear systems containing the [MnO2Mn]n+ core, with n=0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed-valence species (n=1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin-Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.

  16. Method for controlling low-energy high current density electron beams

    International Nuclear Information System (INIS)

    Lee, J.N.; Oswald, R.B. Jr.

    1977-01-01

    A method and an apparatus for controlling the angle of incidence of low-energy, high current density electron beams are disclosed. The apparatus includes a current generating diode arrangement with a mesh anode for producing a drifting electron beam. An auxiliary grounded screen electrode is placed between the anode and a target for controlling the average angle of incidence of electrons in the drifting electron beam. According to the method of the present invention, movement of the auxiliary screen electrode relative to the target and the anode permits reliable and reproducible adjustment of the average angle of incidence of the electrons in low energy, high current density relativistic electron beams

  17. Covariance and correlation estimation in electron-density maps.

    Science.gov (United States)

    Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

    2012-03-01

    Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

  18. A first-principles study of the electronic structure of the sulvanite compounds

    Energy Technology Data Exchange (ETDEWEB)

    Osorio-Guillen, J.M., E-mail: jorge.osorio@fisica.udea.edu.co [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia); Espinosa-Garcia, W.F. [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia)

    2012-03-15

    We have investigated by means of first-principles total energy calculations the electronic structure of the sulvanite compounds: Cu{sub 3}VS{sub 4}, Cu{sub 3}NbS{sub 4} and Cu{sub 3}TaS{sub 4}; the later is a possible candidate as a p-type transparent conductor with potential applications in solar cells and electrochromic devices. The calculated electronic structure shows that these compounds are indirect band gap semiconductors, with the valence band maximum located at the R-point and the conduction band minimum located at the X-point. The character of the valence band maximum is dominated by Cu d-states and the character of the conduction band minimum is due to the d-states of the group five elements. From the calculated charge density and electron localisation function we can conclude that the sulvanite compounds are polar covalent semiconductors.

  19. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Bo, Maolin [Yangtze Normal University, College of Mechanical and Electrical Engineering, Chongqing 408100 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q. [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China)

    2017-02-28

    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O{sup 2−} lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta{sup +} electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta{sup +}; the sp{sup 3}-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent

  20. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    International Nuclear Information System (INIS)

    Guo, Yongling; Bo, Maolin; Wang, Yan; Liu, Yonghui; Sun, Chang Q.; Huang, Yongli

    2017-01-01

    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O"2"− lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta"+ electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta"+; the sp"3-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent insight into the

  1. The study of dynamics of electrons in the presence of large current densities

    International Nuclear Information System (INIS)

    Garcia, G.

    2007-11-01

    The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

  2. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

    OpenAIRE

    Luis R. Domingo

    2016-01-01

    A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through ...

  3. The validity of the density scaling method in primary electron transport for photon and electron beams

    International Nuclear Information System (INIS)

    Woo, M.K.; Cunningham, J.R.

    1990-01-01

    In the convolution/superposition method of photon beam dose calculations, inhomogeneities are usually handled by using some form of scaling involving the relative electron densities of the inhomogeneities. In this paper the accuracy of density scaling as applied to primary electrons generated in photon interactions is examined. Monte Carlo calculations are compared with density scaling calculations for air and cork slab inhomogeneities. For individual primary photon kernels as well as for photon interactions restricted to a thin layer, the results can differ significantly, by up to 50%, between the two calculations. However, for realistic photon beams where interactions occur throughout the whole irradiated volume, the discrepancies are much less severe. The discrepancies for the kernel calculation are attributed to the scattering characteristics of the electrons and the consequent oversimplified modeling used in the density scaling method. A technique called the kernel integration technique is developed to analyze the general effects of air and cork inhomogeneities. It is shown that the discrepancies become significant only under rather extreme conditions, such as immediately beyond the surface after a large air gap. In electron beams all the primary electrons originate from the surface of the phantom and the errors caused by simple density scaling can be much more significant. Various aspects relating to the accuracy of density scaling for air and cork slab inhomogeneities are discussed

  4. Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

    International Nuclear Information System (INIS)

    Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.

    1992-01-01

    Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation

  5. Structural changes induced by lattice-electron interactions: SiO2 stishovite and FeTiO3 ilmenite.

    Science.gov (United States)

    Yamanaka, Takamitsu

    2005-09-01

    The bright source and highly collimated beam of synchrotron radiation offers many advantages for single-crystal structure analysis under non-ambient conditions. The structure changes induced by the lattice-electron interaction under high pressure have been investigated using a diamond anvil pressure cell. The pressure dependence of electron density distributions around atoms is elucidated by a single-crystal diffraction study using deformation electron density analysis and the maximum entropy method. In order to understand the bonding electrons under pressure, diffraction intensity measurements of FeTiO3 ilmenite and gamma-SiO2 stishovite single crystals at high pressures were made using synchrotron radiation. Both diffraction studies describe the electron density distribution including bonding electrons and provide the effective charge of the cations. In both cases the valence electrons are more localized around the cations with increasing pressure. This is consistent with molecular orbital calculations, proving that the bonding electron density becomes smaller with pressure. The thermal displacement parameters of both samples are reduced with increasing pressure.

  6. Density-dependent electron scattering in photoexcited GaAs in strongly diffusive regime

    DEFF Research Database (Denmark)

    Mics, Zoltán; D’Angio, Andrea; Jensen, Søren A.

    2013-01-01

    In a series of systematic optical pump–terahertz probe experiments, we study the density-dependent electron scattering rate in photoexcited GaAs in the regime of strong carrier diffusion. The terahertz frequency-resolved transient sheet conductivity spectra are perfectly described by the Drude...... model, directly yielding the electron scattering rates. A diffusion model is applied to determine the spatial extent of the photoexcited electron-hole gas at each moment after photoexcitation, yielding the time-dependent electron density, and hence the density-dependent electron scattering time. We find...

  7. Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures

    Science.gov (United States)

    Henck, Hugo; Ben Aziza, Zeineb; Pierucci, Debora; Laourine, Feriel; Reale, Francesco; Palczynski, Pawel; Chaste, Julien; Silly, Mathieu G.; Bertran, François; Le Fèvre, Patrick; Lhuillier, Emmanuel; Wakamura, Taro; Mattevi, Cecilia; Rault, Julien E.; Calandra, Matteo; Ouerghi, Abdelkarim

    2018-04-01

    Combining single-layer two-dimensional semiconducting transition-metal dichalcogenides (TMDs) with a graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these heterostructures. Here, we report the electronic and structural properties of transferred single-layer W S2 on epitaxial graphene using micro-Raman spectroscopy, angle-resolved photoemission spectroscopy measurements, and density functional theory (DFT) calculations. The results show good electronic properties as well as a well-defined band arising from the strong splitting of the single-layer W S2 valence band at the K points, with a maximum splitting of 0.44 eV. By comparing our DFT results with local and hybrid functionals, we find the top valence band of the experimental heterostructure is close to the calculations for suspended single-layer W S2 . Our results provide an important reference for future studies of electronic properties of W S2 and its applications in valleytronic devices.

  8. Electron density interferometry measurement in laser-matter interaction

    International Nuclear Information System (INIS)

    Popovics-Chenais, C.

    1981-05-01

    This work is concerned with the laser-interferometry measurement of the electronic density in the corona and the conduction zone external part. Particularly, it is aimed at showing up density gradients and at their space-time localization. The first chapter recalls the density profile influence on the absorption principal mechanisms and the laser energy transport. In chapter two, the numerical and analytical hydrodynamic models describing the density profile are analysed. The influence on the density profile of the ponderomotive force associated to high oscillating electric fields is studied, together with the limited thermal conduction and suprathermal electron population. The mechanism action, in our measurement conditions, is numerically simulated. Calculations are made with experimental parameters. The measurement interaction conditions, together with the diagnostic method by high resolution laser interferometry are detailed. The results are analysed with the help of numerical simulation which is the experiment modeling. An overview of the mechanisms shown up by interferometric measurements and their correlation with other diagnostics is the conclusion of this work [fr

  9. Electron density measurements during ion beam transport on Gamble II

    International Nuclear Information System (INIS)

    Weber, B.V.; Hinshelwood, D.D.; Neri, J.M.; Ottinger, P.F.; Rose, D.V.; Stephanakis, S.J.; Young, F.C.

    1999-01-01

    High-sensitivity laser interferometry was used to measure the electron density created when an intense proton beam (100 kA, 1 MeV, 50 ns) from the Gamble II generator was transported through low-pressure gas as part of a project investigating Self-Pinched Transport (SPT) of intense ion beams. This measurement is non-perturbing and sufficiently quantitative to allow benchmarking of codes (particularly IPROP) used to model beam-gas interaction and ion-beam transport. Very high phase sensitivity is required for this measurement. For example, a 100-kA, 1-MeV, 10-cm-radius proton beam with uniform current density has a line-integrated proton density equal to n b L = 3 x 10 13 cm -2 . An equal electron line-density, n e L = n b L, (expected for transport in vacuum) will be detected as a phase shift of the 1.064 microm laser beam of only 0.05degree, or an optical path change of 1.4 x 10 -4 waves (about the size of a hydrogen atom). The time-history of the line-integrated electron density, measured across a diameter of the transport chamber at 43 cm from the input aperture, starts with the proton arrival time and decays differently depending on the gas pressure. The gas conditions included vacuum (10 -4 Torr air), 30 to 220 mTorr He, and 1 Torr air. The measured densities vary by three orders of magnitude, from 10 13 to 10 16 cm -2 for the range of gas pressures investigated. In vacuum, the measured electron densities indicate only co-moving electrons (n e L approximately n b L). In He, when the gas pressure is sufficient for ionization by beam particles and SPT is observed, n e L increases to about 10 n b L. At even higher pressures where electrons contribute to ionization, even higher electron densities are observed with an ionization fraction of about 2%. The diagnostic technique as used on the SPT experiment will be described and a summary of the results will be given. The measurements are in reasonable agreement with theoretical predictions from the IPROP code

  10. The influence of core-valence electron correlations on the convergence of energy levels and oscillator strengths of ions with an open 3d shell using Fe VIII as an example

    International Nuclear Information System (INIS)

    Zeng Jiaolong; Jin Fengtao; Zhao Gang; Yuan Jianmin

    2003-01-01

    Accurate atomic data, such as fine structure energy levels and oscillator strengths of different ionization stages of iron ions, are important for astrophysical and laboratory plasmas. However, some important existing oscillator strengths for ions with an open 3d shell found in the literature might not be accurate enough for practical applications. As an example, the present paper checks the convergence behaviour of the energy levels and oscillator strengths of Fe VIII by systematically increasing the 3p n -3d n (n = 1, 2, 3 and 6) core-valence electron correlations using the multiconfiguration Hartree-Fock method. The results show that one should at least include up to 3p 3 -3d 3 core-valence electron correlations to obtain converged results. Large differences are found between the present oscillator strengths and other theoretical results in the literature for some strong transitions

  11. Assessing the effect of electron density in photon dose calculations

    International Nuclear Information System (INIS)

    Seco, J.; Evans, P. M.

    2006-01-01

    Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown

  12. Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

    International Nuclear Information System (INIS)

    Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

    1983-01-01

    The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

  13. Reconstruction of the ionospheric electron density by geostatistical inversion

    Science.gov (United States)

    Minkwitz, David; van den Boogaart, Karl Gerald; Hoque, Mainul; Gerzen, Tatjana

    2015-04-01

    The ionosphere is the upper part of the atmosphere where sufficient free electrons exist to affect the propagation of radio waves. Typically, the ionosphere extends from about 50 - 1000 km and its morphology is mainly driven by solar radiation, particle precipitation and charge exchange. Due to the strong ionospheric impact on many applications dealing with trans-ionospheric signals such as Global Navigation Satellite Systems (GNSS) positioning, navigation and remote sensing, the demand for a highly accurate reconstruction of the electron density is ever increasing. Within the Helmholtz Alliance project "Remote Sensing and Earth System Dynamics" (EDA) the utilization of the upcoming radar mission TanDEM-L and its related products are prepared. The TanDEM-L mission will operate in L-band with a wavelength of approximately 24 cm and aims at an improved understanding of environmental processes and ecosystem change, e.g. earthquakes, volcanos, glaciers, soil moisture and carbon cycle. Since its lower frequency compared to the X-band (3 cm) and C-band (5 cm) radar missions, the influence of the ionosphere will increase and might lead to a significant degradation of the radar image quality if no correction is applied. Consequently, our interest is the reconstruction of the ionospheric electron density in order to mitigate the ionospheric delay. Following the ionosphere's behaviour we establish a non-stationary and anisotropic spatial covariance model of the electron density separated into a vertical and horizontal component. In order to estimate the model's parameters we chose a maximum likelihood approach. This approach incorporates GNSS total electron content measurements, representing integral measurements of the electron density between satellite to receiver ray paths, and the NeQuick model as a non-stationary trend. Based on a multivariate normal distribution the spatial covariance model parameters are optimized and afterwards the 3D electron density can be

  14. Electron momentum density measurements by means of positron annihilation and Compton spectroscopy

    International Nuclear Information System (INIS)

    Gerber, W.; Dlubek, G.; Marx, U.; Bruemmer, O.; Prautzsch, J.

    1982-01-01

    The electron momentum density is measured applying positron annihilation and Compton spectroscopy in order to get information about electron wave functions. Compton spectroscopic measurements of Pd-Ag and Cu-Zn alloy systems are carried out taking into account crystal structure, mixability, and order state. Three-dimensional momentum densities of silicon are determined in order to get better information about its electronic structure. The momentum density and the spin density of ferromagnetic nickel are investigated using angular correlation curves

  15. Effects of Electron Flow Current Density on Flow Impedance of Magnetically Insulated Transmission Lines

    International Nuclear Information System (INIS)

    He Yong; Zou Wen-Kang; Song Sheng-Yi

    2011-01-01

    In modern pulsed power systems, magnetically insulated transmission lines (MITLs) are used to couple power between the driver and the load. The circuit parameters of MITLs are well understood by employing the concept of flow impedance derived from Maxwell's equations and pressure balance across the flow. However, the electron density in an MITL is always taken as constant in the application of flow impedance. Thus effects of electron flow current density (product of electron density and drift velocity) in an MITL are neglected. We calculate the flow impedances of an MITL and compare them under three classical MITL theories, in which the electron density profile and electron flow current density are different from each other. It is found that the assumption of constant electron density profile in the calculation of the flow impedance is not always valid. The electron density profile and the electron flow current density have significant effects on flow impedance of the MITL. The details of the electron flow current density and its effects on the operation impedance of the MITL should be addressed more explicitly by experiments and theories in the future. (nuclear physics)

  16. Plasma density profiles and finite bandwidth effects on electron heating

    International Nuclear Information System (INIS)

    Spielman, R.B.; Mizuno, K.; DeGroot, J.S.; Bollen, W.M.; Woo, W.

    1980-01-01

    Intense, p-polarized microwaves are incident on an inhomogeneous plasma in a cylindrical waveguide. Microwaves are mainly absorbed by resonant absorption near the critical surface (where the plasma frequency, ω/sub pe/, equals the microwave frequency, ω/sub o/). The localized plasma waves strongly modify the plasma density. Step-plateau density profiles or a cavity are created depending on the plasma flow speed. Hot electron production is strongly affected by the microwave bandwidth. The hot electron temperature varies as T/sub H/ is proportional to (Δ ω/ω) -0 25 . As the hot electron temperature decreases with increasing driver bandwidth, the hot electron density increases. This increase is such that the heat flux into the overdense region (Q is proportional to eta/sub H/T/sub H/ 3 2 ) is nearly constant

  17. Probing the Milky Way electron density using multi-messenger astronomy

    Science.gov (United States)

    Breivik, Katelyn; Larson, Shane

    2015-04-01

    Multi-messenger observations of ultra-compact binaries in both gravitational waves and electromagnetic radiation supply highly complementary information, providing new ways of characterizing the internal dynamics of these systems, as well as new probes of the galaxy itself. Electron density models, used in pulsar distance measurements via the electron dispersion measure, are currently not well constrained. Simultaneous radio and gravitational wave observations of pulsars in binaries provide a method of measuring the average electron density along the line of sight to the pulsar, thus giving a new method for constraining current electron density models. We present this method and assess its viability with simulations of the compact binary component of the Milky Way using the public domain binary evolution code, BSE. This work is supported by NASA Award NNX13AM10G.

  18. Rocket measurements of electron density irregularities during MAC/SINE

    Science.gov (United States)

    Ulwick, J. C.

    1989-01-01

    Four Super Arcas rockets were launched at the Andoya Rocket Range, Norway, as part of the MAC/SINE campaign to measure electron density irregularities with high spatial resolution in the cold summer polar mesosphere. They were launched as part of two salvos: the turbulent/gravity wave salvo (3 rockets) and the EISCAT/SOUSY radar salvo (one rocket). In both salvos meteorological rockets, measuring temperature and winds, were also launched and the SOUSY radar, located near the launch site, measured mesospheric turbulence. Electron density irregularities and strong gradients were measured by the rocket probes in the region of most intense backscatter observed by the radar. The electron density profiles (8 to 4 on ascent and 4 on descent) show very different characteristics in the peak scattering region and show marked spatial and temporal variability. These data are intercompared and discussed.

  19. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

    Science.gov (United States)

    Domingo, Luis R

    2016-09-30

    A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  20. Fast-electron self-collimation in a plasma density gradient

    International Nuclear Information System (INIS)

    Yang, X. H.; Borghesi, M.; Robinson, A. P. L.

    2012-01-01

    A theoretical and numerical study of fast electron transport in solid and compressed fast ignition relevant targets is presented. The principal aim of the study is to assess how localized increases in the target density (e.g., by engineering of the density profile) can enhance magnetic field generation and thus pinching of the fast electron beam through reducing the rate of temperature rise. The extent to which this might benefit fast ignition is discussed.

  1. Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

    Science.gov (United States)

    Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

    2017-11-01

    Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

  2. Local energy equation for two-electron atoms and relation between kinetic energy and electron densities

    International Nuclear Information System (INIS)

    March, N.H.

    2002-08-01

    In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density p(r) at the same point then emerges. The same approach is applied to the Hookean atom; in which the two electrons repel with Coulombic energy e 2 /r 12 , with r 12 the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (author)

  3. Convergence of valence bands for high thermoelectric performance for p-type InN

    International Nuclear Information System (INIS)

    Li, Hai-Zhu; Li, Ruo-Ping; Liu, Jun-Hui; Huang, Ming-Ju

    2015-01-01

    Band engineering to converge the bands to achieve high valley degeneracy is one of effective approaches for designing ideal thermoelectric materials. Convergence of many valleys in the valence band may lead to a high Seebeck coefficient, and induce promising thermoelectric performance of p-type InN. In the current work, we have systematically investigated the electronic structure and thermoelectric performance of wurtzite InN by using the density functional theory combined with semiclassical Boltzmann transport theory. Form the results, it can be found that intrinsic InN has a large Seebeck coefficient (254 μV/K) and the largest value of Z e T is 0.77. The transport properties of p-type InN are better than that of n-type one at the optimum carrier concentration, which mainly due to the large Seebeck coefficient for p-type InN, although the electrical conductivity of n-type InN is larger than that of p-type one. We found that the larger Seebeck coefficient for p-type InN may originate from the large valley degeneracy in the valence band. Moreover, the low minimum lattice thermal conductivity for InN is one key factor to become a good thermoelectric material. Therefore, p-type InN could be a potential material for further applications in the thermoelectric area.

  4. Using bremsstrahlung for electron density estimation and correction in EAST tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yingjie, E-mail: bestfaye@gmail.com; Wu, Zhenwei; Gao, Wei; Jie, Yinxian; Zhang, Jizong; Huang, Juan; Zhang, Ling; Zhao, Junyu

    2013-11-15

    Highlights: • The visible bremsstrahlung diagnostic provides a simple and effective tool for electron density estimation in steady state discharges. • This method can make up some disadvantages of present FIR and TS diagnostics in EAST tokamak. • Line averaged electron density has been deduced from central VB signal. The results can also be used for FIR n{sub e} correction. • Typical n{sub e} profiles have been obtained with T{sub e} and reconstructed bremsstrahlung profiles. -- Abstract: In EAST electron density (n{sub e}) is measured by the multi-channel far-infrared (FIR) hydrogen cyanide (HCN) interferometer and Thomson scattering (TS) diagnostics. However, it is difficult to obtain accurate n{sub e} profile for that there are many problems existing in current electron density diagnostics. Since the visible bremsstrahlung (VB) emission coefficient has a strong dependence on electron density, the visible bremsstrahlung measurement system developed to determine the ion effective charge (Z{sub eff}) may also be used for n{sub e} estimation via inverse operations. With assumption that Z{sub eff} has a flat profile and does not change significantly in steady state discharges, line averaged electron density (n{sup ¯}{sub e}) has been deduced from VB signals in L-mode and H-mode discharges in EAST. The results are in good coincidence with n{sup ¯}{sub e} from FIR, which proves that VB measurement is an effective tool for n{sub e} estimation. VB diagnostic is also applied to n{sup ¯}{sub e} correction when FIR n{sup ¯}{sub e} is wrong for the laser phase shift reversal together with noise causes errors when electron density changed rapidly in the H-mode discharges. Typical n{sub e} profiles in L-mode and H-mode phase are also deduced with reconstructed bremsstrahlung profiles.

  5. Direct measurement of electron density in microdischarge at atmospheric pressure by Stark broadening

    International Nuclear Information System (INIS)

    Dong Lifang; Ran Junxia; Mao Zhiguo

    2005-01-01

    We present a method and results for measurement of electron density in atmospheric-pressure dielectric barrier discharge. The electron density of microdischarge in atmospheric pressure argon is measured by using the spectral line profile method. The asymmetrical deconvolution is used to obtain Stark broadening. The results show that the electron density in single filamentary microdischarge at atmospheric pressure argon is 3.05x10 15 cm -3 if the electron temperature is 10,000 K. The result is in good agreement with the simulation. The electron density in dielectric barrier discharge increases with the increase of applied voltage

  6. Super heavy element Copernicium: Cohesive and electronic properties revisited

    Science.gov (United States)

    Gyanchandani, Jyoti; Mishra, Vinayak; Dey, G. K.; Sikka, S. K.

    2018-01-01

    First principles scalar relativistic (SR) calculations with and without including the spin orbit (SO) interactions have been performed for solid Copernicium (Cn) to determine its ground state equilibrium structure, volume, bulk modulus, pressure derivative of the bulk modulus, density of states and band structure. Both SR and SR+SO calculations have been performed with 6p levels treated as part of core electrons and also as part of valence electrons. These calculations have been performed for the rhombohedral, BCT, FCC, HCP, BCC and SC structures. Results have been compared with the results for Hg which is lighter homologue of Cn in the periodic table. We find hcp to be the stable crystal structure at SR level of theory and also at SR+SO level of theory when the 6p electrons are treated as part of core electrons. With 6p as part of valence electrons, SR+SO level of computations, however, yield bcc structure to be the most stable structure. Equilibrium volume (V0) of the most stable crystal structure at SR level of theory viz. hcp structure is 188.66 a.u.3whereas its value for the bcc structure, the equilibrium ground state structure at SR+SO level of theory is 165.71 a.u.3 i.e a large change due to relativistic effects is seen. The density of states at Fermi level is much smaller in Cn than in Hg, making it a poorer metal than mercury. In addition the cohesive energy of Cn is computed to be almost two times that of Hg for SR+SO case.

  7. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

    Directory of Open Access Journals (Sweden)

    Luis R. Domingo

    2016-09-01

    Full Text Available A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT, is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT, the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  8. Ground-state properties of rare-earth metals: an evaluation of density-functional theory

    International Nuclear Information System (INIS)

    Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

    2014-01-01

    The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called ‘standard model’ of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin–orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra. (paper)

  9. Electron density and plasma dynamics of a colliding plasma experiment

    Energy Technology Data Exchange (ETDEWEB)

    Wiechula, J., E-mail: wiechula@physik.uni-frankfurt.de; Schönlein, A.; Iberler, M.; Hock, C.; Manegold, T.; Bohlender, B.; Jacoby, J. [Plasma Physics Group, Institute of Applied Physics, Goethe University, 60438 Frankfurt am Main (Germany)

    2016-07-15

    We present experimental results of two head-on colliding plasma sheaths accelerated by pulsed-power-driven coaxial plasma accelerators. The measurements have been performed in a small vacuum chamber with a neutral-gas prefill of ArH{sub 2} at gas pressures between 17 Pa and 400 Pa and load voltages between 4 kV and 9 kV. As the plasma sheaths collide, the electron density is significantly increased. The electron density reaches maximum values of ≈8 ⋅ 10{sup 15} cm{sup −3} for a single accelerated plasma and a maximum value of ≈2.6 ⋅ 10{sup 16} cm{sup −3} for the plasma collision. Overall a raise of the plasma density by a factor of 1.3 to 3.8 has been achieved. A scaling behavior has been derived from the values of the electron density which shows a disproportionately high increase of the electron density of the collisional case for higher applied voltages in comparison to a single accelerated plasma. Sequences of the plasma collision have been taken, using a fast framing camera to study the plasma dynamics. These sequences indicate a maximum collision velocity of 34 km/s.

  10. Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

    KAUST Repository

    Bučinský , Luká š; Kucková , Lenka; Malček, Michal; Koží šek, Jozef; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

    2014-01-01

    The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

  11. Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

    KAUST Repository

    Bučinský, Lukáš

    2014-06-01

    The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

  12. Evaporation of carbon using electrons of a high density plasma

    International Nuclear Information System (INIS)

    Muhl, S.; Camps, E.; Escobar A, L.; Garcia E, J.L.; Olea, O.

    1999-01-01

    The high density plasmas are used frequently in the preparation of thin films or surface modification, for example to nitridation. In these processes, are used mainly the ions and the neutrals which compose the plasma. However, the electrons present in the plasma are not used, except in the case of chemical reactions induced by collisions, although the electron bombardment usually get hot the work piece. Through the adequate polarization of a conductor material, it is possible to extract electrons from a high density plasma at low pressure, that could be gotten the evaporation of this material. As result of the interaction between the plasma and the electron flux with the vapor produced, this last will be ionized. In this work, it is reported the use of this novelty arrangement to prepare carbon thin films using a high density argon plasma and a high purity graphite bar as material to evaporate. It has been used substrates outside plasma and immersed in the plasma. Also it has been reported the plasma characteristics (temperature and electron density, energy and ions flux), parameters of the deposit process (deposit rate and ion/neutral rate) as well as the properties of the films obtained (IR absorption spectra and UV/Vis, elemental analysis, hardness and refractive index. (Author)

  13. B-site cation order/disorder and their valence states in Ba3MnNb2O9 perovskite oxide

    Science.gov (United States)

    Xin, Yan; Huang, Qing; Shafieizadeh, Zahra; Zhou, Haidong

    2018-06-01

    Polycrystalline samples Ba3MnNb2O9 synthesized by solid state reaction and single crystal samples grown by optical floating zone have been characterized using scanning transmission electron microscopy and electron energy loss spectroscopy. Three types of B-site Mn and Nb ordering phase are observed: fully ordered 1Mn:2Nb; fully disordered; nano-sized 1Mn:1Nb ordered. No electronic structure change for crystals with different ordering/disordering. The Mn valence is determined to be 2+, and Nb valence is 5+. Oxygen 2p orbitals hybridize with Mn 3d and Nb 4d orbitals. Factors that affect the electron energy loss near edge structures of transition metal white-lines in electron energy loss spectroscopy are explicitly illustrated and discussed.

  14. Exploring the temporally resolved electron density evolution in extreme ultra-violet induced plasmas

    International Nuclear Information System (INIS)

    Van der Horst, R M; Beckers, J; Nijdam, S; Kroesen, G M W

    2014-01-01

    We measured the electron density in an extreme ultra-violet (EUV) induced plasma. This is achieved in a low-pressure argon plasma by using a method called microwave cavity resonance spectroscopy. The measured electron density just after the EUV pulse is 2.6 × 10 16  m −3 . This is in good agreement with a theoretical prediction from photo-ionization, which yields a density of 4.5 × 10 16  m −3 . After the EUV pulse the density slightly increases due to electron impact ionization. The plasma (i.e. electron density) decays in tens of microseconds. (fast track communication)

  15. Electron and current density measurements on tokamak plasmas

    International Nuclear Information System (INIS)

    Lammeren, A.C.A.P. van.

    1991-01-01

    The first part of this thesis describes the Thomson-scattering diagnostic as it was present at the TORTUR tokamak. For the first time with this diagnostic a complete tangential scattering spectrum was recorded during one single laser pulse. From this scattering spectrum the local current density was derived. Small deviations from the expected gaussian scattering spectrum were observed indicating the non-Maxwellian character of the electron-velocity distribution. The second part of this thesis describes the multi-channel interferometer/ polarimeter diagnostic which was constructed, build and operated on the Rijnhuizen Tokamak Project (RTP) tokamak. The diagnostic was operated routinely, yielding the development of the density profiles for every discharge. When ECRH (Electron Cyclotron Resonance Heating) is switched on the density profile broadens, the central density decreases and the total density increases, the opposite takes place when ECRH is switched off. The influence of MHD (magnetohydrodynamics) activity on the density was clearly observable. In the central region of the plasma it was measured that in hydrogen discharges the so-called sawtooth collapse is preceded by an m=1 instability which grows rapidly. An increase in radius of this m=1 mode of 1.5 cm just before the crash is observed. In hydrogen discharges the sawtooth induced density pulse shows an asymmetry for the high- and low-field side propagation. This asymmetry disappeared for helium discharges. From the location of the maximum density variations during an m=2 mode the position of the q=2 surface is derived. The density profiles are measured during the energy quench phase of a plasma disruption. A fast flattening and broadening of the density profile is observed. (author). 95 refs.; 66 figs.; 7 tabs

  16. Electron density measurement for steady state plasmas

    International Nuclear Information System (INIS)

    Kawano, Yasunori; Chiba, Shinichi; Inoue, Akira

    2000-01-01

    Electron density of a large tokamak has been measured successfully by the tangential CO 2 laser polarimeter developed in JT-60U. The tangential Faraday rotation angles of two different wavelength of 9.27 and 10.6 μm provided the electron density independently. Two-color polarimeter concept for elimination of Faraday rotation at vacuum windows is verified for the first time. A system stability for long time operation up to ∼10 hours is confirmed. A fluctuation of a signal baseline is observed with a period of ∼3 hours and an amplitude of 0.4 - 0.7deg. In order to improve the polarimeter, an application of diamond window for reduction of the Faraday rotation at vacuum windows and another two-color polarimeter concept for elimination of mechanical rotation component are proposed. (author)

  17. Valence band electronic structure of Nb{sub 2}Pd{sub 1.2}Se{sub 5} and Nb{sub 2}Pd{sub 0.95}S{sub 5} 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: sekhar@iopb.res.in [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India)

    2017-03-15

    We present a comparative study of our valence band photoemission results on Nb{sub 2}Pd{sub 1.2}Se{sub 5} and Nb{sub 2}Pd{sub 0.95}S{sub 5} superconductors which are supported by our DFT based electronic structure calculations. We observe that the VB spectra of both the compounds are qualitatively similar, except for some slight differences in the binding energy positions of all the features. This could be due to the unequal electronegativities of Se and S atom. The calculated density of states (DOS) reveals that the VB features are mainly composed of Pd-Se/S hybridized states. The nature of DOS originating from the distinctly coordinated Pd atoms is different. Further, various Pd-4d and Nb-4d states crossing the Fermi level (E{sub f}) signifies the multiband character of these compounds. In addition, we find a temperature dependent pseudogap in Nb{sub 2}Pd{sub 0.95}S{sub 5} which is absent in Nb{sub 2}Pd{sub 1.2}Se{sub 5}.

  18. Simulation of electron beam from two strip electron guns and control of power density by rotation of gun

    International Nuclear Information System (INIS)

    Sahu, G K; Baruah, S; Thakur, K B

    2012-01-01

    Electron beam is preferably used for large scale evaporation of refractory materials. Material evaporation from a long and narrow source providing a well collimated wedge shaped atomic beam has applications in isotopic purification of metals relevant to nuclear industry. The electron beam from an electron gun with strip type filament provides a linear heating source. However, the high power density of the electron beam can lead to turbulence of the melt pool and undesirable splashing of molten metal. For obtaining quiet surface evaporation, the linear electron beam is generally scanned along its length. To further reduce the power density to maintain quiet evaporation the width of the vapour source can be controlled by rotating the electron gun on its plane, thereby scanning an inclined beam over the molten pool. The rotation of gun has further advantages. When multiple strip type electron guns are used for scaling up evaporation length, a dark zone appears between two beams due to physical separation of adjacent guns. This dark zone can be reduced by rotating the gun and thereby bringing two adjacent beams closer. The paper presented here provides the simulation results of the electron beam trajectory and incident power density originating from two strip electron guns by using in-house developed code. The effect of electron gun rotation on the electron beam trajectory and power density is studied. The simulation result is experimentally verified with the image of molten pool and heat affected zone taken after experiment. This technique can be gainfully utilized in controlling the time averaged power density of the electron beam and obtaining quiet evaporation from the metal molten pool.

  19. Positivity of the spherically averaged atomic one-electron density

    DEFF Research Database (Denmark)

    Fournais, Søren; Hoffmann-Ostenhof, Maria; Hoffmann-Ostenhof, Thomas

    2008-01-01

    We investigate the positivity of the spherically averaged atomic one-electron density . For a which stems from a physical ground state we prove that for r ≥  0. This article may be reproduced in its entirety for non-commercial purposes.......We investigate the positivity of the spherically averaged atomic one-electron density . For a which stems from a physical ground state we prove that for r ≥  0. This article may be reproduced in its entirety for non-commercial purposes....

  20. Self-interaction corrections in density functional theory

    International Nuclear Information System (INIS)

    Tsuneda, Takao; Hirao, Kimihiko

    2014-01-01

    Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds

  1. Electronic structure of ZrX2 (X = Se, Te)

    Science.gov (United States)

    Shkvarin, A. S.; Merentsov, A. I.; Shkvarina, E. G.; Yarmoshenko, Yu. M.; Píš, I.; Nappini, S.; Titov, A. N.

    2018-03-01

    The electronic structure of the ZrX2 (X = Se, Te) compounds has been studied using photoelectron, resonant photoelectron and X-ray absorption spectroscopy, theoretical calculations of the X-ray absorption spectra, and density of electronic states. It was found that the absorption spectra and valence band spectra are influenced by the chalcogen type. The results of the multiplet calculation of the Zr4+ atom show that the change in the splitting in the crystal field, which is described by the 10Dq parameter, is due to the change in the ratio of covalent and ionic contributions to the chemical bond. The resonance band near the Fermi level in the valence band spectra is observed for ZrTe2 in the Zr 3p-4d resonant excitation mode. The extent of photon energy indicates the charge localization on the Zr atom. Similar resonance band for ZrSe2 is absent; it indicates the presence of a gap at the Fermi level.

  2. A tunable electron beam source using trapping of electrons in a density down-ramp in laser wakefield acceleration.

    Science.gov (United States)

    Ekerfelt, Henrik; Hansson, Martin; Gallardo González, Isabel; Davoine, Xavier; Lundh, Olle

    2017-09-25

    One challenge in the development of laser wakefield accelerators is to demonstrate sufficient control and reproducibility of the parameters of the generated bunches of accelerated electrons. Here we report on a numerical study, where we demonstrate that trapping using density down-ramps allows for tuning of several electron bunch parameters by varying the properties of the density down-ramp. We show that the electron bunch length is determined by the difference in density before and after the ramp. Furthermore, the transverse emittance of the bunch is controlled by the steepness of the ramp. Finally, the amount of trapped charge depends both on the density difference and on the steepness of the ramp. We emphasize that both parameters of the density ramp are feasible to vary experimentally. We therefore conclude that this tunable electron accelerator makes it suitable for a wide range of applications, from those requiring short pulse length and low emittance, such as the free-electron lasers, to those requiring high-charge, large-emittance bunches to maximize betatron X-ray generation.

  3. Determination of a natural valence-band offset - The case of HgTe and CdTe

    Science.gov (United States)

    Shih, C. K.; Spicer, W. E.

    1987-01-01

    A method to determine a natural valence-band offset (NVBO), i.e., the change in the valence-band maximum energy which is intrinsic to the bulk band structures of semiconductors is proposed. The HgTe-CdTe system is used as an example in which it is found that the valence-band maximum of HgTe lies 0.35 + or - 0.06 eV above that of CdTe. The NVBO of 0.35 eV is in good agreement with the X-ray photoemission spectroscopy measurement of the heterojunction offset. The procedure to determine the NVBO between semiconductors, and its implication on the heterojunction band lineup and the electronic structures of semiconductor alloys, are discussed.

  4. Valence skipping driven superconductivity and charge Kondo effect

    International Nuclear Information System (INIS)

    Yanagisawa, Takashi; Hase, Izumi

    2013-01-01

    Highlights: •Valence skipping in metallic compounds can give rise to an unconventional superconductivity. •Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. •The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. •We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. •There is a high temperature region near the boundary. -- Abstract: Valence skipping in metallic compounds can give rise to an unconventional superconductivity. Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. The superconducting state is changed into a metallic state with a local singlet as the attractive interaction |U| increases. There is a high temperature region near the boundary

  5. Simultaneous conditioning of valence and arousal.

    Science.gov (United States)

    Gawronski, Bertram; Mitchell, Derek G V

    2014-01-01

    Evaluative conditioning (EC) refers to the change in the valence of a conditioned stimulus (CS) due to its pairing with a positive or negative unconditioned stimulus (US). To the extent that core affect can be characterised by the two dimensions of valence and arousal, EC has important implications for the origin of affective responses. However, the distinction between valence and arousal is rarely considered in research on EC or conditioned responses more generally. Measuring the subjective feelings elicited by a CS, the results from two experiments showed that (1) repeated pairings of a CS with a positive or negative US of either high or low arousal led to corresponding changes in both CS valence and CS arousal, (2) changes in CS arousal, but not changes in CS valence, were significantly related to recollective memory for CS-US pairings, (3) subsequent presentations of the CS without the US reduced the conditioned valence of the CS, with conditioned arousal being less susceptible to extinction and (4) EC effects were stronger for high arousal than low arousal USs. The results indicate that the conditioning of affective responses can occur simultaneously along two independent dimensions, supporting evidence in related areas that calls for a consideration of both valence and arousal. Implications for research on EC and the acquisition of emotional dispositions are discussed.

  6. Theory of Valence Transitions in Ytterbium and Europium Intermetallics

    International Nuclear Information System (INIS)

    Zlatic, V.; Freericks, J.K.

    2001-01-01

    The exact solution of the multi-component Falicov-Kimball model in infinite-dimensions is presented and used to discuss a new fixed point of valence fluctuating intermetallics with Yb and Eu ions. In these compounds, temperature, external magnetic field, pressure, or chemical pressure induce a transition between a metallic state with the f-ions in a mixed-valent (non-magnetic) configuration and a semi-metallic state with the f-ions in an integral-valence (paramagnetic) configuration. The zero-field transition occurs at the temperature T V , while the zero-temperature transition sets in at the critical field H c . We present the thermodynamic and dynamic properties of the model for an arbitrary concentration of d- and f -electrons. For large U, we find a MI transition, triggered by the temperature or field- induced change in the f-occupancy. (author)

  7. The implementation of real-time plasma electron density calculations on EAST

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Z.C., E-mail: zzc@ipp.ac.cn; Xiao, B.J.; Wang, F.; Liu, H.Q.; Yuan, Q.P.; Wang, Y.; Yang, Y.

    2016-11-15

    Highlights: • The real-time density calculation system (DCS) has been applied to the EAST 3-wave polarimeter-interferometer (POINT) system. • The new system based on Flex RIO acquires data at high speed and processes them in a short time. • Roll-over module is developed for density calculation. - Abstract: The plasma electron density is one of the most fundamental parameters in tokamak experiment. It is widely used in the plasma control system (PCS) real-time control, as well as plasma physics analysis. The 3-wave polarimeter-interferometer (POINT) system had been used to measure the plasma electron density on the EAST since last campaign. This paper will give the way to realize the real-time measurement of plasma electron density. All intermediate frequency (IF) signals after POINT system, in the 0.5–3 MHz range, stream to the real-time density calculation system (DCS) to extract the phase shift information. All the prototype hardware is based on NI Flex RIO device which contains a high speed Field Programmable Gate Array (FPGA). The original signals are sampled at 10 M Samples/s, and the data after roll-over module are transmitted to PCS by reflective memory (RFM). With this method, real-time plasma electron density data with high accuracy and low noise had been obtained in the latest EAST tokamak experiment.

  8. Social Annotation Valence: The Impact on Online Informed Consent Beliefs and Behavior.

    Science.gov (United States)

    Balestra, Martina; Shaer, Orit; Okerlund, Johanna; Westendorf, Lauren; Ball, Madeleine; Nov, Oded

    2016-07-20

    Social media, mobile and wearable technology, and connected devices have significantly expanded the opportunities for conducting biomedical research online. Electronic consent to collecting such data, however, poses new challenges when contrasted to traditional consent processes. It reduces the participant-researcher dialogue but provides an opportunity for the consent deliberation process to move from solitary to social settings. In this research, we propose that social annotations, embedded in the consent form, can help prospective participants deliberate on the research and the organization behind it in ways that traditional consent forms cannot. Furthermore, we examine the role of the comments' valence on prospective participants' beliefs and behavior. This study focuses specifically on the influence of annotations' valence on participants' perceptions and behaviors surrounding online consent for biomedical research. We hope to shed light on how social annotation can be incorporated into digitally mediated consent forms responsibly and effectively. In this controlled between-subjects experiment, participants were presented with an online consent form for a personal genomics study that contained social annotations embedded in its margins. Individuals were randomly assigned to view the consent form with positive-, negative-, or mixed-valence comments beside the text of the consent form. We compared participants' perceptions of being informed and having understood the material, their trust in the organization seeking the consent, and their actual consent across conditions. We find that comment valence has a marginally significant main effect on participants' perception of being informed (F2=2.40, P=.07); specifically, participants in the positive condition (mean 4.17, SD 0.94) felt less informed than those in the mixed condition (mean 4.50, SD 0.69, P=.09). Comment valence also had a marginal main effect on the extent to which participants reported trusting the

  9. Electronic structures, elastic properties, and minimum thermal conductivities of cermet M{sub 3}AlN

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jin [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China); Key Laboratory of Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Chen, ZhiQian, E-mail: chen_zq@swu.edu.cn [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China); Li, ChunMei; Li, Feng; Nie, ChaoYin [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China)

    2014-08-15

    The electronic structures and elastic anisotropies of cubic Ti{sub 3}AlN, Zr{sub 3}AlN, and Hf{sub 3}AlN are investigated by pseudopotential plane-wave method based on density functional theory. At the Fermi level, the electronic structures of these compounds are successive with no energy gap between conduct and valence bands, and exhibit metallicity in ground states. In valence band of each partial density of states, the different orbital electrons indicate interaction of corresponding atoms. In addition, the anisotropy of Hf{sub 3}AlN is found to be significantly different from that of Ti{sub 3}AlN and Zr{sub 3}AlN, which involve the differences in the bonding strength. It is notable that Hf{sub 3}AlN is a desired thermal barrier material with the lowest thermal conductivity at high temperature among the three compounds. - Graphical abstract: 1.Young's moduli of anti-perovskite Ti{sub 3}AlN, Zr{sub 3}AlN, and Hf{sub 3}AlN in full space. 2.Electron density differences on crystal planes (1 0 0), (2 0 0), and (1 1 0) of anti-perovskite Zr{sub 3}AlN. - Highlights: • We calculated three anti-perovskite cermets with first-principles theory. • We illustrated 3D Young modulus and found the anomalous anisotropy. • We explained the anomaly and calculated the minimum thermal conductivities.

  10. Collimated fast electron beam generation in critical density plasma

    Energy Technology Data Exchange (ETDEWEB)

    Iwawaki, T., E-mail: iwawaki-t@eie.eng.osaka-u.ac.jp; Habara, H.; Morita, K.; Tanaka, K. A. [Graduate School of Engineering, Osaka University, 2-1, Yamada-oka, Suita, Osaka 565-0871 (Japan); Baton, S.; Fuchs, J.; Chen, S. [LULI, CNRS-Ecole Polytechnique-Université Pierre et Marie Curie-CEA, 91128 Palaiseau (France); Nakatsutsumi, M. [LULI, CNRS-Ecole Polytechnique-Université Pierre et Marie Curie-CEA, 91128 Palaiseau (France); European X-Ray Free-Electron Laser Facility (XFEL) GmbH (Germany); Rousseaux, C. [CEA, DAM, DIF, F-91297 Arpajon (France); Filippi, F. [La SAPIENZA, University of Rome, Dip. SBAI, 00161 Rome (Italy); Nazarov, W. [School of Chemistry, University of St. Andrews, North Haugh, St. Andrews, Fife KY16 9ST, Scotland (United Kingdom)

    2014-11-15

    Significantly collimated fast electron beam with a divergence angle 10° (FWHM) is observed when an ultra-intense laser pulse (I = 10{sup 14 }W/cm{sup 2}, 300 fs) irradiates a uniform critical density plasma. The uniform plasma is created through the ionization of an ultra-low density (5 mg/c.c.) plastic foam by X-ray burst from the interaction of intense laser (I = 10{sup 14 }W/cm{sup 2}, 600 ps) with a thin Cu foil. 2D Particle-In-Cell (PIC) simulation well reproduces the collimated electron beam with a strong magnetic field in the region of the laser pulse propagation. To understand the physical mechanism of the collimation, we calculate energetic electron motion in the magnetic field obtained from the 2D PIC simulation. As the results, the strong magnetic field (300 MG) collimates electrons with energy over a few MeV. This collimation mechanism may attract attention in many applications such as electron acceleration, electron microscope and fast ignition of laser fusion.

  11. Mechanisms of the electron density depletion in the SAR arc region

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov

    1996-02-01

    Full Text Available This study compares the measurements of electron density and temperature and the integral airglow intensity at 630 nm in the SAR arc region and slightly south of this (obtained by the Isis 2 spacecraft during the 18 December 1971 magnetic storm, with the model results obtained using the time dependent one-dimensional mathematical model of the Earth\\'s ionosphere and plasmasphere. The explicit expression in the third Enskog approximation for the electron thermal conductivity coefficient in the multicomponent mixture of ionized gases and a simplified calculation method for this coefficient presents an opportunity to calculate more exactly the electron temperature and density and 630 nm emission within SAR arc region are used in the model. Collisions between N2 and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O+(4S due to reactions with the vibrationally excited nitrogen is enough to explain electron density depression by a factor of two at F-region heights and the topside ionosphere density variations within the SAR arc if the erosion of plasma within geomagnetic field tubes, during the main phase of the geomagnetic storm and subsequent filling of geomagnetic tubes during the recovery phase, are considered. To explain the disagreement by a factor 1.5 between the observed and modeled SAR arc electron densities an additional plasma drift velocity ~–30 m s–1 in the ion continuity equations is needed during the recovery phase. This additional plasma drift velocity is likely caused by the transition from convecting to corotating flux tubes on the equatorward wall of the trough. The electron densities and temperatures and 630 nm integral intensity at the SAR arc and slightly south of this region as measured for the 18 December 1971 magnetic storm were correctly described by the model without perpendicular electric fields. Within this model framework the effect of the

  12. New Data on the Topside Electron Density Distribution

    Science.gov (United States)

    Huang, Xue-Qin; Reinisch, Bodo; Bilitza, Dieter; Benson, Robert F.

    2001-01-01

    The existing uncertainties about the electron density profiles in the topside ionosphere, i.e., in the height region from hmF2 to approx. 2000 km, require the search for new data sources. The ISIS and Alouette topside sounder satellites from the sixties to the eighties recorded millions of ionograms and most were not analyzed in terms of electron density profiles. In recent years an effort started to digitize the analog recordings to prepare the ionograms for computerized analysis. As of November 2001 about 350,000 ionograms have been digitized from the original 7-track analog tapes. These data are available in binary and CDF format from the anonymous ftp site of the National Space Science Data Center. A search site and browse capabilities on CDAWeb assist the scientific usage of these data. All information and access links can be found at http://nssdc.gsfc.nasa.gov/space/isis/isis-status.html. This paper describes the ISIS data restoration effort and shows how the digital ionograms are automatically processed into electron density profiles from satellite orbit altitude (1400 km for ISIS-2) down to the F peak. Because of the large volume of data an automated processing algorithm is imperative. The automatic topside ionogram scaler with true height algorithm TOPIST software developed for this task is successfully scaling approx.70 % of the ionograms. An 'editing process' is available to manually scale the more difficult ionograms. The automated processing of the digitized ISIS ionograms is now underway, producing a much-needed database of topside electron density profiles for ionospheric modeling covering more than one solar cycle. The ISIS data restoration efforts are supported through NASA's Applied Systems and Information Research Program.

  13. Electric field and electron density thresholds for coherent auroral echo onset

    International Nuclear Information System (INIS)

    Kustov, A.V.; Uspensky, M.V.; Sofko, G.J.; Koehler, J.A.; Jones, G.O.L.; Williams, P.J.S.

    1993-01-01

    The authors study the threshold dependence of electron density and electric field for the observation of coherent auroral echo onset. They make use of Polar Geophysical Institute 83 MHz auroral radar and the EISCAT facility in Scandanavia, to simultaneously get plasma parameter information and coherent scatter observations. They observe an electron density threshold of roughly 2.5x10 11 m -3 for electric fields of 15 - 20 mV/m (near the Farley-Buneman instability threshold). For electric fields of 5 - 10 mV/m echos are not observed for even twice the previous electron density. Echo strength is observed to have other parametric dependences

  14. Electron correlation effects in the (e,2e) valence separation energy spectra of krypton

    International Nuclear Information System (INIS)

    Fuss, I.; Glass, R.; McCarthy, I.E.; Minchinton, A.; Weigold, E.

    1981-04-01

    Separation energy spectra and momentum distributions for the valence orbitals of krypton have been obtained at a total electron energy of 1200eV using (e,2e) spectroscopy with symmetric kinematics. The spectroscopic strength of the 4s orbital is found to be significantly split among ion states ranging into the continuum, whereas the spectroscopic strength of the 4p ground state transition is found to be essentially unity. The momentum distributions for the 4p -1 and 4s -1 transitions are well described by the corresponding Hartree-Fock ground state orbital momentum distributions. A number of configuration interaction calculations using predominantly the 4s4p 6 and 4s 2 4p 4 4d ( 2 Ssub(1/2)) configurations, have been carried out for the main 4s - 1 ion eigenstates. The results, although confirming severe splitting of the 4s -1 spectroscopic strength, over-estimate the 4s4p 6 component of the lowest 2 S level in the ion. The data provides a sensitive test of the variational determination of the parameters of pseudostates representing configurations not treated explicitly

  15. Calculated Electronic Behavior and Spectrum of Mg+@C60 Using a Simple Jellium-shell Model

    Directory of Open Access Journals (Sweden)

    H. A. Schuessler

    2004-11-01

    Full Text Available Abstract: We present a method for calculating the energy levels and wave functions of any atom or ion with a single valence electron encapsulated in a Fullerene cage using a jelluim-shell model. The valence electron-core interaction is represented by a one-body pseudo-potential obtained through density functional theory with strikingly accurate parameters for Mg+ and which reduces to a purely Coulombic interaction in the case of H. We find that most energy states are affected little by encapsulation. However, when either the electron in the non-encapsulated species has a high probability of being near the jellium cage, or when the cage induces a maximum electron probability density within it, the energy levels shift considerably. Mg+ shows behavior similar to that of H, but since its wave functions are broader, the changes in its energy levels from encapsulation are slightly more pronounced. Agreement with other computational work as well as experiment is excellent and the method presented here is generalizable to any encapsulated species where a one-body electronic pseudo-potential for the free atom (or ion is available. Results are also presented for off-center hydrogen, where a ground state energy minimum of -14.01 eV is found at a nuclear displacement of around 0.1 Å.

  16. Dynamics of the spatial electron density distribution of EUV-induced plasmas

    Science.gov (United States)

    van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Banine, V. Y.

    2015-11-01

    We studied the temporal evolution of the electron density distribution in a low pressure pulsed plasma induced by high energy extreme ultraviolet (EUV) photons using microwave cavity resonance spectroscopy (MCRS). In principle, MCRS only provides space averaged information about the electron density. However, we demonstrate here the possibility to obtain spatial information by combining multiple resonant modes. It is shown that EUV-induced plasmas, albeit being a rather exotic plasma, can be explained by known plasma physical laws and processes. Two stages of plasma behaviour are observed: first the electron density distribution contracts, after which it expands. It is shown that the contraction is due to cooling of the electrons. The moment when the density distribution starts to expand is related to the inertia of the ions. After tens of microseconds, the electrons reached the wall of the cavity. The speed of this expansion is dependent on the gas pressure and can be divided into two regimes. It is shown that the acoustic dominated regime the expansion speed is independent of the gas pressure and that in the diffusion dominated regime the expansion depends reciprocal on the gas pressure.

  17. Dynamics of the spatial electron density distribution of EUV-induced plasmas

    International Nuclear Information System (INIS)

    Van der Horst, R M; Beckers, J; Banine, V Y; Osorio, E A

    2015-01-01

    We studied the temporal evolution of the electron density distribution in a low pressure pulsed plasma induced by high energy extreme ultraviolet (EUV) photons using microwave cavity resonance spectroscopy (MCRS). In principle, MCRS only provides space averaged information about the electron density. However, we demonstrate here the possibility to obtain spatial information by combining multiple resonant modes. It is shown that EUV-induced plasmas, albeit being a rather exotic plasma, can be explained by known plasma physical laws and processes. Two stages of plasma behaviour are observed: first the electron density distribution contracts, after which it expands. It is shown that the contraction is due to cooling of the electrons. The moment when the density distribution starts to expand is related to the inertia of the ions. After tens of microseconds, the electrons reached the wall of the cavity. The speed of this expansion is dependent on the gas pressure and can be divided into two regimes. It is shown that the acoustic dominated regime the expansion speed is independent of the gas pressure and that in the diffusion dominated regime the expansion depends reciprocal on the gas pressure. (fast track communication)

  18. The lattice dynamical studies of rare earth compounds: electron-phonon interactions

    International Nuclear Information System (INIS)

    Jha, Prafulla K.; Sanyal, Sankar P.; Singh, R.K.

    2002-01-01

    During the last two decades chalcogenides and pnictides of rare earth (RE) atoms have drawn considerable attention of the solid state physicists because of their peculiar electronic, magnetic, optical and phonon properties. Some of these compounds e.g. sulphides and selenides of cerium (Ce), samarium (Sm), yttrium (Y), ytterbium (Yb), europium (Eu) and thulium (Tm) and their alloys show nonintegral valence (between 2 and 3), arising due to f-d electron hybridization at ambient temperature and pressure. The rare earth mixed valence compounds (MVC) reviewed in this article crystallize in simple cubic structure. Most of these compounds show the existence of strong electron-phonon coupling at half way to the zone boundary. This fact manifests itself through softening of the longitudinal acoustic mode, negative value of elastic constant C 12 etc. The purpose of this contribution is to review some of the recent activities in the fields of lattice dynamics and allied properties of rare earth compounds. The present article is primarily devoted to review the effect of electron-phonon interactions on the dynamical properties of rare earth compounds by using the lattice dynamical model theories based on charged density deformations and long-range many body forces. While the long range charge transfer effect arises due to f-d hybridization of nearly degenerate 4f-5d bands of rare earth ions, the density deformation comes into the picture of breathing motion of electron shells. These effects of charge transfer and charge density deformation when considered in the lattice dynamical models namely the three body force rigid ion model (TRM) and breathing shell model (BSM) are quite successful in explaining the phonon anomalies in these compounds and undoubtedly unraveled many important physical process governing the phonon anomalies in rare earth compounds

  19. Nonlocal exchange and kinetic-energy density functionals for electronic systems

    International Nuclear Information System (INIS)

    Glossman, M.D.; Rubio, A.; Balbas, L.C.; Alonso, J.A.

    1992-01-01

    The nonlocal weighted density approximation (WDA) to the exchange and kinetic-energy functionals of many electron systems proposed several years ago by Alonso and Girifalco is used to compute, within the framework of density functional theory, the ground-state electronic density and total energy of noble gas atoms and of neutral jellium-like sodium clusters containing up to 500 atoms. These results are compared with analogous calculations using the well known Thomas-Fermi-Weizsacker-Dirac (TFWD) approximations for the kinetic (TFW) and exchange (D) energy density functionals. An outstanding improvement of the total and exchange energies, of the density at the nucleus and of the expectation values is obtained for atoms within the WDA scheme. For sodium clusters the authors notice a sizeable contribution of the nonlocal effects to the total energy and to the density profiles. In the limit of very large clusters these effects should affect the surface energy of the bulk metal

  20. Two-dimensional electron density characterisation of arc interruption phenomenon in current-zero phase

    Science.gov (United States)

    Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko

    2018-01-01

    Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.

  1. The Synthesis of NiO/TiO2 Heterostructures and Their Valence Band Offset Determination

    Directory of Open Access Journals (Sweden)

    Z. H. Ibupoto

    2014-01-01

    Full Text Available In this work, a heterojunction based on p-type NiO/n-type TiO2 nanostructures has been prepared on the fluorine doped tin oxide (FTO glass substrate by hydrothermal method. Scanning electron microscopy (SEM and X-Ray diffraction techniques were used for the morphological and crystalline arrays characterization. The X-ray photoelectron spectroscopy was employed to determine the valence-band offset (VBO of the NiO/TiO2 heterojunction prepared on FTO glass substrate. The core levels of Ni 2p and Ti 2p were utilized to align the valence-band offset of p-type NiO/n-type TiO2 heterojunction. The valence band offset was found to be ∼0.41 eV and the conduction band was calculated about ∼0.91 eV. The ratio of conduction band offset and the valence-band offset was found to be 2.21.

  2. Electronic structure of lanthanum calcium oxoborate LaCa4O(BO3)3

    International Nuclear Information System (INIS)

    Nelson, A.J.; Buuren, T. van; Willey, Trevor M.; Bostedt, C.; Adams, J.J.; Schaffers, K.I.; Terminello, Lou; Callcott, T.A.

    2004-01-01

    Lanthanum calcium oxoborate (LaCOB) is a nonlinear optical (NLO) material that belongs to the calcium-rare-earth (R) oxoborate family, with general composition Ca 4 RO(BO 3 ) 3 (R 3+ =La, Sm, Gd, Lu, Y). X-ray photoemission, photoabsorption, and resonant fluorescence were applied to study the electronic structure of this material. High resolution photoemission measurements on the valence band (VB) electronic structure and La 3d and 4d, Ca 2p, B 1s, and O 1s core lines were used to evaluate the surface and near surface chemistry. Element specific density of unoccupied electronic states in LaCOB were probed by X-ray absorption spectroscopy (XAS) at the La 3d (M 4,5 -edge), B 1s, and O 1s (K-edges) absorption edges. Soft X-ray fluorescence was used to further examine valence band states associated with spectral differences noted in the absorption measurements. These results provide the first measurements of the electronic structure and surface chemistry of this rare-earth oxoborate

  3. Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

    Science.gov (United States)

    Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

    2010-09-01

    We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

  4. Electronic structure and exchange interactions in diluted semimagnetic semiconductors (Zn,Co)Se and (Zn,Mn)Se

    Science.gov (United States)

    Mašek, J.

    1991-05-01

    A comparative study of the electronic structure of (Zn,Co)Se and (Zn,Mn)Se is done by using a tight-binding version of the coherent potential approximation. The densities of states, relevant for a photoemission experiment, are calculated for a magnetically disordered phase. The exchange constant Jpd is obtained from the splitting of the valence band top in the ferromagnetic phase of the mixed crystal; Jdd is estimated from the energy of a spin reversal. We explain the large exchange constant in the Co-based systems as a result of efficient hybridization of the d-states with the valence band.

  5. Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization.

    Science.gov (United States)

    Lin, Qisheng; Miller, Gordon J

    2018-01-16

    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

  6. Diagnosis of Unmagnetized Plasma Electron Number Density and Electron-neutral Collision Frequency by Using Microwave

    International Nuclear Information System (INIS)

    Yuan Zhongcai; Shi Jiaming; Xu Bo

    2005-01-01

    The plasma diagnostic method using the transmission attenuation of microwaves at double frequencies (PDMUTAMDF) indicates that the frequency and the electron-neutral collision frequency of the plasma can be deduced by utilizing the transmission attenuation of microwaves at two neighboring frequencies in a non-magnetized plasma. Then the electron density can be obtained from the plasma frequency. The PDMUTAMDF is a simple method to diagnose the plasma indirectly. In this paper, the interaction of electromagnetic waves and the plasma is analyzed. Then, based on the attenuation and the phase shift of a microwave in the plasma, the principle of the PDMUTAMDF is presented. With the diagnostic method, the spatially mean electron density and electron collision frequency of the plasma can be obtained. This method is suitable for the elementary diagnosis of the atmospheric-pressure plasma

  7. Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

    KAUST Repository

    Zhang, Muwei

    2017-06-14

    The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.

  8. Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

    KAUST Repository

    Zhang, Muwei; Li, Xiaohang

    2017-01-01

    The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.

  9. Ultra-stiff metallic glasses through bond energy density design.

    Science.gov (United States)

    Schnabel, Volker; Köhler, Mathias; Music, Denis; Bednarcik, Jozef; Clegg, William J; Raabe, Dierk; Schneider, Jochen M

    2017-07-05

    The elastic properties of crystalline metals scale with their valence electron density. Similar observations have been made for metallic glasses. However, for metallic glasses where covalent bonding predominates, such as metalloid metallic glasses, this relationship appears to break down. At present, the reasons for this are not understood. Using high energy x-ray diffraction analysis of melt spun and thin film metallic glasses combined with density functional theory based molecular dynamics simulations, we show that the physical origin of the ultrahigh stiffness in both metalloid and non-metalloid metallic glasses is best understood in terms of the bond energy density. Using the bond energy density as novel materials design criterion for ultra-stiff metallic glasses, we are able to predict a Co 33.0 Ta 3.5 B 63.5 short range ordered material by density functional theory based molecular dynamics simulations with a high bond energy density of 0.94 eV Å -3 and a bulk modulus of 263 GPa, which is 17% greater than the stiffest Co-B based metallic glasses reported in literature.

  10. Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

    International Nuclear Information System (INIS)

    Minar, J.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.; De Nadai, C.; Brookes, N.B.

    2005-01-01

    The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

  11. Deduction of the chemical state and the electronic structure of Nd{sub 2}Fe{sub 14}B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing; Liang, Le [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Lanting, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China); Sun, Limin, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [Instrumental Analysis Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano, Shinichi [Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China)

    2014-10-28

    Characterization of chemical state and electronic structure of the technologically important Nd{sub 2}Fe{sub 14}B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd{sub 2}Fe{sub 14}B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd{sub 2}Fe{sub 14}B compound can be clearly determined to be 0 and −3, respectively. The Nd in Nd{sub 2}Fe{sub 14}B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd{sub 2}O{sub 3}. In addition, by comparing the valence-band spectrum of Nd{sub 2}Fe{sub 14}B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd{sub 2}Fe{sub 14}B compound is made more clear. The B 2p states and B 2s states are identified to be at ∼11.2 eV and ∼24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd{sub 2}Fe{sub 14}B compound.

  12. Electron heating caused by parametrically driven turbulence near the critical density

    International Nuclear Information System (INIS)

    Mizuno, K.; DeGroot, J.S.; Estabrook, K.G.

    1986-01-01

    Microwave-driven experiments and particle simulation calculations are presented that model s-polarized laser light incident on a pellet. In the microwave experiments, the incident microwaves are observed to decay into ion and electron waves near the critical density if the microwave power is above a well-defined threshold. Significant absorption, thermal electron heating, and hot electron generation are observed for microwave powers above a few times threshold. Strong absorption, strong profile modification, strongly heated hot electrons with a Maxwellian distribution, a hot-electron temperature that increases slowly with power, and a hot-electron density that is almost constant, are all observed in both the microwave experiments and simulation calculations for high powers. In addition, the thermal electrons are strongly heated for high powers in the microwave experiments

  13. Soft x-ray spectroscopy optimisation for the direct determination of valence

    International Nuclear Information System (INIS)

    Wison, N.C.; MacRae, C.M.; Nelson, S.

    2002-01-01

    Full text: Measuring the valence of elements and mapping their occurrence throughout a sample can give important insights into the chemistry of complex systems. The toxic nature of Cr 6+ gives great concern over its disposal in the environment. Being able to resolve Cr 6+ from Cr 3+ allows us to tackle these important problems. The electron probe micro-analyser (EPMA) is routinely used to provide micron resolution chemical analysis. However it is often possible to resolve changes in soft X-ray peak shape and position that reflect changes in the chemical state and crystal structure. A soft x-rays is usually considered to be one of less than 1.5 keV in energy In this study we have compared a range of Cr containing compounds, and measured the differences in the Cr Lα line. In some samples, the Cr L line can be 'relatively weak, so to maximise its excitation probability, a set of Monte Carlo simulations were performed using the CASINO V2.0 package and the most efficient excitation voltage was determined. We also investigate the soft x-ray spectroscopy using electronic structure calculations to produce theoretical Density of States (DOS) for comparison with the measured spectra. The theoretical calculations can aid in understanding spectrum shape and polarisation of the soft x-ray signal in unknown samples, when a full range of standards is not available. Copyright (2002) Australian Society for Electron Microscopy Inc

  14. Some new features of electron density irregularities over SHAR during strong spread F

    Directory of Open Access Journals (Sweden)

    S. Raizada

    Full Text Available An RH-560 rocket flight was conducted from Sriharikota rocket range (SHAR (14°N, 80°E, dip latitude 5.5°N to study electron density and electric field irregularities during spread F. The rocket was launched at 2130 local time (LT and it attained an apogee of 348 km. Results of electron density fluctuations are presented here. Two extremely sharp layers of very high electron density were observed at 105 and 130 km. The electron density increase in these layers was by a factor of 50 in a vertical extent of 10 km. Large depletions in electron density were observed around 175 and 238 km. Both sharp layers as well as depletions were observed also during the descent. The presence of sharp layers and depletions during the ascent and the descent of the rocket as well as an order of magnitude less electron density, in 150-300 km region during the descent, indicate the presence of strong large-scale horizontal gradients in the electron density. Some of the valley region irregularities (165-178 km, in the intermediate scale size range, observed during this flight, show spectral peaks at 2 km and can be interpreted in terms of the image striation theory suggested by Vickrey et al. The irregularities at 176 km do not exhibit any peak at kilometer scales and appear to be of new type. The growth rate of intermediate scale size irregularities, produced through generalized Rayleigh Taylor instability, was calculated for the 200-330 km altitude, using observed values of electron density gradients and an assumed vertically downward wind of 20 ms-1. These growth rate calculations suggest that the observed irregularities could be produced by the gradient drift instability.

    Key words: Ionosphere (equatorial ionosphere; ionospheric irregularities - Radio science (ionospheric physics

  15. Some new features of electron density irregularities over SHAR during strong spread F

    Directory of Open Access Journals (Sweden)

    S. Raizada

    2000-02-01

    Full Text Available An RH-560 rocket flight was conducted from Sriharikota rocket range (SHAR (14°N, 80°E, dip latitude 5.5°N to study electron density and electric field irregularities during spread F. The rocket was launched at 2130 local time (LT and it attained an apogee of 348 km. Results of electron density fluctuations are presented here. Two extremely sharp layers of very high electron density were observed at 105 and 130 km. The electron density increase in these layers was by a factor of 50 in a vertical extent of 10 km. Large depletions in electron density were observed around 175 and 238 km. Both sharp layers as well as depletions were observed also during the descent. The presence of sharp layers and depletions during the ascent and the descent of the rocket as well as an order of magnitude less electron density, in 150-300 km region during the descent, indicate the presence of strong large-scale horizontal gradients in the electron density. Some of the valley region irregularities (165-178 km, in the intermediate scale size range, observed during this flight, show spectral peaks at 2 km and can be interpreted in terms of the image striation theory suggested by Vickrey et al. The irregularities at 176 km do not exhibit any peak at kilometer scales and appear to be of new type. The growth rate of intermediate scale size irregularities, produced through generalized Rayleigh Taylor instability, was calculated for the 200-330 km altitude, using observed values of electron density gradients and an assumed vertically downward wind of 20 ms-1. These growth rate calculations suggest that the observed irregularities could be produced by the gradient drift instability.Key words: Ionosphere (equatorial ionosphere; ionospheric irregularities - Radio science (ionospheric physics

  16. Excess electron mobility in ethane. Density, temperature, and electric field effects

    International Nuclear Information System (INIS)

    Doeldissen, W.; Schmidt, W.F.; Bakale, G.

    1980-01-01

    The excess electron mobility in liquid ethane was measured under orthobaric conditions as a function of temperature and electric field strength up to the critical temperature at 305.33 K. The low field mobility was found to rise strongly with temperature and exhibits a maximum value of 44 cm 2 V -1 s -1 at 2 0 below the critical temperature. At temperatures above 260 K the electron drift velocity shows a sublinear field dependence at high values of the electric field strength. These observations lead to the supposition that in liquid ethane a transition from transport via localized states to transport in extended states occurs. Measurements were also performed in fluid ethane at densities from 2.4 to 12.45 mol L -1 and temperatures from 290 to 340 K. On isochores in the vicinity of the critical density, an increase of the low field mobility with temperature was observed. This effect was found to disappear both at low (rho = 2.4 mol L -1 ) and high densities (rho greater than or equal to 9.2 mol L -1 ). In this density range, a sublinear field dependence of the drift velocities at high field strengths was noted. The critical velocity associated with the appearance of hot electrons was observed to decrease with higher densities indicating a smaller fractional energy transfer in electron molecule collisions. A compilation of electron mobilities in gaseous and liquid ethane shows that, up to densitiesof rho = 9.5 mol L -1 , μ proportional to n -1 is fulfilled if temperature effects are ignored. At intermediate densities, 9 mol L -1 -1 , a density dependence of μ proportional to rho -5 is found followed by a stronger mobility decrease toward the triple point. Positive ion mobilities measured under orthobaric conditions followed Walden's rule

  17. Ab initio study of isomerism in molecular Li2AB+ ions with 12 and 14 valence electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Klimenko, N.M.; Mak-Ki, M.L.; Shlojer, P.R.

    1997-01-01

    Ab initio calculations of potential energy surfaces (PES) of molecular ions Li 2 AB + with 12 and 14 valence electrons have been made in the framework of approximations MP2/6-31G*//HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/6-31*//MP2/6-31G*+ZPE(MP2/6-31G*). The following most favourable structures have been found: a double-terminal linear for LiNO + (a triplet); a plane bicyclic one for Li 2 OF + , Li 2 SCl + , Li 2 NO + (a singlet) and Li 2 PS + (a singlet), where both cations are coordinated to A-B bond; rectangular (T-shaped) for Li 2 OCl + and SFLi + , as well as for LiNS + and POLi 2 + ions in singlet and triplet states; in the form of a half-opened butterfly for Li 2 PS + (a triplet) and Li 2 SCl +

  18. Valence effects on adsorption: a preliminary assessment of the effects on valence state control on sorption measurements

    International Nuclear Information System (INIS)

    Meyer, R.E.; Arnold, W.D.; Case, F.; Shiao, S.Y.; Palmer, D.A.

    1983-01-01

    Electrochemical arguments are advanced to illustrate that what is usually measured in practice is a mixed potential determined by the kinetics of the electrode processes occurring at the indicator electrode. Valence states can be altered electrochemically or by use of added chemical reagents, including redox couples which can hold the potential to relatively specific potentials. The disadvantage of added chemical reagents is that they may alter the characteristics of the sorption reactions by interaction with the sorbent. Electrochemical methods are versatile and do not add reagents, but in some caes the nuclide can adsorb on the electrode itself. A description is given of the application of the electrochemical method of valence control to determination of sorption of Np(V) on alumina. Valence state control and analysis can be used to study possible redox reactions on materials which might be used as backfill materials. A description is given of survey experiments with a number of sulfides and iron-containing materials. Valence state analysis is used on the initial solutions and leachate from acid leaches of the sorbent after the sorption experiment to help determine whether valence state change is occurring. The preliminary results indicate that on the sulfides tested, sorption occurs both with and without valence state change

  19. Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

    Science.gov (United States)

    Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

    2017-10-10

    An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

  20. Density functional study of the group II phosphide semiconductor compounds under hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, Ali [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, PB 115, Shahrekord (Iran, Islamic Republic of)], E-mail: mokhtari@sci.sku.ac.ir

    2008-04-02

    The full-potential all-electron linearized augmented plane wave plus local orbital (FP-LAPW+lo) method, as implemented in the suite of software WIEN2k, has been used to systematically investigate the structural and electronic properties of the group II phosphide semiconductor compounds M{sub 3}P{sub 2} (M = Be, Mg and Ca). The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). Internal parameters were optimized by relaxing the atomic positions in the force directions using the Hellman-Feynman approach. The structural parameters, bulk modules, cohesive energy, band structures and density of states have been calculated and compared to the available experimental and theoretical results. These compounds are predicted to be semiconductors with the direct band gap of about 1.60, 2.55 and 2.62 eV for Be{sub 3}P{sub 2}, Mg{sub 3}P{sub 2} and Ca{sub 3}P{sub 2}, respectively. The effects of hydrostatic pressure on the behavior of band parameters such as band gap, valence bandwidths and anti-symmetric gap (the energy gap between two parts of the valence bands) are investigated using both GGA96 and EV-GGA. The contribution of s, p and d orbitals of different atoms to the density of states is discussed in detail.

  1. Density functional study of the group II phosphide semiconductor compounds under hydrostatic pressure

    International Nuclear Information System (INIS)

    Mokhtari, Ali

    2008-01-01

    The full-potential all-electron linearized augmented plane wave plus local orbital (FP-LAPW+lo) method, as implemented in the suite of software WIEN2k, has been used to systematically investigate the structural and electronic properties of the group II phosphide semiconductor compounds M 3 P 2 (M = Be, Mg and Ca). The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). Internal parameters were optimized by relaxing the atomic positions in the force directions using the Hellman-Feynman approach. The structural parameters, bulk modules, cohesive energy, band structures and density of states have been calculated and compared to the available experimental and theoretical results. These compounds are predicted to be semiconductors with the direct band gap of about 1.60, 2.55 and 2.62 eV for Be 3 P 2 , Mg 3 P 2 and Ca 3 P 2 , respectively. The effects of hydrostatic pressure on the behavior of band parameters such as band gap, valence bandwidths and anti-symmetric gap (the energy gap between two parts of the valence bands) are investigated using both GGA96 and EV-GGA. The contribution of s, p and d orbitals of different atoms to the density of states is discussed in detail

  2. Mechanisms of the electron density depletion in the SAR arc region

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov

    Full Text Available This study compares the measurements of electron density and temperature and the integral airglow intensity at 630 nm in the SAR arc region and slightly south of this (obtained by the Isis 2 spacecraft during the 18 December 1971 magnetic storm, with the model results obtained using the time dependent one-dimensional mathematical model of the Earth's ionosphere and plasmasphere. The explicit expression in the third Enskog approximation for the electron thermal conductivity coefficient in the multicomponent mixture of ionized gases and a simplified calculation method for this coefficient presents an opportunity to calculate more exactly the electron temperature and density and 630 nm emission within SAR arc region are used in the model. Collisions between N2 and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O+(4S due to reactions with the vibrationally excited nitrogen is enough to explain electron density depression by a factor of two at F-region heights and the topside ionosphere density variations within the SAR arc if the erosion of plasma within geomagnetic field tubes, during the main phase of the geomagnetic storm and subsequent filling of geomagnetic tubes during the recovery phase, are considered. To explain the disagreement by a factor 1.5 between the observed and modeled SAR arc electron densities an additional plasma drift velocity ~–30 m s–1 in the ion continuity equations is needed during the recovery phase. This additional plasma drift velocity is likely caused by the transition from convecting to corotating flux tubes on the equatorward wall of the trough. The electron densities and temperatures and 630 nm integral intensity at the SAR arc and slightly south of this region as measured for the 18 December 1971 magnetic storm were correctly described by the model without perpendicular electric fields

  3. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study

    Science.gov (United States)

    Kobyłecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy

    2008-01-01

    The propensity of four representative conformations of 2'-deoxyadenosine-5'-monophosphate (5'-dAMPH) to bind an excess electron has been studied at the B3LYP /6-31++G(d,p) level. While isolated canonical adenine does not support stable valence anions in the gas phase, all considered neutral conformations of 5'-dAMPH form adiabatically stable anions. The type of an anionic 5'-dAMPH state, i.e., the valence, dipole bound, or mixed (valence/dipole bound), depends on the internal hydrogen bond(s) pattern exhibited by a particular tautomer. The most stable anion results from an electron attachment to the neutral syn-south conformer. The formation of this anion is associated with a barrier-free proton transfer triggered by electron attachment and the internal rotation around the C4'-C5' bond. The adiabatic electron affinity of the a&barbelow;south-syn anion is 1.19eV, while its vertical detachment energy is 1.89eV. Our results are compared with the photoelectron spectrum (PES) of 5'-dAMPH- measured recently by Stokes et al., [J. Chem. Phys. 128, 044314 (2008)]. The computational VDE obtained for the most stable anionic structure matches well with the experimental electron binding energy region of maximum intensity. A further understanding of DNA damage might require experimental and computational studies on the systems in which purine nucleotides are engaged in hydrogen bonding.

  4. Calculation of flux density distribution on irradiation field of electron accelerator

    International Nuclear Information System (INIS)

    Tanaka, Ryuichi

    1977-03-01

    The simple equation of flux density distribution in the irradiation field of an ordinary electron accelerator is a function of the physical parameters concerning electron irradiation. Calculation is based on the mean square scattering angle derived from a simple multiple scattering theory, with the correction factors of air scattering, beam scanning and number transmission coefficient. The flux density distribution was measured by charge absorption in a graphite target set in the air. For the calculated mean square scattering angles of 0.089-0.29, the values of calculation agree with those by experiment within about 10% except at large scattering angles. The method is applicable to dose evaluation of ordinary electron accelerators and design of various irradiators for radiation chemical reaction. Applicability of the simple multiple scattering theory in calculation of the scattered flux density and periodical variation of the flux density of scanning beam are also described. (auth.)

  5. Using Fe XXII to Determine the Electron Density of Stellar Coronae

    Science.gov (United States)

    Lepson, Jaan; Beiersdorfer, P.; Brown, G. V.; Clementson, J.; Gu, M. F.

    2010-03-01

    Lines from Fe XXII, both in the EUV and X-ray region, are known to be sensitive to the electron density and have in recent years been used as diagnostics of stellar coronae, such as AB Dor and Ex Hya. We have recently obtained spectral data from laboratory sources in which the electron density is known either from non-spectroscopic means or from K-shell density diagnostics. The densities of the laboratory sources range from 5x1011 cm-3 to 5x1014 cm-3. The measurements have been used to test the spectral models underlying the Fe XXII density diagnostic line ratios. This work was supported by the NASA APRA program and the DOE General Plasma Science program.

  6. C library for topological study of the electronic charge density.

    Science.gov (United States)

    Vega, David; Aray, Yosslen; Rodríguez, Jesús

    2012-12-05

    The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

  7. Electron density in the emission-line region of Wolf-Rayet stars

    International Nuclear Information System (INIS)

    Varshni, Y.P.

    1978-01-01

    The Inglis-Teller relation, generalized for a hydrogen-like or alkali-like ion with an arbitrary core charge, is used to estimate the electron density in the emission-like region of Wolf-Rayet stars. It is found that the electron density in the region which gives rise to He II emission lines is approximately = 4 x 10 14 cm -3 . (Auth.)

  8. Electron density in non-ideal metal complexes. Pt. 1

    International Nuclear Information System (INIS)

    Varghese, J.N.; Maslen, E.N.

    1985-01-01

    The structure of copper sulphate pentahydrate was refined using an accurate set of X-ray data: Msub(r)=249.68, triclinic, Panti 1, a=6.1224(4), b=10.7223(4), c=5.9681(4) A, α=82.35(2), β=107.33(2), γ=102.60(4) 0 , V=364.02(3) A 3 , Z=2, Dsub(x)=2.278 Mg m -3 , Mo Kα, lambda=0.71069 A, μ=3.419 mm -1 , F(000)=254.0, T=298 K, R=0.039 for 7667 reflections. The structural parameters are compared with those obtained by neutron diffraction. The differences between X-ray and neutron positions are related to the hydrogen bonding in the structure. The dominant features in the residual density near the two crystallographically independent Cu atoms result from the redistribution of 3d electrons due to bonding. The density is anisotropic, as expected in view of the Jahn-Teller distortion in the structure. Marked differences in the d-electron distributions for the two Cu atoms correlate with small variations in molecular geometry. Second-nearest-neighbour effects, such as those arising from differently oriented ligating waters, are significant in this structure. Sharp features in the difference density close to the Cu nuclei are similar to those in other Cu 2+ complexes, indicating that the electron density in this region is more reliable than previously believed. (orig.)

  9. CO2 laser interferometer for temporally and spatially resolved electron density measurements

    Science.gov (United States)

    Brannon, P. J.; Gerber, R. A.; Gerardo, J. B.

    1982-09-01

    A 10.6-μm Mach-Zehnder interferometer has been constructed to make temporally and spatially resolved measurements of electron densities in plasmas. The device uses a pyroelectric vidicon camera and video memory to record and display the two-dimensional fringe pattern and a Pockels cell to limit the pulse width of the 10.6-μm radiation. A temporal resolution of 14 ns has been demonstrated. The relative sensitivity of the device for electron density measurements is 2×1015 cm-2 (the line integral of the line-of-sight length and electron density), which corresponds to 0.1 fringe shift.

  10. CO2 laser interferometer for temporally and spatially resolved electron density measurements

    International Nuclear Information System (INIS)

    Brannon, P.J.; Gerber, R.A.; Gerardo, J.B.

    1982-01-01

    A 10.6-μm Mach--Zehnder interferometer has been constructed to make temporally and spatially resolved measurements of electron densities in plasmas. The device uses a pyroelectric vidicon camera and video memory to record and display the two-dimensional fringe pattern and a Pockels cell to limit the pulse width of the 10.6-μm radiation. A temporal resolution of 14 ns has been demonstrated. The relative sensitivity of the device for electron density measurements is 2 x 10 15 cm -2 (the line integral of the line-of-sight length and electron density), which corresponds to 0.1 fringe shift

  11. Equivalence of donor and acceptor fits of temperature dependent Hall carrier density and Hall mobility data: Case of ZnO

    International Nuclear Information System (INIS)

    Brochen, Stéphane; Feuillet, Guy; Pernot, Julien

    2014-01-01

    In this work, statistical formulations of the temperature dependence of ionized and neutral impurity concentrations in a semiconductor, needed in the charge balance equation and for carrier scattering calculations, have been developed. These formulations have been used in order to elucidate a confusing situation, appearing when compensating acceptor (donor) levels are located sufficiently close to the conduction (valence) band to be thermally ionized and thereby to emit (capture) an electron to (from) the conduction (valence) band. In this work, the temperature dependent Hall carrier density and Hall mobility data adjustments are performed in an attempt to distinguish the presence of a deep acceptor or a deep donor level, coexisting with a shallower donor level and located near the conduction band. Unfortunately, the present statistical developments, applied to an n-type hydrothermal ZnO sample, lead in both cases to consistent descriptions of experimental Hall carrier density and mobility data and thus do not allow to determine the nature, donor or acceptor, of the deep level. This demonstration shows that the emission of an electron in the conduction band, generally assigned to a (0/+1) donor transition from a donor level cannot be applied systematically and could also be attributed to a (−1/0) donor transition from an acceptor level. More generally, this result can be extended for any semiconductor and also for deep donor levels located close to the valence band (acceptor transition)

  12. Apparatus and method for generating high density pulses of electrons

    International Nuclear Information System (INIS)

    Lee, C.; Oettinger, P.E.

    1981-01-01

    An apparatus and method are described for the production of high density pulses of electrons using a laser energized emitter. Caesium atoms from a low pressure vapour atmosphere are absorbed on and migrate from a metallic target rapidly heated by a laser to a high temperature. Due to this heating time being short compared with the residence time of the caesium atoms adsorbed on the target surface, copious electrons are emitted which form a high current density pulse. (U.K.)

  13. Human Amygdala Represents the Complete Spectrum of Subjective Valence

    Science.gov (United States)

    Jin, Jingwen; Zelano, Christina; Gottfried, Jay A.

    2015-01-01

    Although the amygdala is a major locus for hedonic processing, how it encodes valence information is poorly understood. Given the hedonic potency of odor stimuli and the amygdala's anatomical proximity to the peripheral olfactory system, we combined high-resolution fMRI with pattern-based multivariate techniques to examine how valence information is encoded in the amygdala. Ten human subjects underwent fMRI scanning while smelling 9 odorants that systematically varied in perceived valence. Representational similarity analyses showed that amygdala codes the entire dimension of valence, ranging from pleasantness to unpleasantness. This unidimensional representation significantly correlated with self-reported valence ratings but not with intensity ratings. Furthermore, within-trial valence representations evolved over time, prioritizing earlier differentiation of unpleasant stimuli. Together, these findings underscore the idea that both spatial and temporal features uniquely encode pleasant and unpleasant odor valence in the amygdala. The availability of a unidimensional valence code in the amygdala, distributed in both space and time, would create greater flexibility in determining the pleasantness or unpleasantness of stimuli, providing a mechanism by which expectation, context, attention, and learning could influence affective boundaries for guiding behavior. SIGNIFICANCE STATEMENT Our findings elucidate the mechanisms of affective processing in the amygdala by demonstrating that this brain region represents the entire valence dimension from pleasant to unpleasant. An important implication of this unidimensional valence code is that pleasant and unpleasant valence cannot coexist in the amygdale because overlap of fMRI ensemble patterns for these two valence extremes obscures their unique content. This functional architecture, whereby subjective valence maps onto a pattern continuum between pleasant and unpleasant poles, offers a robust mechanism by which context

  14. UPS and DFT investigation of the electronic structure of gas-phase trimesic acid

    Energy Technology Data Exchange (ETDEWEB)

    Reisberg, L., E-mail: rebban@ut.ee [Institute of Physics, University of Tartu, W. Oswaldi 1, EE-50411 Tartu (Estonia); Pärna, R. [Institute of Physics, University of Tartu, W. Oswaldi 1, EE-50411 Tartu (Estonia); MAX IV Laboratory, Lund University, Fotongatan 2, 225 94 Lund (Sweden); Kikas, A.; Kuusik, I.; Kisand, V. [Institute of Physics, University of Tartu, W. Oswaldi 1, EE-50411 Tartu (Estonia); Hirsimäki, M.; Valden, M. [Surface Science Laboratory, Optoelectronics Research Centre, Tampere University of Technology, FIN-33101 Tampere (Finland); Nõmmiste, E. [Institute of Physics, University of Tartu, W. Oswaldi 1, EE-50411 Tartu (Estonia)

    2016-11-15

    Highlights: • In the current study outer valence band electronic structure of benzene-1,3,5-tricarboxylic acid was interpreted. • Experimental and calculated trimesic acid (TMA) spectrum were compared to ones of benzene and benzoic acid. • It is shown that similarities between MO energies and shapes for benzene and TMA exists. • Addition of carboxyl groups to the benzene ring clearly correlates with increasing binding energy of HOMO. - Abstract: Benzene-1,3,5-tricarboxylic acid (trimesic acid, TMA) molecules in gas-phase have been investigated by using valence band photoemission. The photoelectron spectrum in the binding energy region from 9 to 22 eV is interpreted by using density functional theory calculations. The electronic structure of TMA is compared with benzene and benzoic acid in order to demonstrate changes in molecular orbital energies induced by addition of carboxyl groups to benzene ring.

  15. Charge-density study of crystalline beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, R F [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry

    1977-01-01

    The X-ray structure factors for crystalline beryllium measured by Brown (Phil. Mag. (1972), 26, 1377) have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the three harmonics, P/sup 3//sub 5/(cos theta) sin 3phi, P/sub 6/(cos theta) and P/sup 3//sub 7/(cos theta) sin 3phi, provide a least-squares fit to the data with Rsub(w)=0.0081. The superposition of these density functions describes a bonding charge density between Be atoms along the c axis through the tetrahedral vacancy. The results reported here are in qualitative agreement with a recent pseudo-potential calculation of metallic beryllium. The final residuals in the analysis are largest at high sin theta/lambda values. This suggests that core charge deformation is present and/or anharmonic motion of the nuclei is appreciable.

  16. Investigation of electronic states of infinite-layer SrFeO2 epitaxial thin films by X-ray photoemission and absorption spectroscopies

    International Nuclear Information System (INIS)

    Chikamatsu, Akira; Matsuyama, Toshiya; Hirose, Yasushi; Kumigashira, Hiroshi; Oshima, Masaharu; Hasegawa, Tetsuya

    2012-01-01

    Highlights: ► Electronic states of infinite-layer SrFeO 2 films have been experimentally observed. ► Fe 3d states have higher densities of states in the valence-band region. ► Three peaks derived from Fe 3d states were observed in the conduction-band region. ► Indirect bandgap value was determined to be 1.3 eV. - Abstract: We investigated the electronic states of a single-crystal SrFeO 2 epitaxial thin film in the valence-band and conduction-band regions using synchrotron-radiation X-ray photoemission and absorption spectroscopies. Fe 2p–3d resonant photoemission measurements revealed that the Fe 3d states have higher densities of states at binding energies of 3–5 eV and 5–8.5 eV in the valence-band region. The O K-edge X-ray absorption spectrum exhibited three peaks in the Fe 3d-derived conduction band hybridized with O 2p states; these can be assigned to Fe 3d xy , 3d xz + 3d yz , and 3d x 2 –y 2 . In addition, the indirect bandgap value of the SrFeO 2 film was determined to be 1.3 eV by transmission and absorption spectroscopies.

  17. Current-voltage curves for molecular junctions computed using all-electron basis sets

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Lawson, John W.

    2006-01-01

    We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

  18. Intense electron-beam propagation in low-density gases using PHERMEX

    International Nuclear Information System (INIS)

    Moir, D.C.; Newberger, B.S.; Thode, L.E.

    1980-01-01

    Preliminary propagation experiments have been performed using the LASL-PHERMEX 21-MeV electron beam with current densities of 40 kA/cm 2 . Gas densities are varied from 10-m torr to 580 torr. Results indicate the presence of microinstabilities

  19. Protein-scaffold Directed Nanoscale Assembly of T Cell Ligands: Artificial Antigen Presentation with Defined Valency, Density and Ratio.

    Science.gov (United States)

    Smith, Mason R; Tolbert, Stephanie V; Wen, Fei

    2018-05-07

    Tuning antigen presentation to T cells is a critical step in investigating key aspects of T cell activation. However, existing technologies have limited ability to control the spatial and stoichiometric organization of T cell ligands on 3D surfaces. Here, we developed an artificial antigen presentation platform based on protein-scaffold directed assembly that allows fine control over the spatial and stoichiometric organization of T cell ligands on a 3D yeast-cell surface. Using this system, we observed that the T cell activation threshold on a 3D surface is independent of peptide-major histocompatibility complex (pMHC) valency, but instead determined by the overall pMHC surface density. When intercellular adhesion molecule 1 (ICAM-1) was co-assembled with pMHC, it enhanced antigen recognition sensitivity by 6-fold. Further, T cells responded with different magnitudes to varying ratios of pMHC and ICAM-1 and exhibited a maximum response at a ratio of 15% pMHC and 85% ICAM-1, introducing an additional parameter for tuning T cell activation. This protein-scaffold directed assembly technology is readily transferrable to acellular surfaces for translational research as well as large-scale T-cell manufacturing.

  20. Valence photoelectron spectra of alkali bromides calculated within the propagator theory

    DEFF Research Database (Denmark)

    Karpenko, Alexander; Iablonskyi, Denys; Aksela, Helena

    2013-01-01

    The valence ionization spectra covering the binding energy range 0-45 eV of alkali bromide XBr (X = Li, Na, K, Rb) vapors are studied within the framework of the propagator theory. Relativistic Algebraic Diagrammatic Construction calculations have been carried out in order to investigate photoion...... photoionization processes and to describe molecular electronic structure. Theoretical results are compared with available experimental data....

  1. Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl from first-principles

    Directory of Open Access Journals (Sweden)

    Bingol Suat

    2015-01-01

    Full Text Available The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model.

  2. Distribution of E/N and N/e/ in a cross-flow electric discharge laser. [electric field to neutral gas density and electron number density

    Science.gov (United States)

    Dunning, J. W., Jr.; Lancashire, R. B.; Manista, E. J.

    1976-01-01

    Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

  3. Emotional valence and the free-energy principle.

    Science.gov (United States)

    Joffily, Mateus; Coricelli, Giorgio

    2013-01-01

    The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

  4. Emotional valence and the free-energy principle.

    Directory of Open Access Journals (Sweden)

    Mateus Joffily

    Full Text Available The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

  5. A new interferometry-based electron density fluctuation diagnostic on Alcator C-Moda)

    Science.gov (United States)

    Kasten, C. P.; Irby, J. H.; Murray, R.; White, A. E.; Pace, D. C.

    2012-10-01

    The two-color interferometry diagnostic on the Alcator C-Mod tokamak has been upgraded to measure fluctuations in the electron density and density gradient for turbulence and transport studies. Diagnostic features and capabilities are described. In differential mode, fast phase demodulation electronics detect the relative phase change between ten adjacent, radially-separated (ΔR = 1.2 cm, adjustable), vertical-viewing chords, which allows for measurement of the line-integrated electron density gradient. The system can be configured to detect the absolute phase shift of each chord by comparison to a local oscillator, measuring the line-integrated density. Each chord is sensitive to density fluctuations with kR < 20.3 cm-1 and is digitized at up to 10 MS/s, resolving aspects of ion temperature gradient-driven modes and other long-wavelength turbulence. Data from C-Mod discharges is presented, including observations of the quasi-coherent mode in enhanced D-alpha H-mode plasmas and the weakly coherent mode in I-mode.

  6. Electron-hole collision limited transport in charge-neutral bilayer graphene

    Science.gov (United States)

    Nam, Youngwoo; Ki, Dong-Keun; Soler-Delgado, David; Morpurgo, Alberto F.

    2017-12-01

    Ballistic transport occurs whenever electrons propagate without collisions deflecting their trajectory. It is normally observed in conductors with a negligible concentration of impurities, at low temperature, to avoid electron-phonon scattering. Here, we use suspended bilayer graphene devices to reveal a new regime, in which ballistic transport is not limited by scattering with phonons or impurities, but by electron-hole collisions. The phenomenon manifests itself in a negative four-terminal resistance that becomes visible when the density of holes (electrons) is suppressed by gate-shifting the Fermi level in the conduction (valence) band, above the thermal energy. For smaller densities, transport is diffusive, and the measured conductivity is reproduced quantitatively, with no fitting parameters, by including electron-hole scattering as the only process causing velocity relaxation. Experiments on a trilayer device show that the phenomenon is robust and that transport at charge neutrality is governed by the same physics. Our results provide a textbook illustration of a transport regime that had not been observed previously and clarify the nature of conduction through charge-neutral graphene under conditions in which carrier density inhomogeneity is immaterial. They also demonstrate that transport can be limited by a fully electronic mechanism, originating from the same microscopic processes that govern the physics of Dirac-like plasmas.

  7. Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

    Science.gov (United States)

    Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

    2016-10-18

    The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Photoelectron spectroscopy and Auger electron spectroscopy of solids and surfaces

    International Nuclear Information System (INIS)

    Kowalczyk, S.P.

    1976-01-01

    The use of photoelectron spectroscopy, primarily x-ray photoelectron spectroscopy, to obtain information on the electronic structure of a wide variety of solids (especially the bulk electronic structure of solids) is covered. Both valence band and core-level spectra, as well as a few cases of photon excited Auger electron spectroscopy, are employed in the investigations to derive information on N(E). The effect of several modulations inherent in the measured I(E)'s, such as final state band structure, cross section, and relaxation, is discussed. Examples of many-electron interactions in PES are given. Some experimental aspects of PES and AES studies are given with emphasis on sample preparation techniques. Multiple splitting of core levels is examined using the Mn levels in MnF 2 as a detailed case study. Core level splittings in transition metals, rare earth metals, transition metal halides and several alloys are also reported. The application of PES to the study of the chemical bond in some crystalline semiconductors and insulators, A/sup N/B/sup 8-N/ and A/sup N/B/sup 10-N/ compounds is treated, and a spectroscopic scale of ionicity for these compounds is developed from the measured ''s-band'' splitting in the valence band density of states

  9. Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

    KAUST Repository

    Minenkov, Yury

    2017-03-07

    In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (<2 kcal mol-1) for some reactions of Na, Mg, Ca, Sr, Ba and Pb, while for a few reactions of Ca and Ba deviations up to 40 kcal mol-1 have been obtained. Large errors are both due to artificial mixing of the core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol-1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol-1, indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.

  10. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

    Science.gov (United States)

    Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

    2018-04-05

    The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

  11. Ultra-stretchable Interconnects for high-density stretchable electronics

    NARCIS (Netherlands)

    Shafqat, S.; Hoefnagels, J.P.M.; Savov, A.; Joshi, S.; Dekker, R.; Geers, M.G.D.

    2017-01-01

    The exciting field of stretchable electronics (SE) promises numerous novel applications, particularly in-body and medical diagnostics devices. However, future advanced SE miniature devices will require high-density, extremely stretchable interconnects with micron-scale footprints, which calls for

  12. Rapid model building of beta-sheets in electron-density maps.

    Science.gov (United States)

    Terwilliger, Thomas C

    2010-03-01

    A method for rapidly building beta-sheets into electron-density maps is presented. beta-Strands are identified as tubes of high density adjacent to and nearly parallel to other tubes of density. The alignment and direction of each strand are identified from the pattern of high density corresponding to carbonyl and C(beta) atoms along the strand averaged over all repeats present in the strand. The beta-strands obtained are then assembled into a single atomic model of the beta-sheet regions. The method was tested on a set of 42 experimental electron-density maps at resolutions ranging from 1.5 to 3.8 A. The beta-sheet regions were nearly completely built in all but two cases, the exceptions being one structure at 2.5 A resolution in which a third of the residues in beta-sheets were built and a structure at 3.8 A in which under 10% were built. The overall average r.m.s.d. of main-chain atoms in the residues built using this method compared with refined models of the structures was 1.5 A.

  13. Electron cloud density measurements in accelerator beam-pipe using resonant microwave excitation

    Energy Technology Data Exchange (ETDEWEB)

    Sikora, John P., E-mail: jps13@cornell.edu [CLASSE, Cornell University, Ithaca, NY 14853 (United States); Carlson, Benjamin T. [Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Duggins, Danielle O. [Gordon College, Wenham, MA 01984 (United States); Hammond, Kenneth C. [Columbia University, New York, NY 10027 (United States); De Santis, Stefano [LBNL, Berkeley, CA 94720 (United States); Tencate, Alister J. [Idaho State University, Pocatello, ID 83209 (United States)

    2014-08-01

    An accelerator beam can generate low energy electrons in the beam-pipe, generally called electron cloud, that can produce instabilities in a positively charged beam. One method of measuring the electron cloud density is by coupling microwaves into and out of the beam-pipe and observing the response of the microwaves to the presence of the electron cloud. In the original technique, microwaves are transmitted through a section of beam-pipe and a change in EC density produces a change in the phase of the transmitted signal. This paper describes a variation on this technique in which the beam-pipe is resonantly excited with microwaves and the electron cloud density calculated from the change that it produces in the resonant frequency of the beam-pipe. The resonant technique has the advantage that measurements can be localized to sections of beam-pipe that are a meter or less in length with a greatly improved signal to noise ratio.

  14. Electron density diagnostics in the 10-100 A interval for a solar flare

    Science.gov (United States)

    Brown, W. A.; Bruner, M. E.; Acton, L. W.; Mason, H. E.

    1986-01-01

    Electron density measurements from spectral-line diagnostics are reported for a solar flare on July 13, 1982, 1627 UT. The spectrogram, covering the 10-95 A interval, contained usable lines of helium-like ions C V, N VI, O VII, and Ne IX which are formed over the temperature interval 0.7-3.5 x 10 to the 6th K. In addition, spectral-line ratios of Si IX, Fe XIV, and Ca XV were compared with new theoretical estimates of their electron density sensitivity to obtain additional electron density diagnostics. An electron density of 3 x 10 to the 10th/cu cm was obtained. The comparison of these results from helium-like and other ions gives confidence in the utility of these tools for solar coronal analysis and will lead to a fuller understanding of the phenomena observed in this flare.

  15. Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments.

    Science.gov (United States)

    Zhu, Tianyu; de Silva, Piotr; Van Voorhis, Troy

    2018-01-09

    Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, the majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method called self-attractive Hartree (SAH) decomposition to unravel pairs of electrons directly from the electron density, which unlike molecular orbitals is a well-defined observable that can be accessed experimentally. The key idea is to partition the density into a sum of one-electron fragments that simultaneously maximize the self-repulsion and maintain regular shapes. This leads to a set of rather unusual equations in which every electron experiences self-attractive Hartree potential in addition to an external potential common for all the electrons. The resulting symmetry breaking and localization are surprisingly consistent with chemical intuition. SAH decomposition is also shown to be effective in visualization of single/multiple bonds, lone pairs, and unusual bonds due to the smooth nature of fragment densities. Furthermore, we demonstrate that it can be used to identify specific chemical bonds in molecular complexes and provides a simple and accurate electrostatic model of hydrogen bonding.

  16. Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

    Science.gov (United States)

    Pernal, Katarzyna

    2018-01-01

    An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

  17. On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

    Science.gov (United States)

    Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

    2017-06-14

    The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

  18. Electronic structures of azafullerene C48N12

    International Nuclear Information System (INIS)

    Brena, Barbara; Luo Yi

    2003-01-01

    Two recently proposed low-energy azafullerene C 48 N 12 isomers have been theoretically characterized using x-ray spectroscopies. The x-ray photoelectron spectroscopy, the near-edge absorption fine structure, the x-ray emission spectroscopy, and the ultraviolet photoelectron spectroscopy for both isomers have been predicted at the gradient-corrected density functional theory level. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals. They have also provided a convincing way for identifying the isomer structures

  19. Electronic structure of binuclear acetylacetonates of boron difluoride

    Science.gov (United States)

    Tikhonov, Sergey A.; Svistunova, Irina V.; Samoilov, Ilya S.; Osmushko, Ivan S.; Borisenko, Aleksandr V.; Vovna, Vitaliy I.

    2018-05-01

    The electronic structure of boron difluoride acetylacetonate and its three derivatives was studied using photoelectron and absorption spectroscopy, as well as the density functional theory. In a series of binuclear acetylacetonate complexes containing bridge-moieties of sulfur and selenium atoms, it was found an appreciable mixing of the π3-orbital of the chelate cycle with atomic orbitals S 3p and Se 4p resulting in destabilization of the HOMO levels by 0.4-0.6 eV, in comparison with the monomer. The positively charged fragment C(CH3)-CX-C(CH3) causes the field effect, which leads to stabilization of the LUMO levels by 0.3-0.4 eV and C 1s-levels by 0.5-1.2 eV. An analysis of the research results on the electronic structure made it possible to determine the effect of substituents in the γ position on the absorption spectra, which is mainly determined by the electron density transfer from the chalcogen atoms to the chelate cycles. It is shown that the calculated energy intervals between electron levels correlate well with the structure of the photoelectron spectra of valence and core electrons.

  20. Analysis of Ti valence states in resistive switching regions of a rutile TiO2‑ x four-terminal memristive device

    Science.gov (United States)

    Yamaguchi, Kengo; Takeuchi, Shotaro; Tohei, Tetsuya; Ikarashi, Nobuyuki; Sakai, Akira

    2018-06-01

    We have performed Ti valence state analysis of our four-terminal rutile TiO2‑ x single-crystal memristors using scanning transmission electron microscopy–electron energy loss spectroscopy (STEM–EELS). Analysis of Ti-L2,3 edge EELS spectra revealed that the electrocolored region formed by the application of voltage includes a valence state reflecting highly reduced TiO2‑ x due to the accumulation of oxygen vacancies. Such a valence state mainly exists within ∼50 nm from the crystal surface and extends along specific crystal directions. These electrically reduced surface layers are considered to directly contribute to the resistive switching (RS) in the four-terminal device. The present results add new insights into the microscopic mechanisms of the RS phenomena and should contribute to further development and improvements of TiO2‑ x based memristive devices.

  1. Effects of density imbalance on the BCS-BEC crossover in semiconductor electron-hole bilayers

    International Nuclear Information System (INIS)

    Pieri, P.; Strinati, G. C.; Neilson, D.

    2007-01-01

    We study the occurrence of excitonic superfluidity in electron-hole bilayers at zero temperature. We not only identify the crossover in the phase diagram from the BCS limit of overlapping pairs to the BEC limit of nonoverlapping tightly bound pairs but also, by varying the electron and hole densities independently, we can analyze a number of phases that occur mainly in the crossover region. With different electron and hole effective masses, the phase diagram is asymmetric with respect to excess electron or hole densities. We propose, as the criterion for the onset of superfluidity, the jump of the electron and hole chemical potentials when their densities cross

  2. Valency and molecular structure

    CERN Document Server

    Cartmell, E

    1977-01-01

    Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

  3. Role of Density Gradient Driven Trapped Electron Modes in the H-Mode Inner Core with Electron Heating

    Science.gov (United States)

    Ernst, D.

    2015-11-01

    We present new experiments and nonlinear gyrokinetic simulations showing that density gradient driven TEM (DGTEM) turbulence dominates the inner core of H-Mode plasmas during strong electron heating. Thus α-heating may degrade inner core confinement in H-Mode plasmas with moderate density peaking. These DIII-D low torque quiescent H-mode experiments were designed to study DGTEM turbulence. Gyrokinetic simulations using GYRO (and GENE) closely match not only particle, energy, and momentum fluxes, but also density fluctuation spectra, with and without ECH. Adding 3.4 MW ECH doubles Te /Ti from 0.5 to 1.0, which halves the linear TEM critical density gradient, locally flattening the density profile. Density fluctuations from Doppler backscattering (DBS) intensify near ρ = 0.3 during ECH, displaying a band of coherent fluctuations with adjacent toroidal mode numbers. GYRO closely reproduces the DBS spectrum and its change in shape and intensity with ECH, identifying these as coherent TEMs. Prior to ECH, parallel flow shear lowers the effective nonlinear DGTEM critical density gradient 50%, but is negligible during ECH, when transport displays extreme stiffness in the density gradient. GS2 predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q0 >qmin > 1 . A related experiment in the same regime varied the electron temperature gradient in the outer half-radius (ρ ~ 0 . 65) using ECH, revealing spatially coherent 2D mode structures in the Te fluctuations measured by ECE imaging. Fourier analysis with modulated ECH finds a threshold in Te profile stiffness. Supported by the US DOE under DE-FC02-08ER54966 and DE-FC02-04ER54698.

  4. Valence band electronic structure and band alignment of LaAlO{sub 3}/SrTiO{sub 3}(111) heterointerfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gabel, J.; Scheiderer, P.; Zapf, M.; Schuetz, P.; Sing, M.; Claessen, R. [Physikalisches Institut and Roentgen Center for Complex Material Systems (RCCM), Universitaet Wuerzburg (Germany); Schlueter, C.; Lee, T.L. [Diamond Light Source, Didcot (United Kingdom)

    2015-07-01

    As in the famous LaAlO{sub 3}(LAO)/SrTiO{sub 3}(STO) (001) a two-dimensional electron system (2DES) also forms at the interface between LAO and STO in (111) orientation. A distinct feature of the (111) interface is its peculiar real space topology. Each bilayer represents a buckled honeycomb lattice similar to graphene which is known theoretically to host various topologically non-trivial states. Bilayer STO in proximity to the interface can be regarded as a three-orbital generalization of graphene with enhanced electron correlations making it a promising candidate for the realization of strongly correlated topological phases. We have investigated the electronic structure of the LAO/STO (111) heterostructure in relation to the oxygen vacancy concentration which we can control by synchrotron light irradiation and oxygen dosing. With hard X-ray photoemission we study the core levels, whereas resonant soft X-ray photoemission is used to probe the interfacial valence band (VB) states. Two VB features are found: a peak at the Fermi level associated with the 2DES and in-gap states at higher binding energies attributed to oxygen vacancies. By varying the oxygen vacancy contribution we can tune the emergence of the VB states and engineer the interfacial band alignment.

  5. [Emotional valence of words in schizophrenia].

    Science.gov (United States)

    Jalenques, I; Enjolras, J; Izaute, M

    2013-06-01

    Emotion recognition is a domain in which deficits have been reported in schizophrenia. A number of emotion classification studies have indicated that emotion processing deficits in schizophrenia are more pronounced for negative affects. Given the difficulty of developing material suitable for the study of these emotional deficits, it would be interesting to examine whether patients suffering from schizophrenia are responsive to positively and negatively charged emotion-related words that could be used within the context of remediation strategies. The emotional perception of words was examined in a clinical experiment involving schizophrenia patients. This emotional perception was expressed by the patients in terms of the valence associated with the words. In the present study, we investigated whether schizophrenia patients would assign the same negative and positive valences to words as healthy individuals. Twenty volunteer, clinically stable, outpatients from the Psychiatric Service of the University Hospital of Clermont-Ferrand were recruited. Diagnoses were based on DSM-IV criteria. Global psychiatric symptoms were assessed using the Positive and Negative Symptoms Scale (PANSS). The patients had to evaluate the emotional valence of a set of 300 words on a 5-point scale ranging from "very unpleasant" to "very pleasant". . The collected results were compared with those obtained by Bonin et al. (2003) [13] from 97 University students. Correlational analyses of the two studies revealed that the emotional valences were highly correlated, i.e. the schizophrenia patients estimated very similar emotional valences. More precisely, it was possible to examine three separate sets of 100 words each (positive words, neutral words and negative words). The positive words that were evaluated were the more positive words from the norms collected by Bonin et al. (2003) [13], and the negative words were the more negative examples taken from these norms. The neutral words

  6. On the bonding nature of electron states for the Fe-Mo double perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Carvajal, E.; Cruz-Irisson, M. [ESIME-Culhuacán, Instituto Politécnico Nacional, Av. Santa Ana 1000, C.P. 04430, México, D.F. (Mexico); Oviedo-Roa, R. [Programa de Investigación en Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, C.P. 07730, México, D.F. (Mexico); Navarro, O. [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, 04510, México, D.F. (Mexico)

    2014-05-15

    The electronic transport as well as the effect of an external magnetic field has been investigated on manganese-based materials, spinels and perovskites. Potential applications of double perovskites go from magnetic sensors to electrodes in solid-oxide fuel cells; besides the practical interests, it is known that small changes in composition modify radically the physical properties of double perovskites. We have studied the Sr{sub 2}FeMoO{sub 6} double perovskite compound (SFMO) using first-principles density functional theory. The calculations were done within the generalized gradient approximation (GGA) scheme with the Perdew-Burke-Ernzerhof (PBE) functional. We have made a detailed analysis of each electronic state and the charge density maps around the Fermi level. For the electronic properties of SFMO it was used a primitive cell, for which we found the characteristic half-metallic behavior density of states composed by e{sub g} and t{sub 2g} electrons from Fe and Mo atoms. Those peaks were tagged as bonding or antibonding around the Fermi level at both, valence and conduction bands.

  7. Compression of a mixed antiproton and electron non-neutral plasma to high densities

    Science.gov (United States)

    Aghion, Stefano; Amsler, Claude; Bonomi, Germano; Brusa, Roberto S.; Caccia, Massimo; Caravita, Ruggero; Castelli, Fabrizio; Cerchiari, Giovanni; Comparat, Daniel; Consolati, Giovanni; Demetrio, Andrea; Di Noto, Lea; Doser, Michael; Evans, Craig; Fanì, Mattia; Ferragut, Rafael; Fesel, Julian; Fontana, Andrea; Gerber, Sebastian; Giammarchi, Marco; Gligorova, Angela; Guatieri, Francesco; Haider, Stefan; Hinterberger, Alexander; Holmestad, Helga; Kellerbauer, Alban; Khalidova, Olga; Krasnický, Daniel; Lagomarsino, Vittorio; Lansonneur, Pierre; Lebrun, Patrice; Malbrunot, Chloé; Mariazzi, Sebastiano; Marton, Johann; Matveev, Victor; Mazzotta, Zeudi; Müller, Simon R.; Nebbia, Giancarlo; Nedelec, Patrick; Oberthaler, Markus; Pacifico, Nicola; Pagano, Davide; Penasa, Luca; Petracek, Vojtech; Prelz, Francesco; Prevedelli, Marco; Rienaecker, Benjamin; Robert, Jacques; Røhne, Ole M.; Rotondi, Alberto; Sandaker, Heidi; Santoro, Romualdo; Smestad, Lillian; Sorrentino, Fiodor; Testera, Gemma; Tietje, Ingmari C.; Widmann, Eberhard; Yzombard, Pauline; Zimmer, Christian; Zmeskal, Johann; Zurlo, Nicola; Antonello, Massimiliano

    2018-04-01

    We describe a multi-step "rotating wall" compression of a mixed cold antiproton-electron non-neutral plasma in a 4.46 T Penning-Malmberg trap developed in the context of the AEḡIS experiment at CERN. Such traps are routinely used for the preparation of cold antiprotons suitable for antihydrogen production. A tenfold antiproton radius compression has been achieved, with a minimum antiproton radius of only 0.17 mm. We describe the experimental conditions necessary to perform such a compression: minimizing the tails of the electron density distribution is paramount to ensure that the antiproton density distribution follows that of the electrons. Such electron density tails are remnants of rotating wall compression and in many cases can remain unnoticed. We observe that the compression dynamics for a pure electron plasma behaves the same way as that of a mixed antiproton and electron plasma. Thanks to this optimized compression method and the high single shot antiproton catching efficiency, we observe for the first time cold and dense non-neutral antiproton plasmas with particle densities n ≥ 1013 m-3, which pave the way for an efficient pulsed antihydrogen production in AEḡIS.

  8. Localized description of valence fluctuations

    International Nuclear Information System (INIS)

    Alascio, B.; Allub, R.; Aligia, A.

    1979-07-01

    The authors set up a model for intermediate valence equivalent to the ''atomic'' limit of the Anderson Hamiltonian. Detailed analysis of this model shows that most of the essential characteristics of valence fluctuators are already present in this crudely simplified Hamiltonian. The spin-spin and the 4f charge-charge correlation functions are studied and it is shown that it is possible to define a spin fluctuation frequency ωsub(s.f.) and a charge fluctuation frequency ωsub(ch.f.).ωsub(s.f.) and ωsub(ch.f.) can differ considerably for some values of the parameters of the model. The magnetic susceptibility and the specific heat are calculated as functions of temperature and it is shown how the results simulate the behaviour found in valence fluctuators. (author)

  9. Interplanetary Type III Bursts and Electron Density Fluctuations in the Solar Wind

    Science.gov (United States)

    Krupar, V.; Maksimovic, M.; Kontar, E. P.; Zaslavsky, A.; Santolik, O.; Soucek, J.; Kruparova, O.; Eastwood, J. P.; Szabo, A.

    2018-04-01

    Type III bursts are generated by fast electron beams originated from magnetic reconnection sites of solar flares. As propagation of radio waves in the interplanetary medium is strongly affected by random electron density fluctuations, type III bursts provide us with a unique diagnostic tool for solar wind remote plasma measurements. Here, we performed a statistical survey of 152 simple and isolated type III bursts observed by the twin-spacecraft Solar TErrestrial RElations Observatory mission. We investigated their time–frequency profiles in order to retrieve decay times as a function of frequency. Next, we performed Monte Carlo simulations to study the role of scattering due to random electron density fluctuations on time–frequency profiles of radio emissions generated in the interplanetary medium. For simplification, we assumed the presence of isotropic electron density fluctuations described by a power law with the Kolmogorov spectral index. Decay times obtained from observations and simulations were compared. We found that the characteristic exponential decay profile of type III bursts can be explained by the scattering of the fundamental component between the source and the observer despite restrictive assumptions included in the Monte Carlo simulation algorithm. Our results suggest that relative electron density fluctuations /{n}{{e}} in the solar wind are 0.06–0.07 over wide range of heliospheric distances.

  10. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni

    2017-06-12

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  11. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank

    2017-01-01

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  12. Density response to central electron heating: theoretical investigations and experimental observations in ASDEX Upgrade

    Science.gov (United States)

    Angioni, C.; Peeters, A. G.; Garbet, X.; Manini, A.; Ryter, F.; ASDEX Upgrade Team

    2004-08-01

    Theory of ion temperature gradient (ITG) and trapped electron modes (TEMs) is applied to the study of particle transport in experimental conditions with central electron heating. It is shown that in the unstable domain of TEMs, the electron thermodiffusive flux is directed outwards. By means of such a flux, a mechanism is identified likely to account for density flattening with central electron heating. Theoretical predictions are compared with experimental observations in ASDEX Upgrade. A parameter domain (including L- and H-mode plasmas) is identified, in which flattening with central electron heating is observed in the experiments. In general, this domain turns out to be the same domain in which the dominant plasma instability is a TEM. On the contrary, the dominant instability is an ITG in plasmas whose density profile is not affected significantly by central electron heating. The flattening predicted by quasi-linear theory for low density L-mode plasmas is too small compared to the experimental observations. At very high density, even when the dominant instability is an ITG, electron heating can provide density flattening, via the coupling with the ion heat channel. In these conditions the anomalous diffusivity increases in response to the increased ion heat flux, while the large collisionality makes the anomalous pinch small and the Ware pinch important.

  13. Bayesian electron density inference from JET lithium beam emission spectra using Gaussian processes

    Science.gov (United States)

    Kwak, Sehyun; Svensson, J.; Brix, M.; Ghim, Y.-C.; Contributors, JET

    2017-03-01

    A Bayesian model to infer edge electron density profiles is developed for the JET lithium beam emission spectroscopy (Li-BES) system, measuring Li I (2p-2s) line radiation using 26 channels with  ∼1 cm spatial resolution and 10∼ 20 ms temporal resolution. The density profile is modelled using a Gaussian process prior, and the uncertainty of the density profile is calculated by a Markov Chain Monte Carlo (MCMC) scheme. From the spectra measured by the transmission grating spectrometer, the Li I line intensities are extracted, and modelled as a function of the plasma density by a multi-state model which describes the relevant processes between neutral lithium beam atoms and plasma particles. The spectral model fully takes into account interference filter and instrument effects, that are separately estimated, again using Gaussian processes. The line intensities are inferred based on a spectral model consistent with the measured spectra within their uncertainties, which includes photon statistics and electronic noise. Our newly developed method to infer JET edge electron density profiles has the following advantages in comparison to the conventional method: (i) providing full posterior distributions of edge density profiles, including their associated uncertainties, (ii) the available radial range for density profiles is increased to the full observation range (∼26 cm), (iii) an assumption of monotonic electron density profile is not necessary, (iv) the absolute calibration factor of the diagnostic system is automatically estimated overcoming the limitation of the conventional technique and allowing us to infer the electron density profiles for all pulses without preprocessing the data or an additional boundary condition, and (v) since the full spectrum is modelled, the procedure of modulating the beam to measure the background signal is only necessary for the case of overlapping of the Li I line with impurity lines.

  14. Stability and electronic properties of SiC nanowire adsorbed on MoS{sub 2} monolayer

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Munish, E-mail: munishsharmahpu@live.com; Pooja,; Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University, Shimla, H. P., 171005 (India); Kumar, Ashok [Department of Physics, Panjab University, Chandigarh, 160014 (India)

    2015-06-24

    Structural stability and electronic properties of silicon carbide (SiC) nano-wire on MoS{sub 2} monolayer are investigated within the framework of density functional theory (DFT). The preferred binding site for the SiC nano-wire is predicted to be hollow site of monolayer. In the electronic band structure the states in valence band near Fermi level are mainly due to nano-wire leading to reduction of band gap relative to monolayer. These results provide a platform for their applications in optoelectronic devices.

  15. Acceleration of high charge density electron beams in the SLAC linac

    International Nuclear Information System (INIS)

    Sheppard, J.C.; Clendenin, J.E.; Jobe, R.K.; Lueth, V.G.; Millich, A.; Ross, M.C.; Seeman, J.T.; Stiening, R.F.

    1984-01-01

    The SLAC Linear Collider (SLC) will require both electron and positron beams of very high charge density and low emittance to be accelerated to about 50 GeV in the SLAC 3-km linac. The linac is in the process of being improved to meet this requirement. The program to accelerate an electron beam of high charge density through the first third of the SLC linac is described and the experimental results are discussed. 7 references, 5 figures

  16. Experimental electron density profiles of the mid-latitude lower ionosphere and winter anomaly

    International Nuclear Information System (INIS)

    Rapoport, Z.Ts.; Sinel'nikov, V.M.

    1996-01-01

    Summarized measurements of high-latitude electron density profiles of N e lower ionosphere, obtained at M100B meteorological rockets by precision method of coherent frequencies during 1979-1990 at the Volgograd test site (φ = 48 deg 41' N; λ = 44 deg 21 E), are presented. The profiles obtained represent average values of electron density at various altitudes of lower ionosphere (h = 70-100 km) during night and day time hours in winter and non winter periods. Increased electron density values during daytime hours in winter are related to winter anomaly phenomenon. 36 refs.; 1 fig

  17. Force-balance and differential equation for the ground-state electron density in atoms and molecules

    International Nuclear Information System (INIS)

    Amovilli, C.; March, N.H.; Gal, T.; Nagy, A.

    2000-01-01

    Holas and March (1995) established a force-balance equation from the many-electron Schroedinger equation. Here, the authors propose this as a basis for the construction of a (usually approximate) differential equation for the ground-state electron density. By way of example they present the simple case of two-electron systems with different external potentials but with weak electron-electron Coulomb repulsion λe 2 /r 12 . In this case first-order Rayleigh-Schroedinger (RS) perturbation theory of the ground-state wave function is known to lead to a compact expression for the first-order density matrix γ(r,rprime) in terms of its diagonal density ρ(r) and the density corresponding to λ = 0. This result allows the force-balance equation to be written as a third-order linear, differential homogeneous equation for the ground-state electron density ρ(r). The example of the two-electron Hookean atom is treated: For this case one can also transcend the first-order RS perturbation theory and get exact results for discrete choices of force constants (external potential)

  18. Two-Dimensional Electron Density Measurement of Positive Streamer Discharge in Atmospheric-Pressure Air

    Science.gov (United States)

    Inada, Yuki; Ono, Ryo; Kumada, Akiko; Hidaka, Kunihiko; Maeyama, Mitsuaki

    2016-09-01

    The electron density of streamer discharges propagating in atmospheric-pressure air is crucially important for systematic understanding of the production mechanisms of reactive species utilized in wide ranging applications such as medical treatment, plasma-assisted ignition and combustion, ozone production and environmental pollutant processing. However, electron density measurement during the propagation of the atmospheric-pressure streamers is extremely difficult by using the conventional localized type measurement systems due to the streamer initiation jitters and the irreproducibility in the discharge paths. In order to overcome the difficulties, single-shot two-dimensional electron density measurement was conducted by using a Shack-Hartmann type laser wavefront sensor. The Shack-Hartmann sensor with a temporal resolution of 2 ns was applied to pulsed positive streamer discharges generated in an air gap between pin-to-plate electrodes. The electron density a few ns after the streamer initiation was 7*1021m-3 and uniformly distributed along the streamer channel. The electron density and its distribution profile were compared with a previous study simulating similar streamers, demonstrating good agreement. This work was supported in part by JKA and its promotion funds from KEIRIN RACE. The authors like to thank Mr. Kazuaki Ogura and Mr. Kaiho Aono of The University of Tokyo for their support during this work.

  19. Comparative study of the electron density profiles in the compact torus plasma merging experiments

    International Nuclear Information System (INIS)

    Hayashiya, Hitoshi; Asaka, Takeo; Katsurai, Makoto

    2003-01-01

    Following two previous papers on the comparative studies of the electron density distributions for a single compact torus (CT) and a spherical tokamak (ST), and for the a single ST and a merged ST, a comparative study on the dynamics of the electron density profile and after the CT and ST plasma merging process was performed. The sharpness of the peak in the electron density profile around the mid-plane just after the merging of CT with a low safety factor (q value) such as RFP or spheromak is found to be related to the speed of the magnetic axis during the plasma merging process. It is also found that the electron density gradient near the plasma edge in a high q ST is larger than that of a low q CT. High q ST is found to be provided with the magnetic structure which is able to sustain a large thermal pressure by a strong j x B force. Despite these differences in the electron density profile between CT and ST during merging, the confinement characteristics evaluated from the number of electrons confined within the magnetic separatrix after the completion of the merging is almost similar between in the merging CT and in the merging ST. For all configurations, the electron density profiles after the completion of the merging are analogous to those of the corresponding single configuration produced without the merging process. (author)

  20. 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: kawakita@rc.kyushu-u.ac.jp; 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)

    2005-08-15

    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.

  1. Investigation of bulk electron densities for dose calculations on cone-beam CT images

    International Nuclear Information System (INIS)

    Lambert, J.; Parker, J.; Gupta, S.; Hatton, J.; Tang, C.; Capp, A.; Denham, J.W.; Wright, P.

    2010-01-01

    Full text: If cone-beam CT images are to be used for dose calculations, then the images must be able to provide accurate electron density information. Twelve patients underwent twice weekly cone-beam CT scans in addition to the planning CT scan. A standardised 5-field treatment plan was applied to 169 of the CBCT images. Doses were calculated using the original electron density values in the CBCT and with bulk electron densities applied. Bone was assigned a density of 288 HU, and all other tissue was assigned to be water equivalent (0 HU). The doses were compared to the dose calculated on the original planning CT image. Using the original HU values in the cone-beam images, the average dose del i vered by the plans from all 12 patients was I. I % lower than the intended 200 cOy delivered on the original CT plans (standard devia tion 0.7%, maximum difference -2.93%). When bulk electron densities were applied to the cone-beam images, the average dose was 0.3% lower than the original CT plans (standard deviation 0.8%, maximum difference -2.22%). Compared to using the original HU values, applying bulk electron densities to the CBCT images improved the dose calculations by almost I %. Some variation due to natural changes in anatomy should be expected. The application of bulk elec tron densities to cone beam CT images has the potential to improve the accuracy of dose calculations due to inaccurate H U values. Acknowledgements This work was partially funded by Cancer Council NSW Grant Number RG 07-06.

  2. Scanning tunnelling microscope imaging of nanoscale electron density gradients on the surface of GaAs

    International Nuclear Information System (INIS)

    Hamilton, B; Jacobs, J; Missous, M

    2003-01-01

    This paper is concerned with the scanning tunnelling microscope tunnelling conditions needed to produce constant current images dominated either by surface topology or by electronic effects. A model experimental structure was produced by cleaving a GaAs multiδ-doped layer in UHV and so projecting a spatially varying electron gas density onto the (110) surface. This cross sectional electron density varies on a nanometre scale in the [100] growth direction. The electronic structure and tunnelling properties of this system were modelled, and the tunnelling conditions favouring sensitivity to the surface electron gas density determined

  3. Dipole-bound states as doorways in (dissociative) electron attachment

    International Nuclear Information System (INIS)

    Sommerfeld, Thomas

    2005-01-01

    This communication starts with a comparison of dissociative recombination and dissociative attachment placing emphasis on the role of resonances as reactive intermediates. The main focus is then the mechanism of electron attachment to polar molecules at very low energies (100 meV). The scheme considered consists of two steps: First, an electron is captured in a diffuse dipole-bound state depositing its energy in the vibrational degrees of freedom, in other words, a vibrational Feshbach resonance is formed. Then, owing to the coupling with a valence state, the electron is transferred into a compact valence orbital, and depending on the electron affinities of the valence state and possible dissociation products, as well as on the details of the intramolecular redistribution of vibrational energy, long-lived anions can be generated or dissociation reactions can be initiated. The key property in this context is the electronic coupling strength between the diffuse dipole-bound and the compact valence states. We describe how the coupling strength can be extracted from ab initio data, and present results for Nitromethane, Uracil and Cyanoacetylene

  4. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  5. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2016-05-21

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  6. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    International Nuclear Information System (INIS)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.

    2016-01-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  7. Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

    Science.gov (United States)

    Putz, Mihai V

    2009-11-10

    The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

  8. Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2009-11-01

    Full Text Available The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving many-electronic systems.

  9. THE ELECTRON DENSITY IN EXPLOSIVE TRANSITION REGION EVENTS OBSERVED BY IRIS

    Energy Technology Data Exchange (ETDEWEB)

    Doschek, G. A.; Warren, H. P. [Space Science Division, Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, DC 20375 (United States); Young, P. R. [College of Science, George Mason University, 4400 University Drive, Fairfax, VA 22030 (United States)

    2016-11-20

    We discuss the intensity ratio of the O iv line at 1401.16 Å to the Si iv line at 1402.77 Å in Interface Region Imaging Spectrograph ( IRIS ) spectra. This intensity ratio is important if it can be used to measure high electron densities that cannot be measured using line intensity ratios of two different O iv lines from the multiplet within the IRIS wavelength range. Our discussion is in terms of considerably earlier observations made from the Skylab manned space station and other spectrometers on orbiting spacecraft. The earlier data on the O iv and Si iv ratio and other intersystem line ratios not available to IRIS are complementary to IRIS data. In this paper, we adopt a simple interpretation based on electron density. We adopt a set of assumptions and calculate the electron density as a function of velocity in the Si iv line profiles of two explosive events. At zero velocity the densities are about 2–3 × 10{sup 11} cm{sup -3}, and near 200 km s{sup -1} outflow speed the densities are about 10{sup 12} cm{sup -3}. The densities increase with outflow speed up to about 150 km s{sup -1} after which they level off. Because of the difference in the temperature of formation of the two lines and other possible effects such as non-ionization equilibrium, these density measurements do not have the precision that would be available if there were some additional lines near the formation temperature of O iv.

  10. Influence of molybdenum impurity on the electronic properties of refractory phases

    International Nuclear Information System (INIS)

    Ivanovskij, A.L.

    1992-01-01

    Results of calculations of electronic structure modification of refractory phases - TiC, TiN - during dissolution in their volume of molybdenum as the element, dominating in the processes of formation of ring transition area (K-phase) are presented. It is shown that reconstruction of local state density (LSD) of Mo in the system Ni:Mo reflects the effects of impurity state and nickel valency area hybridization. LSD of Mo in MoC, MoN acquires quite a new form

  11. Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yan, E-mail: yanzhang@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Hao, Huilian, E-mail: huilian.hao@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Wang, Linlin, E-mail: wlinlin@mail.ustc.edu.cn [College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China)

    2016-12-30

    Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k{sup 0}) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k{sup 0} values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k{sup 0} valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

  12. Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

    International Nuclear Information System (INIS)

    Zhang, Yan; Hao, Huilian; Wang, Linlin

    2016-01-01

    Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k"0) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k"0 values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k"0 valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

  13. Valence control of cobalt oxide thin films by annealing atmosphere

    International Nuclear Information System (INIS)

    Wang Shijing; Zhang Boping; Zhao Cuihua; Li Songjie; Zhang Meixia; Yan Liping

    2011-01-01

    The cobalt oxide (CoO and Co 3 O 4 ) thin films were successfully prepared using a spin-coating technique by a chemical solution method with CH 3 OCH 2 CH 2 OH and Co(NO 3 ) 2 .6H 2 O as starting materials. The grayish cobalt oxide films had uniform crystalline grains with less than 50 nm in diameter. The phase structure is able to tailor by controlling the annealing atmosphere and temperature, in which Co 3 O 4 thin film was obtained by annealing in air at 300-600, and N 2 at 300, and transferred to CoO thin film by raising annealing temperature in N 2 . The fitted X-ray photoelectron spectroscopy (XPS) spectra of the Co2p electrons are distinguishable from different valence states of cobalt oxide especially for their satellite structure. The valence control of cobalt oxide thin films by annealing atmosphere contributes to the tailored optical absorption property.

  14. Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method

    International Nuclear Information System (INIS)

    Audzijonis, A.; Gaigalas, G.; Zigas, L.; Pauliukas, A.; Zaltauskas, R.; Kvedaravicius, A.; Cerskus, A.

    2008-01-01

    The energy levels of valence bands (VB) of the BiSBr and BiSeBr crystals have been calculated for investigation of the photoelectron emission spectra of BiSBr, BiSeBr and BiSI crystals. The molecular model of this crystal has been used for the calculation of VB by the Density Functional Theory (DFT) method. The molecular cluster, consisting of 20 molecules of BiSBr, BiSeBr, has been used for calculations of averaged total density of states, including atom vibrations. The spectra of the averaged total density of states from VB of BiSBr and BiSeBr clusters have been compared with the experimental photoelectron emission spectra from VB of BiSI crystals. The results clarify that the atomic vibrations in A 5 B 6 C 7 type crystals with chain structure create a smoother appearance of the averaged total density of state spectrum and the experimental X-ray photoemission spectra (XPS)

  15. Electron density measurement of non-equilibrium atmospheric pressure plasma using dispersion interferometer

    Science.gov (United States)

    Yoshimura, Shinji; Kasahara, Hiroshi; Akiyama, Tsuyoshi

    2017-10-01

    Medical applications of non-equilibrium atmospheric plasmas have recently been attracting a great deal of attention, where many types of plasma sources have been developed to meet the purposes. For example, plasma-activated medium (PAM), which is now being studied for cancer treatment, has been produced by irradiating non-equilibrium atmospheric pressure plasma with ultrahigh electron density to a culture medium. Meanwhile, in order to measure electron density in magnetic confinement plasmas, a CO2 laser dispersion interferometer has been developed and installed on the Large Helical Device (LHD) at the National Institute for Fusion Science, Japan. The dispersion interferometer has advantages that the measurement is insensitive to mechanical vibrations and changes in neutral gas density. Taking advantage of these properties, we applied the dispersion interferometer to electron density diagnostics of atmospheric pressure plasmas produced by the NU-Global HUMAP-WSAP-50 device, which is used for producing PAM. This study was supported by the Grant of Joint Research by the National Institutes of Natural Sciences (NINS).

  16. A theoretical-electron-density databank using a model of real and virtual spherical atoms.

    Science.gov (United States)

    Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

    2017-08-01

    A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

  17. NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

    International Nuclear Information System (INIS)

    Reshak, A.H.; Khan, Saleem Ayaz; Kamarudin, H.; Bila, Jiri

    2014-01-01

    Highlights: • Chicken wire like semiconductor NaAuS was investigated. • Good agreement with experimental data was found. • Electronic charge density of chicken wire like semiconductor NaAuS was obtained. • The calculated uniaxial anisotropy is −0.0005, indicating the strong anisotropy. -- Abstract: The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation, Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au–Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is −0.0005, indicating the strong anisotropy of the dielectric function in the NaAuS a chicken-wire-like semiconductor

  18. NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Khan, Saleem Ayaz, E-mail: sayaz_usb@yahoo.com [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Kamarudin, H. [Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Bila, Jiri [Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, 166 07 Prague 6 (Czech Republic)

    2014-01-05

    Highlights: • Chicken wire like semiconductor NaAuS was investigated. • Good agreement with experimental data was found. • Electronic charge density of chicken wire like semiconductor NaAuS was obtained. • The calculated uniaxial anisotropy is −0.0005, indicating the strong anisotropy. -- Abstract: The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation, Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au–Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is −0.0005, indicating the strong anisotropy of the dielectric function in the NaAuS a chicken-wire-like semiconductor.

  19. Stability of Sarma phases in density imbalanced electron-hole bilayer systems

    International Nuclear Information System (INIS)

    Subasi, A. L.; Tanatar, B.; Pieri, P.; Senatore, G.

    2010-01-01

    We study excitonic condensation in an electron-hole bilayer system with unequal layer densities at zero temperature. Using mean-field theory we solve the Bardeen-Cooper-Schrieffer (BCS) gap equations numerically and investigate the effects of intralayer interactions. The electron-hole system evolves from BCS in the weak coupling limit to Bose-Einstein condensation (BEC) in the strong coupling limit. We analyze the stability of the Sarma phase with k,-k pairing by calculating the superfluid mass density and also by checking the compressibility matrix. We find that with bare Coulomb interactions the superfluid density is always positive in the Sarma phase, due to a peculiar momentum structure of the gap function originating from the singular behavior of the Coulomb potential at zero momentum and the presence of a sharp Fermi surface. Introducing a simple model for screening, we find that the superfluid density becomes negative in some regions of the phase diagram, corresponding to an instability toward a Fulde-Ferrel-Larkin-Ovchinnikov-type superfluid phase. Thus, intralayer interaction and screening together can lead to a rich phase diagram in the BCS-BEC crossover regime in electron-hole bilayer systems.

  20. Retrieval of Electron Density Profile for KOMPSAT-5 GPS Radio Occultation

    Directory of Open Access Journals (Sweden)

    Woo-Kyoung Lee

    2007-12-01

    Full Text Available The AOPOD (Atmosphere Occultation and Precision Orbit Determination system, the secondary payload of KOMPSAT (KOrea Multi-Purpose SATellite-5 scheduled to be launched in 2010, shall provide GPS radio occultation data. In this paper, we simulated the GPS radio occultation characteristic of KOMPSAT-5 and retrieved electron density profiles using KROPS (KASI Radio Occultation Processing Software. The electron density retrieved from CHAMP (CHAllenging Minisatellite Payload GPS radio occultation data on June 20, 2004 was compared with IRI (International Reference Ionosphere - 2001, PLP (Planar Langmuir Probe, and ionosonde measurements. When the result was compared with ionosonde measurements, the discrepancies were 5 km on the F_2 peak height (hmF_2 and 3×10^{10} el/m^3 on the electron density of the F_2 peak height (NmF_2. By comparing with the Langmuir Probe measurements of CHAMP satellite (PLP, both agrees with 1.6×10^{11} el/m^3 at the height of 365.6 km.

  1. Positive valence music restores executive control over sustained attention.

    Science.gov (United States)

    Baldwin, Carryl L; Lewis, Bridget A

    2017-01-01

    Music sometimes improves performance in sustained attention tasks. But the type of music employed in previous investigations has varied considerably, which can account for equivocal results. Progress has been hampered by lack of a systematic database of music varying in key characteristics like tempo and valence. The aims of this study were to establish a database of popular music varying along the dimensions of tempo and valence and to examine the impact of music varying along these dimensions on restoring attentional resources following performance of a sustained attention to response task (SART) vigil. Sixty-nine participants rated popular musical selections that varied in valence and tempo to establish a database of four musical types: fast tempo positive valence, fast tempo negative valence, slow tempo positive valence, and slow tempo negative valence. A second group of 89 participants performed two blocks of the SART task interspersed with either no break or a rest break consisting of 1 of the 4 types of music or silence. Presenting positive valence music (particularly of slow tempo) during an intermission between two successive blocks of the SART significantly decreased miss rates relative to negative valence music or silence. Results support an attentional restoration theory of the impact of music on sustained attention, rather than arousal theory and demonstrate a means of restoring sustained attention. Further, the results establish the validity of a music database that will facilitate further investigations of the impact of music on performance.

  2. Variations of the ionospheric electron density during the Bhuj seismic event

    Directory of Open Access Journals (Sweden)

    A. Trigunait

    2004-12-01

    Full Text Available Ionospheric perturbations by natural geophysical activity, such as volcanic eruptions and earthquakes, have been studied since the great Alaskan earthquake in 1964. Measurements made from the ground show a variation of the critical frequency of the ionosphere layers before and after the shock. In this paper, we present an experimental investigation of the electron density variations around the time of the Bhuj earthquake in Gujarat, India. Several experiments have been used to survey the ionosphere. Measurements of fluctuations in the integrated electron density or TEC (Total Electron Content between three satellites (TOPEX-POSEIDON, SPOT2, SPOT4 and the ground have been done using the DORIS beacons. TEC has been also evaluated from a ground-based station using GPS satellites, and finally, ionospheric data from a classical ionospheric sounder located close to the earthquake epicenter are utilized. Anomalous electron density variations are detected both in day and night times before the quake. The generation mechanism of these perturbations is explained by a modification of the electric field in the global electric circuit induced during the earthquake preparation. Key words. Ionosphere (ionospheric disturbances – Radio Science (ionospheric physics – History of geophysics (seismology

  3. Assembling phosphorene flexagons for 2D electron-density-guided nanopatterning and nanofabrication.

    Science.gov (United States)

    Kang, Kisung; Jang, Woosun; Soon, Aloysius

    2017-07-27

    To build upon the rich structural diversity in the ever-increasing polymorphic phases of two-dimensional phosphorene, we propose different assembly methods (namely, the "bottom-up" and "top-down" approaches) that involve four commonly reported parent phases (i.e. the α-, β-, γ-, and δ-phosphorene) in combination with the lately reported remarkably low-energy one-dimensional defects in α-phosphorene. In doing so, we generate various periodically repeated phosphorene patterns in these so-called phosphorene flexagons and present their local electron density (via simulated scanning tunneling microscopy (STM) images). These interesting electron density patterns seen in the flexagons (mimicking symmetry patterns that one may typically see in a kaleidoscope) may assist as potential 2D templates where electron-density-guided nanopatterning and nanofabrication in complex organized nanoarchitectures are important.

  4. Reduction of electron density in a plasma by injection of liquids

    Science.gov (United States)

    Sodha, M. S.; Evans, J. S.

    1974-01-01

    In this paper, the authors have investigated the physics of various processes relevant to the reduction of electron density in a plasma by addition of water droplets; two processes have in particular been analyzed in some detail, viz, the electron attachment to charged dielectric droplets and the emission of negative ions by vaporization from these droplets. The results of these analyses have been applied to a study of the kinetics of reduction of electron density and charging of droplets in an initially overionized plasma, after addition of water droplets. A number of simplifying assumptions including uniform size and charge on droplets and negligible change in the radius of the droplet due to evaporation have been made.

  5. Moessbauer spectroscopic study on valence-detrapping and trapping of mixed-valence trinuclear iron (III, III, II) fluorine-substitute benzoate complexes

    International Nuclear Information System (INIS)

    Sakai, Y.; Onaka, S.; Ogiso, R.; Takayama, T.; Takahashi, M.; Nakamoto, T.

    2012-01-01

    Four mixed-valence trinuclear iron(III, III, II) fluorine-substituted benzoate complexes were synthesized; Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 ·CH 2 Cl 2 (1), Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 (2), Fe 3 O(2H-C 6 F 4 COO) 6 (C 5 H 5 N) 3 (3), and Fe 3 O(4H-C 6 F 4 COO) 6 (C 5 H 5 N) 3 (4). By means of 57 Fe-Moessbauer spectroscopy, valence-detrapping and trapping phenomena have been investigated for the four mixed-valence complexes. The valence state of three iron ions is trapped at lower temperatures while it is fully detrapped at higher temperatures for 1. Valence detrapping is not observed for 2, 3, and 4 even at room temperature, although Moessbauer spectra for 3 and 4 show a complicated temperature dependence. (author)

  6. Electronic structure and thermoelectric properties of bismuth telluride and bismuth selenide

    CERN Document Server

    Mishra, S K; Jepsen, O

    1997-01-01

    The electronic structures of the two thermoelectric materials Bi sub 2 Te sub 3 and Bi sub 2 Se sub 3 are studied using density-functional theory with the spin - orbit interaction included. The electron states in the gap region and the chemical bonding can be described in terms of pp sigma interaction between the atomic p orbitals within the 'quintuple' layer. For Bi sub 2 Se sub 3 , we find both the valence-band maximum as well as the conduction-band minimum, each with a nearly isotropic effective mass, to occur at the zone centre in agreement with experimental results. For Bi sub 2 Te sub 3 , we find that the six valleys for the valence-band maximum are located in the mirror planes of the Brillouin zone and they have a highly anisotropic effective mass, leading to an agreement between the de Haas-van Alphen data for the p-doped samples and the calculated Fermi surface. The calculated conduction band, however, has only two minima, instead of the six minima indicated from earlier experiments. The calculated S...

  7. Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum

    Science.gov (United States)

    Ando, Koji

    2018-03-01

    A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse. The characteristic features of the spectrum, a plateau up to 50 harmonic-order and a cutoff, agreed well with those from the previous time-dependent complete active-space self-consistent-field calculation [T. Sato and K. L. Ishikawa, Phys. Rev. A 91, 023417 (2015)]. In contrast to the conventional molecular orbital picture in which the Li 2s and H 1s atomic orbitals are strongly mixed, the present calculation indicates that an incoherent sum of responses of single electrons reproduces the HHG spectrum, in which the contribution from the H 1s electron dominates the plateau and cutoff, whereas the Li 2s electron contributes to the lower frequency response. The results are comprehensive in terms of the shapes of single-electron potential energy curves constructed from the localized EWP model.

  8. Critical density for Landau damping in a two-electron-component plasma

    Energy Technology Data Exchange (ETDEWEB)

    Rupp, Constantin F.; López, Rodrigo A.; Araneda, Jaime A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile)

    2015-10-15

    The asymptotic evolution of an initial perturbation in a collisionless two-electron-component plasma with different temperatures is studied numerically. The transition between linear and nonlinear damping regimes is determined by slowly varying the density of the secondary electron-component using high-resolution Vlasov-Poisson simulations. It is shown that, for fixed amplitude perturbations, this transition behaves as a critical phenomenon with time scales and field amplitudes exhibiting power-law dependencies on the threshold density, similar to the critical amplitude behavior in a single-component plasma.

  9. Monte Carlo modeling of electron density in hypersonic rarefied gas flows

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Jin; Zhang, Yuhuai; Jiang, Jianzheng [State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-12-09

    The electron density distribution around a vehicle employed in the RAM-C II flight test is calculated with the DSMC method. To resolve the mole fraction of electrons which is several orders lower than those of the primary species in the free stream, an algorithm named as trace species separation (TSS) is utilized. The TSS algorithm solves the primary and trace species separately, which is similar to the DSMC overlay techniques; however it generates new simulated molecules of trace species, such as ions and electrons in each cell, basing on the ionization and recombination rates directly, which differs from the DSMC overlay techniques based on probabilistic models. The electron density distributions computed by TSS agree well with the flight data measured in the RAM-C II test along a decent trajectory at three altitudes 81km, 76km, and 71km.

  10. Current density monitor for intense relativistic electron beams

    International Nuclear Information System (INIS)

    Fiorito, R.B.; Raleigh, M.; Seltzer, S.M.

    1986-01-01

    We describe a new type of electric probe which is capable of measuring the time-resolved current density profile of a stable, reproducible, high-energy (>4-MeV) high-current (>1-kA) electron beam. The sensing element of this probe is an open-ended but capped-off 50-Ω coaxial line constructed of graphite. The graphite sensor is 4.3 mm in diameter, 6 cm long, and is range thin to the primary beam electrons. The probe produces a signal proportional to the intercepted beam current. When the sensor is scanned radially through the beam during repeated pulses, a curve of signal versus depth of insertion is produced from which the radial current density profile can be determined. Measurements are presented of the profile of the electron beam from the Experimental Test Accelerator (4.5 MeV, 10 kA) at Lawrence Livermore National Laboratory. Good agreement is shown between measurements made with this probe and the beam radius as predicted by transport codes. The advantage of the electric probe lies in its ruggedness, simplicity, inherent fast rise time, and low cost. In contrast to other systems it requires no radiation shielding, water cooling, or auxiliary support equipment to operate in an intense beam environment

  11. On extending Kohn-Sham density functionals to systems with fractional number of electrons.

    Science.gov (United States)

    Li, Chen; Lu, Jianfeng; Yang, Weitao

    2017-06-07

    We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

  12. Visible light photoreactivity from hybridization states between carbon nitride bandgap states and valence states in Nb and Ti oxides

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hosik, E-mail: hosiklee@gmail.com [School of Mechanical and Advanced Materials Engineering, Ulsan National Institute of Science and Technology (UNIST), Unist-gil 100 Eonyang-eup, Ulsan 689-798 (Korea, Republic of); Ohno, Takahisa, E-mail: OHNO.Takahisa@nims.go.jp [Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute for Material Science, 1-2-1 Sengen, Tsukuba (Japan); Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0047 (Japan)

    2013-03-29

    Highlights: ► Origin of bandgap reduction for visible photoreactivity is suggested. ► Carbon nitride adsorption in interlayer space can induce the bandgap reduction. ► The electronic structures are studied by density functional theory calculations. - Abstract: For better efficiency as photocatalysts, N-doping for visible light reactivity has been intensively studied in Lamellar niobic and titanic solid acids (HNb{sub 3}O{sub 8}, H{sub 2}Ti{sub 4}O{sub 9}), and its microscopic structures have been debated in this decade. We calculate the layered solid acids’ structures and bandgaps. Bandgap reduction by carbon nitride adsorption in interlayer space is observed computationally. It originates from localized nitrogen states which form delocalized top-valence states by hybridizing with the host oxygen states and can contribute to photo-current.

  13. Influence of carrier density on the electronic cooling channels of bilayer graphene

    Science.gov (United States)

    Limmer, T.; Houtepen, A. J.; Niggebaum, A.; Tautz, R.; Da Como, E.

    2011-09-01

    We study the electronic cooling dynamics in a single flake of bilayer graphene by femtosecond transient absorption probing the photon-energy range 0.25-1.3 eV. From the transients, we extract the carrier cooling curves for different initial temperatures and densities of the photoexcited electrons and holes. Two regimes of carrier cooling, dominated by optical and acoustic phonons emission, are clearly identified. For increasing carrier density, the crossover between the two regimes occurs at larger carrier temperatures, since cooling via optical phonons experiences a bottleneck. Acoustic phonons, which are less sensitive to saturation, show an increasing contribution at high density.

  14. Measurements of low density, high velocity flow by electron beam fluorescence technique

    International Nuclear Information System (INIS)

    Soga, Takeo; Takanishi, Masaya; Yasuhara, Michiru

    1981-01-01

    A low density chamber with an electron gun system was made for the measurements of low density, high velocity (high Mach number) flow. This apparatus is a continuous running facility. The number density and the rotational temperature in the underexpanding free jet of nitrogen were measured along the axis of the jet by the electron beam fluorescence technique. The measurements were carried out from the vicinity of the exit of the jet to far downstream of the first Mach disk. Rotational nonequilibrium phenomena were observed in the hypersonic flow field as well as in the shock wave (Mach disk). (author)

  15. Dynamic analysis of electron density in the course of the internal motion of molecular system

    International Nuclear Information System (INIS)

    Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

    1984-01-01

    The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

  16. Architectural Representation of Valence in the Limbic System

    Science.gov (United States)

    Namburi, Praneeth; Al-Hasani, Ream; Calhoon, Gwendolyn G; Bruchas, Michael R; Tye, Kay M

    2016-01-01

    In order to thrive, animals must be able to recognize aversive and appetitive stimuli within the environment and subsequently initiate appropriate behavioral responses. This assignment of positive or negative valence to a stimulus is a key feature of emotional processing, the neural substrates of which have been a topic of study for several decades. Until recently, the result of this work has been the identification of specific brain regions, such as the basolateral amygdala (BLA) and nucleus accumbens (NAc), as important to valence encoding. The advent of modern tools in neuroscience has allowed further dissection of these regions to identify specific populations of neurons signaling the valence of environmental stimuli. In this review, we focus upon recent work examining the mechanisms of valence encoding, and provide a model for the systematic investigation of valence within anatomically-, genetically-, and functionally defined populations of neurons. PMID:26647973

  17. Plasma electron density measurement with multichannel microwave interferometer on the HL-1 tokamak device

    International Nuclear Information System (INIS)

    Xu Deming; Zhang Hongyin; Liu Zetian; Ding Xuantong; Li Qirui; Wen Yangxi

    1989-11-01

    A multichannel microwave interferometer which is composed of different microwave interferometers (one 2 mm band, one 4 mm band and two 8 mm band) has been used to measure the plasma electron density on HL-1 tokamak device. The electron density approaching to 5 x 10 13 cm -3 is measured by a 2 mm band microwave interferometer. In the determinable range, the electron density profile in the cross-section on HL-1 device has been measured by this interferometer. A microcomputer data processing system is also developed

  18. A new Langmuir probe concept for rapid sampling of space plasma electron density

    International Nuclear Information System (INIS)

    Jacobsen, K S; Pedersen, A; Moen, J I; Bekkeng, T A

    2010-01-01

    In this paper we describe a new Langmuir probe concept that was invented for the in situ investigation of HF radar backscatter irregularities, with the capability to measure absolute electron density at a resolution sufficient to resolve the finest conceivable structure in an ionospheric plasma. The instrument consists of two or more fixed-bias cylindrical Langmuir probes whose radius is small compared to the Debye length. With this configuration, it is possible to acquire absolute electron density measurements independent of electron temperature and rocket/satellite potential. The system was flown on the ICI-2 sounding rocket to investigate the plasma irregularities which cause HF backscatter. It had a sampling rate of more than 5 kHz and successfully measured structures down to the scale of one electron gyro radius. The system can easily be adapted for any ionospheric rocket or satellite, and provides high-quality measurements of electron density at any desired resolution

  19. Electron mobility in supercritical ethane as a function of density and temperature

    International Nuclear Information System (INIS)

    Nishikawa, M.; Holroyd, R.A.; Sowada, U.

    1980-01-01

    The electron mobility is reported for ethane as a function of density at various temperatures above T/sub c/. The high pressure cell used permits measurements to 200 atm. Our analysis shows that theory is consistent with the ethane mobility results at low and intermediate densities. At densities less than 1 x 10 21 molecules/cm 3 electrons are scattered by isolated ethane molecules and the Lorentz equation is valid. At intermediate densities, μ/sub e/ correlates with the square of the velocity of sound, indicating that in dense fluids the adiabatic compressibility must be included. The data are consistent with a modified Cohen--Lekner equation, and the minimum in μ/sub e/N observed at densities just below d/sub c/ is qualitatively accounted for by changes in the adiabatic compressibility. Thus the concept of quasilocalization, suggested by others to qualitatively explain such minima, is unnecessary here. At higher densities an additional, unspecified, scattering mechanism becomes important

  20. On triangle meshes with valence dominant vertices

    KAUST Repository

    Morvan, Jean-Marie

    2018-02-16

    We study triangulations $\\\\cal T$ defined on a closed disc $X$ satisfying the following condition: In the interior of $X$, the valence of all vertices of $\\\\cal T$ except one of them (the irregular vertex) is $6$. By using a flat singular Riemannian metric adapted to $\\\\cal T$, we prove a uniqueness theorem when the valence of the irregular vertex is not a multiple of $6$. Moreover, for a given integer $k >1$, we exhibit non isomorphic triangulations on $X$ with the same boundary, and with a unique irregular vertex whose valence is $6k$.

  1. On triangle meshes with valence dominant vertices

    KAUST Repository

    Morvan, Jean-Marie

    2018-01-01

    We study triangulations $\\cal T$ defined on a closed disc $X$ satisfying the following condition: In the interior of $X$, the valence of all vertices of $\\cal T$ except one of them (the irregular vertex) is $6$. By using a flat singular Riemannian metric adapted to $\\cal T$, we prove a uniqueness theorem when the valence of the irregular vertex is not a multiple of $6$. Moreover, for a given integer $k >1$, we exhibit non isomorphic triangulations on $X$ with the same boundary, and with a unique irregular vertex whose valence is $6k$.

  2. Changing electronic density in sites of crystalline lattice under superconducting of phase transition

    International Nuclear Information System (INIS)

    Turaev, N.Yu.; Turaev, E.Yu.; Khuzhakulov, E.S.; Seregin, P.P.

    2006-01-01

    Results of electron density change calculations for sites of the one-dimensional Kronig-Penny lattice at the superconducting phase transition have been presented. The transition from normal state to super conducting one is accompanied by the rise of the electron density at the unit cell centre. It is agreement with Moessbauer spectroscopy data. (author)

  3. Investigation of electronic states of infinite-layer SrFeO{sub 2} epitaxial thin films by X-ray photoemission and absorption spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Chikamatsu, Akira, E-mail: chikamatsu@chem.s.u-tokyo.ac.jp [Department of Chemistry, University of Tokyo, Tokyo 113-0033 (Japan); Matsuyama, Toshiya [Department of Chemistry, University of Tokyo, Tokyo 113-0033 (Japan); Hirose, Yasushi [Department of Chemistry, The University of Tokyo, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology (KAST), Kawasaki 213-0012 (Japan); Kumigashira, Hiroshi; Oshima, Masaharu [Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656 (Japan); Hasegawa, Tetsuya [Department of Chemistry, University of Tokyo, Tokyo 113-0033 (Japan); Kanagawa Academy of Science and Technology (KAST), Kawasaki 213-0012 (Japan)

    2012-01-15

    Highlights: Black-Right-Pointing-Pointer Electronic states of infinite-layer SrFeO{sub 2} films have been experimentally observed. Black-Right-Pointing-Pointer Fe 3d states have higher densities of states in the valence-band region. Black-Right-Pointing-Pointer Three peaks derived from Fe 3d states were observed in the conduction-band region. Black-Right-Pointing-Pointer Indirect bandgap value was determined to be 1.3 eV. - Abstract: We investigated the electronic states of a single-crystal SrFeO{sub 2} epitaxial thin film in the valence-band and conduction-band regions using synchrotron-radiation X-ray photoemission and absorption spectroscopies. Fe 2p-3d resonant photoemission measurements revealed that the Fe 3d states have higher densities of states at binding energies of 3-5 eV and 5-8.5 eV in the valence-band region. The O K-edge X-ray absorption spectrum exhibited three peaks in the Fe 3d-derived conduction band hybridized with O 2p states; these can be assigned to Fe 3d{sub xy}, 3d{sub xz} + 3d{sub yz}, and 3d{sub x}{sup 2}{sub -y}{sup 2}. In addition, the indirect bandgap value of the SrFeO{sub 2} film was determined to be 1.3 eV by transmission and absorption spectroscopies.

  4. Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

    Energy Technology Data Exchange (ETDEWEB)

    Byrd, John; De Santis, Stefano; Sonnad, Kiran; Caspers, Fritz; Kroyer, Tom; Krasnykh, Anatoly; Pivi, Mauro

    2008-06-01

    Clouds of low energy electronsin the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energyelectron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solenoid magnets to control the electrons.

  5. A study of fast electron energy transport in relativistically intense laser-plasma interactions with large density scalelengths

    Energy Technology Data Exchange (ETDEWEB)

    Scott, R. H. H.; Norreys, P. A. [Department of Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom); Central Laser Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxford OX11 0QX (United Kingdom); Perez, F.; Baton, S. D. [LULI, Ecole Polytechnique, UMR 7605, CNRS/CEA/UPMC, Route de Saclay, 91128 Palaiseau (France); Santos, J. J.; Nicolai, Ph.; Hulin, S. [Univ. Bordeaux/CNRS/CEA, CELIA, UMR 5107, 33405 Talence (France); Ridgers, C. P. [Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU (United Kingdom); Department of Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom); Davies, J. R. [GoLP, Instituto de Plasmas e Fusao Nuclear - Laboratorio Associado, Instituto Superior Tecnico, 1049-001 Lisboa (Portugal); Lancaster, K. L.; Trines, R. M. G. M. [Central Laser Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxford OX11 0QX (United Kingdom); Bell, A. R.; Tzoufras, M. [Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU (United Kingdom); Central Laser Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxford OX11 0QX (United Kingdom); Rose, S. J. [Department of Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom)

    2012-05-15

    A systematic experimental and computational investigation of the effects of three well characterized density scalelengths on fast electron energy transport in ultra-intense laser-solid interactions has been performed. Experimental evidence is presented which shows that, when the density scalelength is sufficiently large, the fast electron beam entering the solid-density plasma is best described by two distinct populations: those accelerated within the coronal plasma (the fast electron pre-beam) and those accelerated near or at the critical density surface (the fast electron main-beam). The former has considerably lower divergence and higher temperature than that of the main-beam with a half-angle of {approx}20 Degree-Sign . It contains up to 30% of the total fast electron energy absorbed into the target. The number, kinetic energy, and total energy of the fast electrons in the pre-beam are increased by an increase in density scalelength. With larger density scalelengths, the fast electrons heat a smaller cross sectional area of the target, causing the thinnest targets to reach significantly higher rear surface temperatures. Modelling indicates that the enhanced fast electron pre-beam associated with the large density scalelength interaction generates a magnetic field within the target of sufficient magnitude to partially collimate the subsequent, more divergent, fast electron main-beam.

  6. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    Science.gov (United States)

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  7. Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

    International Nuclear Information System (INIS)

    March, Norman H.; Akbari, Ali; Rubio, Angel

    2007-01-01

    For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

  8. The study of dynamics of electrons in the presence of large current densities; Etude de la dynamique des electrons en presence de fortes densites de courant

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, G

    2007-11-15

    The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

  9. Large shift and small broadening of Br2 valence band upon dimer formation with H2O: an ab initio study.

    Science.gov (United States)

    Franklin-Mergarejo, Ricardo; Rubayo-Soneira, Jesus; Halberstadt, Nadine; Ayed, Tahra; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón; Janda, Kenneth C

    2011-06-16

    Valence electronic excitation spectra are calculated for the H(2)O···Br(2) complex using highly correlated ab initio potentials for both the ground and the valence electronic excited states and a 2-D approximation for vibrational motion. Due to the strong interaction between the O-Br and the Br-Br stretching motions, inclusion of these vibrations is the minimum necessary for the spectrum calculation. A basis set calculation is performed to determine the vibrational wave functions for the ground electronic state and a wave packet simulation is conducted for the nuclear dynamics on the excited state surfaces. The effects of both the spin-orbit interaction and temperature on the spectra are explored. The interaction of Br(2) with a single water molecule induces nearly as large a shift in the spectrum as is observed for an aqueous solution. In contrast, complex formation has a remarkably small effect on the T = 0 K width of the valence bands due to the fast dissociation of the dihalogen bond upon excitation. We therefore conclude that the widths of the spectra in aqueous solution are mostly due to inhomogeneous broadening. © 2011 American Chemical Society

  10. Social learning modulates the lateralization of emotional valence.

    Science.gov (United States)

    Shamay-Tsoory, Simone G; Lavidor, Michal; Aharon-Peretz, Judith

    2008-08-01

    Although neuropsychological studies of lateralization of emotion have emphasized valence (positive vs. negative) or type (basic vs. complex) dimensions, the interaction between the two dimensions has yet to be elucidated. The purpose of the current study was to test the hypothesis that recognition of basic emotions is processed preferentially by the right prefrontal cortex (PFC), whereas recognition of complex social emotions is processed preferentially by the left PFC. Experiment 1 assessed the ability of healthy controls and patients with right and left PFC lesions to recognize basic and complex emotions. Experiment 2 modeled the patient's data of Experiment 1 on healthy participants under lateralized displays of the emotional stimuli. Both experiments support the Type as well as the Valence Hypotheses. However, our findings indicate that the Valence Hypothesis holds for basic but less so for complex emotions. It is suggested that, since social learning overrules the basic preference of valence in the hemispheres, the processing of complex emotions in the hemispheres is less affected by valence.

  11. Equatorial bottom and topside electron density profiles and comparison with IRI

    International Nuclear Information System (INIS)

    Reinisch, B.W.; Huang, X.; Conway, J.; Komjathy, A.

    2001-01-01

    A new technique of estimating the ionospheric topside profile from the information contained in the groundbased ionograms is described. The electron density profile above the F2 layer peak is approximated by an α-Chapman function with a constant scale height that is derived from the bottomside profile shape near the F2 peak. The scale height is obtained from the bottomside profile by representing the latter in terms of α-Chapman functions with scale heights H(h) that vary as a function of height. The scale height at the layer peak is then used for the topside profile. The bottomside and topside electron contents is obtained by integrating the electron density from h=0 to hmF2 and from hmF2 to ∞. The ionogram derived electron content values for Jicamarca in 1998 are compared with the respective IRI values. (author)

  12. Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

    Science.gov (United States)

    Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

    2017-11-01

    Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below

  13. Role of substituents on the reactivity and electron density profile of ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 5. Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study. Bhakti S Kulkarni Deepti Mishra Sourav Pal. Volume 125 Issue 5 September 2013 pp 1247-1258 ...

  14. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  15. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  16. Density-matrix formalism for the photoion-electron entanglement in atomic photoionization

    International Nuclear Information System (INIS)

    Radtke, T.; Fritzsche, S.; Surzhykov, A.

    2006-01-01

    The density-matrix theory, based on Dirac's relativistic equation, is applied for studying the entanglement between the photoelectron and residual ion in the course of the photoionization of atoms and ions. In particular, emphasis is placed on deriving the final-state density matrix of the overall system 'photoion+electron', including interelectronic effects and the higher multipoles of the radiation field. This final-state density matrix enables one immediately to analyze the change of entanglement as a function of the energy, angle and the polarization of the incoming light. Detailed computations have been carried out for the 5s photoionization of neutral strontium, leading to a photoion in a 5s 2 S J f =1/2 level. It is found that the photoion-electron entanglement decreases significantly near the ionization threshold and that, in general, it depends on both the photon energy and angle. The possibility to extract photoion-electron pairs with a well-defined degree of entanglement may have far-reaching consequences for quantum information and elsewhere

  17. Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors

    Science.gov (United States)

    Gunasekaran, Prasad; Grandison, Scott; Cowtan, Kevin; Mak, Lora; Lawson, David M.; Morris, Richard J.

    We present a novel approach to crystallographic ligand density interpretation based on Zernike shape descriptors. Electron density for a bound ligand is expanded in an orthogonal polynomial series (3D Zernike polynomials) and the coefficients from this expansion are employed to construct rotation-invariant descriptors. These descriptors can be compared highly efficiently against large databases of descriptors computed from other molecules. In this manuscript we describe this process and show initial results from an electron density interpretation study on a dataset containing over a hundred OMIT maps. We could identify the correct ligand as the first hit in about 30 % of the cases, within the top five in a further 30 % of the cases, and giving rise to an 80 % probability of getting the correct ligand within the top ten matches. In all but a few examples, the top hit was highly similar to the correct ligand in both shape and chemistry. Further extensions and intrinsic limitations of the method are discussed.

  18. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Energy Technology Data Exchange (ETDEWEB)

    Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

    2015-01-15

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

  19. Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

    Science.gov (United States)

    Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

    2017-07-01

    This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

  20. Recent single ARM electron scattering experiments at Saclay

    International Nuclear Information System (INIS)

    Frois, B.

    1981-07-01

    Some recent electron scattering experiments at intermediate energies performed at the Saclay linear accelerator (ALS) are presented. First the definitive results of the measurements of the size of valence orbits by magnetic elastic electron scattering are discussed and followed by an overview of the study of charge distributions in closed shell nuclei. These results are among the most stringent experimental tests of nuclear theory because they probe without ambiguity the shape of nuclei. Then, it is shown how the details of the transition densities of the first excited states of 152 Sm have been brought out by very high momentum transfer experiments. Finally, the results of the investigation of mesonic degrees of freedom in deuterium and helium-3 are presented

  1. Hβ Stark broadening in cold plasmas with low electron densities calibrated with Thomson scattering

    International Nuclear Information System (INIS)

    Palomares, J.M.; Hübner, S.; Carbone, E.A.D.; Vries, N. de; Veldhuizen, E.M. de; Sola, A.; Gamero, A.; Mullen, J.J.A.M. van der

    2012-01-01

    In the present work Stark broadening measurements have been carried out on low electron density (n e 19 m −3 ) and (relatively) low gas temperature (T g e . - Highlights: ► Stark broadening measurements at low density and temperature conditions ► Calibration with Thomson scattering ► Indications of the non-Lorentzian shape of the Stark broadening ► Impossibility of simultaneous diagnostic of gas temperature and electron density

  2. 'Anomalous electron transport' with 'Giant Current Density' at room temperature observed with nanogranular materials

    International Nuclear Information System (INIS)

    Koops, Hans W.P.

    2013-01-01

    Focused electron beam induced deposition is a novel bottom up nano-structurization technology. An electron beam of high power density is used to generate nano- structures with dimensions > 20 nm, but being composed from amorphous or nanogranular materials with crystals of 2 to 5 nm diameter embedded in a Fullerene matrix. Those compounds are generated in general by secondary or low energy electrons in layers of inorganic, organic, organometallic compounds absorbed to the sample. Those are converted into nanogranular materials by the electron beam following chemical and physical laws, as given by 'Mother Nature'. Metals and amorphous mixtures of chemical compounds from metals are normal resistors, which can carry a current density J 2 . Nanogranular composites like Au/C or Pt/C with metal nanocrystals embedded in a Fullerene matrix have hopping conduction with 0-dimensional Eigen-value characteristics and show 'anomalous electron transport' and can carry 'Giant Current Densities' with values from > 1 MA/cm 2 to 0.1 GA/cm 2 without destruction of the materials. However the area connecting the nanogranular material with a metal with a 3-dimensional electron gas needs to be designed, that the flowing current is reduced to the current density values which the 3-D metal can support without segregation. The basis for a theoretical explanation of the phenomenon can be geometry quantization for Coulomb blockade, of electron surface orbitals around the nanocrystals, hopping conduction, and the limitation of the density of states for phonons in geometry confined non percolated granular materials with strong difference in mass and orientation. Several applications in electronics, signal generators, light sources, detectors, and solar energy harvesting are suggested. (author)

  3. Study of electron densities of normal and neoplastic human breast tissues by Compton scattering using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Antoniassi, M.; Conceicao, A.L.C. [Departamento de Fisica-Faculdade de Filosofia Ciencias e Letras de Ribeirao Preto-Universidade de Sao Paulo, Ribeirao Preto, Sao Paulo (Brazil); Poletti, M.E., E-mail: poletti@ffclrp.usp.br [Departamento de Fisica-Faculdade de Filosofia Ciencias e Letras de Ribeirao Preto-Universidade de Sao Paulo, Ribeirao Preto, Sao Paulo (Brazil)

    2012-07-15

    Electron densities of 33 samples of normal (adipose and fibroglangular) and neoplastic (benign and malignant) human breast tissues were determined through Compton scattering data using a monochromatic synchrotron radiation source and an energy dispersive detector. The area of Compton peaks was used to determine the electron densities of the samples. Adipose tissue exhibits the lowest values of electron density whereas malignant tissue the highest. The relationship with their histology was discussed. Comparison with previous results showed differences smaller than 4%. - Highlights: Black-Right-Pointing-Pointer Electron density of normal and neoplastic breast tissues was measured using Compton scattering. Black-Right-Pointing-Pointer Monochromatic synchrotron radiation was used to obtain the Compton scattering data. Black-Right-Pointing-Pointer The area of Compton peaks was used to determine the electron densities of samples. Black-Right-Pointing-Pointer Adipose tissue shows the lowest electron density values whereas the malignant tissue the highest. Black-Right-Pointing-Pointer Comparison with previous results showed differences smaller than 4%.

  4. Study of electron densities of normal and neoplastic human breast tissues by Compton scattering using synchrotron radiation

    International Nuclear Information System (INIS)

    Antoniassi, M.; Conceição, A.L.C.; Poletti, M.E.

    2012-01-01

    Electron densities of 33 samples of normal (adipose and fibroglangular) and neoplastic (benign and malignant) human breast tissues were determined through Compton scattering data using a monochromatic synchrotron radiation source and an energy dispersive detector. The area of Compton peaks was used to determine the electron densities of the samples. Adipose tissue exhibits the lowest values of electron density whereas malignant tissue the highest. The relationship with their histology was discussed. Comparison with previous results showed differences smaller than 4%. - Highlights: ► Electron density of normal and neoplastic breast tissues was measured using Compton scattering. ► Monochromatic synchrotron radiation was used to obtain the Compton scattering data. ► The area of Compton peaks was used to determine the electron densities of samples. ► Adipose tissue shows the lowest electron density values whereas the malignant tissue the highest. ► Comparison with previous results showed differences smaller than 4%.

  5. Systematic study on intermolecular valence-band dispersion in molecular crystalline films

    International Nuclear Information System (INIS)

    Yamane, Hiroyuki; Kosugi, Nobuhiro

    2015-01-01

    Highlights: • Intermolecular valence-band dispersion of crystalline films of phthalocyanines. • Intermolecular transfer integral versus lattice constant. • Site-specific intermolecular interaction and resultant valence-band dispersion. • Band narrowing effect induced by elevated temperature. - Abstract: Functionalities of organic semiconductors are governed not only by individual properties of constituent molecules but also by solid-state electronic states near the Fermi level such as frontier molecular orbitals, depending on weak intermolecular interactions in various conformations. The individual molecular property has been widely investigated in detail; on the other hand, the weak intermolecular interaction is difficult to investigate precisely due to the presence of the structural and thermal energy broadenings in organic solids. Here we show quite small but essential intermolecular valence band dispersions and their temperature dependence of sub-0.1-eV scale in crystalline films of metal phthalocyanines (H_2Pc, ZnPc, CoPc, MnPc, and F_1_6ZnPc) by using angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. The observed bands show intermolecular and site dependent dispersion widths, phases, and periodicities, for different chemical substitution of terminal groups and central metals in the phthalocyanine molecule. The precise and systematic band-dispersion measurement would be a credible approach toward the comprehensive understanding of intermolecular interactions and resultant charge transport properties as well as their tuning by substituents in organic molecular systems.

  6. Applications of electron density studies in molecular and solid state science

    DEFF Research Database (Denmark)

    Overgaard, Jacob

    2015-01-01

    of electron density studies in connection with the UN declared International Year of Crystallography in 2014. In addition, a number of reviews on the method have very recently appeared showing that the time is ripe to look back on the achievements of the last 10 years and also to look ahead to see where...... to the technical developments driven not least by the efforts from large commercial manufacturers such as Bruker AXS and Agilent Technologies. It is also not unwarranted to claim that the electron density community is a driving force in this technological improvement as it is essential to push these instruments...

  7. Device and method for relativistic electron beam heating of a high-density plasma to drive fast liners

    International Nuclear Information System (INIS)

    Thode, L.E.

    1981-01-01

    A device and method for relativistic electron beam heating of a high-density plasma in a small localized region are described. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises dt, dd, hydrogen boron or similar thermonuclear gas at a density of 1017 to 1020 electrons per cubic centimeter. The target gas is ionized prior to application of the electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 mev, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy and momentum into a small localized region of the high-density plasma target. Fast liners disposed in the high-density target plasma are explosively or ablatively driven to implosion by a heated annular plasma surrounding the fast liner which is generated by an annular relativistic electron beam. An azimuthal magnetic field produced by axial current flow in the annular plasma, causes the energy in the heated annular plasma to converge on the fast liner

  8. Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms.

    Science.gov (United States)

    Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H

    2016-05-05

    Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.

  9. Density effects on electronic configurations in dense plasmas

    Science.gov (United States)

    Faussurier, Gérald; Blancard, Christophe

    2018-02-01

    We present a quantum mechanical model to describe the density effects on electronic configurations inside a plasma environment. Two different approaches are given by starting from a quantum average-atom model. Illustrations are shown for an aluminum plasma in local thermodynamic equilibrium at solid density and at a temperature of 100 eV and in the thermodynamic conditions of a recent experiment designed to characterize the effects of the ionization potential depression treatment. Our approach compares well with experiment and is consistent in that case with the approach of Stewart and Pyatt to describe the ionization potential depression rather than with the method of Ecker and Kröll.

  10. Optical gain and gain suppression of quantum-well lasers with valence band mixing

    International Nuclear Information System (INIS)

    Ahn, D.; Chuang, S.L.

    1990-01-01

    The effects of valence band mixing on the nonlinear gains of quantum-well lasers are studied theoretically. The authors' analysis is based on the multiband effective-mass theory and the density matrix formalism with intraband relaxation taken into account. The gain and the gain-suppression coefficient of a quantum-well laser are calculated from the complex optical susceptibility obtained by the density matrix formulation with the theoretical dipole moments obtained from the multiband effective-mass theory. The calculated gain spectrum shows that there are remarkable differences (both in peak amplitude and spectral shape) between our model with valence band mixing and the conventional parabolic band model. The shape of the gain spectrum calculated by the authors' model becomes more symmetric due to intraband relaxation together with nonparabolic energy dispersions and is closer to the experimental observations when compared with the conventional method using the parabolic band model and the multiband effective-mass calculation without intraband relaxation. Both give quite asymmetric gain spectra. Optical intensity in the GaAs active region is estimated by solving rate equations for the stationary states with nonlinear gain suppression. The authors calculate the mode gain for the resonant mode including the gain suppression, which results in spectral hole burning of the gain spectrum

  11. Molecular surface mesh generation by filtering electron density map.

    Science.gov (United States)

    Giard, Joachim; Macq, Benoît

    2010-01-01

    Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

  12. Molecular Surface Mesh Generation by Filtering Electron Density Map

    Directory of Open Access Journals (Sweden)

    Joachim Giard

    2010-01-01

    Full Text Available Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

  13. A method to measure the suprathermal density distribution by electron cyclotron emission

    International Nuclear Information System (INIS)

    Tutter, M.

    1986-05-01

    Electron cyclotron emission spectra of suprathermal electrons in a thermal main plasma are calculated. It is shown that for direction of observation oblique to the magnetic field, which decays in direction to the receiver, one may obtain information on the spatial density distribution of the suprathermal electrons from those spectra. (orig.)

  14. Valence control of cobalt oxide thin films by annealing atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Wang Shijing [School of Materials Science and Engineering, University of Science and Technology Beijing, No. 30 Xueyuan Road, Beijing 100083 (China); Zhang Boping, E-mail: bpzhang@ustb.edu.cn [School of Materials Science and Engineering, University of Science and Technology Beijing, No. 30 Xueyuan Road, Beijing 100083 (China); Zhao Cuihua; Li Songjie; Zhang Meixia; Yan Liping [School of Materials Science and Engineering, University of Science and Technology Beijing, No. 30 Xueyuan Road, Beijing 100083 (China)

    2011-02-01

    The cobalt oxide (CoO and Co{sub 3}O{sub 4}) thin films were successfully prepared using a spin-coating technique by a chemical solution method with CH{sub 3}OCH{sub 2}CH{sub 2}OH and Co(NO{sub 3}){sub 2}.6H{sub 2}O as starting materials. The grayish cobalt oxide films had uniform crystalline grains with less than 50 nm in diameter. The phase structure is able to tailor by controlling the annealing atmosphere and temperature, in which Co{sub 3}O{sub 4} thin film was obtained by annealing in air at 300-600, and N{sub 2} at 300, and transferred to CoO thin film by raising annealing temperature in N{sub 2}. The fitted X-ray photoelectron spectroscopy (XPS) spectra of the Co2p electrons are distinguishable from different valence states of cobalt oxide especially for their satellite structure. The valence control of cobalt oxide thin films by annealing atmosphere contributes to the tailored optical absorption property.

  15. Electron Density in Atmospheric Pressure Microwave Surface Wave Discharges

    International Nuclear Information System (INIS)

    Jasinski, M.; Zakrzewski, Z.; Mizeraczyk, J.

    2008-01-01

    In this paper, we present results of the spectroscopic measurements of the electron density in a microwave surface wave sustained discharges in Ar and Ne at atmospheric pressure. The discharge in the form of a plasma column was generated inside a quartz tube cooled with a dielectric liquid. The microwave power delivered to the discharge via rectangular waveguide was applied in the range of 200-1500 W. In all investigations presented in this paper, the gas flow rate was relatively low (0.5 l/min), so the plasma column was generated in the form of a single filament, and the lengths of the upstream and downstream plasma columns were almost the same. The electron density in the plasma columns was determined using the method based on the Stark broadening of H β spectral line, including plasma region inside the waveguide which was not investigated earlier

  16. Spherical electron momentum density distribution and Bayesian analysis of the renormalization parameter in Li metal

    International Nuclear Information System (INIS)

    Dobrzynski, Ludwik

    2000-01-01

    The Bayesian analysis of the spherical part of the electron momentum density was carried out with the goal of finding the best estimation of the spherically averaged renormalization parameter, z , quantifying the discontinuity in the electron momentum density distribution in Li metal. Three models parametrizing the electron momentum density were considered and nuisance parameters integrated out. The analysis show that the most likely value of z following from the data of Sakurai et al is in the range of 0.45-0.50, while 0.55 is obtained for the data of Schuelke et al . In the maximum entropy reconstruction of the spherical part of the electron momentum density three different algorithms were used. It is shown that all of them produce essentially the same results. The paper shows that the accurate Compton scattering experiments are capable of bringing information on this very important Fermiological aspect of the electron gas in a metal. (author)

  17. Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

    Science.gov (United States)

    Mishra, P.; Lohani, H.; Kundu, A. K.; Patel, R.; Solanki, G. K.; Menon, Krishnakumar S. R.; Sekhar, B. R.

    2015-07-01

    The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ-Z, Γ-Y and Γ-T symmetry directions. The valence band maximum occurs nearly midway along the Γ-Z direction, at a binding energy of -0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4pz orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ-T direction. Detailed electronic structure analysis reveals the significance of the cation-anion 4p orbitals hybridization in the valence band dispersion of IV-VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis.

  18. Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

    International Nuclear Information System (INIS)

    Mishra, P; Lohani, H; Sekhar, B R; Kundu, A K; Menon, Krishnakumar S R; Patel, R; Solanki, G K

    2015-01-01

    The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ–Z, Γ–Y and Γ–T symmetry directions. The valence band maximum occurs nearly midway along the Γ–Z direction, at a binding energy of −0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4p z orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ–T direction. Detailed electronic structure analysis reveals the significance of the cation–anion 4p orbitals hybridization in the valence band dispersion of IV–VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis. (paper)

  19. Electron density profiles in the background of LF absorption during Forbush-decrease and PSE

    International Nuclear Information System (INIS)

    Satori, G.

    1989-01-01

    Based on the simulation of different Forbush decrease and particle precipitation effects in the D region, electron density profiles in the mid-latitudes the ionospheric absorption of low frequency (LF) radio waves was determined. The absorption variations at different frequenceis are strongly affected by the shape of the electron density profile. A structure appears which sometimes resembles the letter S (in a sloping form). Both the height (around 70 to 72 km) and the depth of the local minimum in the electron density contribute to the computed absorption changes of various degree at different frequencies. In this way several observed special absorption events can be interpreted

  20. Effects of the light beam bending on the interferometric electron density measurements

    International Nuclear Information System (INIS)

    Matsumoto, Y.; Koyama, K.; Tanimoto, M.; Sugiura, M.

    1980-01-01

    In the measurements of plasma density profile with laser interferometers, the maximum relative errors due to the deflection of laser light caused by steep gradients of the electron density are analytically evaluated. As an example the errors in the measurements of density profile of a plasma focus by using a UV-N 2 laser are estimated. (author)

  1. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande

    2016-09-29

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  2. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande; Chroneos, Alexander; Vasilopoulou, Maria; Kennou, Stella; Schwingenschlö gl, Udo

    2016-01-01

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  3. Theory for the mixed-valence state

    International Nuclear Information System (INIS)

    Varma, C.M.

    1979-01-01

    A theory is presented which explains why mixed-valence compounds behave as two component Fermi liquids, and why TmSe orders magnetically while the other known mixed-valence compounds do not. The variation of Tsub(N) and the field Hsub(T) to obtain ferromagnetic alignment with changing Tm 2+ /Tm 3+ ratio is quantitatively explained. For Tm 2+ concentration > = 0.3, TmSe is predicted to order ferromagnetically

  4. First-principles calculation on electronic properties of zinc oxide by zinc–air system

    Directory of Open Access Journals (Sweden)

    Ahmad Azmin Mohamad

    2017-07-01

    Full Text Available First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO formed on an anode after discharging a Zn–air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal wurtzite structure with lattice parameters, a = 3.244 and c = 5.199 Å. Geometry optimisation of the hexagonal wurtzite structure of the ZnO is performed using various exchange–correlation energy functionals. The local density approximation functional method is used to explain the structure, electronic band structure and density of state properties of hexagonal ZnO. The calculated energy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band and Zn 4s (the bottom conduction band states domination.

  5. Detection of an electron beam in a high density plasma via an electrostatic probe

    Science.gov (United States)

    Majeski, Stephen; Yoo, Jongsoo; Zweben, Stewart; Yamada, Masaaki; Ji, Hantao

    2017-10-01

    The perturbation in floating potential by an electron beam is detected by a 1D floating potential probe array to evaluate the use of an electron beam for magnetic field line mapping in the Magnetic Reconnection Experiment (MRX) plasma. The MRX plasma is relatively high density (1013 cm-3) and low temperature (5 eV). Beam electrons are emitted from a tungsten filament and are accelerated by a 200 V potential across the sheath. They stream along the magnetic field lines towards the probe array. The spatial electron beam density profile is assumed to be a Gaussian along the radial axis of MRX and the effective beam width is determined from the radial profile of the floating potential. The magnitude of the perturbation is in agreement with theoretical predictions and the location of the perturbation is also in agreement with field line mapping. In addition, no significant broadening of the electron beam is observed after propagation for tens of centimeters through the high density plasma. These results demonstrate that this method of field line mapping is, in principle, feasible in high density plasmas. This work is supported by the DOE Contract No. DE-AC0209CH11466.

  6. Electron density profile measurements by microwave reflectometry on Tore Supra

    International Nuclear Information System (INIS)

    Clairet, F.; Paume, M.; Chareau, J.M.

    1995-01-01

    A proposal is presented developing reflectometry diagnostic for electron density profile measurements as routine diagnostic without manual intervention as achieved at JET. Since density fluctuations seriously perturb the reflected signal and the measurement of the group delay, a method is described to overcome the irrelevant results with the help of an adaptive filtering technique. Accurate profiles are estimated for about 70% of the shots. (author) 3 refs.; 6 figs

  7. Reassessment of the electron density in Cu2O using γ-ray diffraction.

    Science.gov (United States)

    Jauch, Wolfgang; Reehuis, Manfred

    2014-12-01

    The electron-density distribution in Cu2O has been critically reexamined to test controversial conclusions from earlier experimental and theoretical studies. The electron density is derived via multipole refinement of high-quality single-crystal diffraction data, collected at room temperature with 316.5 keV gamma radiation. Four γ-lines in the energy range 200-600 keV have been used to extrapolate extinction-free low-order structure factors. The remaining extinction corrections refine to a crystal mosaicity identical to the observed one. There is no support for anharmonic contributions to the thermal parameters. Important features of the derived electron density are (i) a partially filled d_{z^2} orbital, (ii) an incomplete ionization of Cu and O, and (iii) no interstitial Cu-Cu charge pileup, thereby refuting the covalent bonding hypothesis.

  8. Atomic Emission Spectra Diagnosis and Electron Density Measurement of Semiconductor Bridge (SCB) Plasma

    International Nuclear Information System (INIS)

    Feng Hongyan; Zhu Shunguan; Zhang Lin; Wan Xiaoxia; Li Yan; Shen Ruiqi

    2010-01-01

    Emission spectra of a semiconductor bridge (SCB) plasma in a visible range was studied in air. The electron density was measured in a conventional way from the broadening of the A1 I 394.4 nm Stark width. Based on the Saha equation, a system for recording the intensity of Si I 390.5 nm and Si II 413.1 nm was designed. With this technique, the SCB plasma electron density was measured well and accurately. Moreover, the electron density distribution Vs time was acquired from one SCB discharge. The individual result from the broadening of the Al I 394.4 nm Stark width and Saha equation was all in the range of 10 15 cm -3 to 10 16 cm -3 . Finally the presumption of the local thermodynamic equilibrium (LTE) condition was validated.

  9. Electron density values of various human tissues: in vitro Compton scatter measurements and calculated ranges

    International Nuclear Information System (INIS)

    Shrimpton, P.C.

    1981-01-01

    Accurate direct measurements of electron density have been performed on specimens from 10 different tissue types of the human body, representing the major organs, using a Compton scatter technique. As a supplement to these experimental values, calculations have been carried out to determine the electron densities expected for these tissue types. The densities observed are in good agreement with the broad ranges deduced from the basic data previously published. The results of both the in vitro sample measurements and the approximate calculations indicate that the electron density of most normal healthy soft tissue can be expected to fall within the fairly restricted range of +- 5% around 3.4 X 10 23 electrons per cm 3 . The obvious exception to this generalisation is the result for lung tissue, which falls considerably below this range owing to the high air content inherent in its construction. In view of such an overall limited variation with little difference between tissues, it would appear that electron density alone is likely to be a rather poor clinical parameter for tissue analysis, with high accuracy and precision being essential in any in vivo Compton measurements for imaging or diagnosis on specific organs. (author)

  10. Thomson scattering on argon surfatron plasmas at intermediate pressures: Axial profiles of the electron temperature and electron density

    International Nuclear Information System (INIS)

    Palomares, J.M.; Iordanova, E.; Veldhuizen, E.M. van; Baede, L.; Gamero, A.; Sola, A.; Mullen, J.J.A.M. van der

    2010-01-01

    The axial profiles of the electron density n e and electron temperature T e of argon surfatron plasmas in the pressure range of 6-20 mbar and microwave power between 32 and 82 W have been determined using Thomson Scattering of laser irradiation at 532 nm. For the electron density and temperature we found values in the ranges 5 x 10 18 e 19 m -3 and 1.1 e e and T e down to 8% and 3%, respectively. It is found that n e decreases in the direction of the wave propagation with a slope that is nearly constant. The slope depends on the pressure but not on the power. Just as predicted by theories we see that increasing the power leads to longer plasma columns. However, the plasmas are shorter than what is predicted by theories based on the assumption that for the plasma-wave interaction electron-atom collisions are of minor importance (the so-called collisionless regime). The plasma vanishes long before the critical value of the electron density is reached. In contrast to what is predicted by the positive column model it is found that T e does not stay constant along the column, but monotonically increases with the distance from the microwave launcher. Increases of more than 50% over 30 cm were found.

  11. Electron Density Calibration for Radiotherapy Treatment Planning

    International Nuclear Information System (INIS)

    Herrera-Martinez, F.; Rodriguez-Villafuerte, M.; Martinez-Davalos, A.; Ruiz-Trejo, C.; Celis-Lopez, M. A.; Larraga-Gutierrez, J. M.; Garcia-Garduno, A.

    2006-01-01

    Computed tomography (CT) images are used as basic input data for most modern radiosurgery treatment planning systems (TPS). CT data not only provide anatomic information to delineate target volumes, but also allow the introduction of corrections for tissue inhomogeneities into dose calculations during the treatment planning procedure. These corrections involve the determination of a relationship between tissue electron density (ρe) and their corresponding Hounsfield Units (HU). In this work, an elemental analysis of different commercial tissue equivalent materials using Scanning Electron Microscopy was carried out to characterize their chemical composition. The tissue equivalent materials were chosen to ensure a large range of ρe to be included in the CT scanner calibration. A phantom was designed and constructed with these materials to simulate the size of a human head

  12. Experimental and density functional study of Mn doped Bi2Te3 topological insulator

    Directory of Open Access Journals (Sweden)

    A. Ghasemi

    2016-12-01

    Full Text Available We present a nanoscale structural and density functional study of the Mn doped 3D topological insulator Bi2Te3. X-ray absorption near edge structure shows that Mn has valency of nominally 2+. Extended x-ray absorption fine structure spectroscopy in combination with electron energy loss spectroscopy (EELS shows that Mn is a substitutional dopant of Bi and Te and also resides in the van der Waals gap between the quintuple layers of Bi2Te3. Combination of aberration-corrected scanning transmission electron microscopy and EELS shows that Mn substitution of Te occurs in film regions with increased Mn concentration. First-principles calculations show that the Mn dopants favor octahedral sites and are ferromagnetically coupled.

  13. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

    International Nuclear Information System (INIS)

    Sundararaman, Ravishankar; Goddard, William A. III; Arias, Tomas A.

    2017-01-01

    First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

  14. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

    Science.gov (United States)

    Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A.

    2017-03-01

    First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

  15. Dependence of radar auroral scattering cross section on the ambient electron density and the destabilizing electric field

    International Nuclear Information System (INIS)

    Haldoupis, C.; Nielsen, E.; Schlegel, K.

    1990-01-01

    By using a data set that includes simultaneous STARE and EISCAT measurements made at a common magnetic flux tube E region in the ionosphere, we investigate the dependence of relative scattering cross section of 1-meter auroral irregularities on the destabilizing E x B electron drift, or alternatively the electric field, and the E region ambient electron density. The analysis showed that both, the E field and mean electron density are the decisive factors in determining the strength of radar auroral echoes at magnetic aspect angles near perpendicularity. We have found that at instability threshold, i.e., when the E field strength is in the 15 to 20 mV/m range, the backscatter power level is affected strongly by the mean electron density. Above threshold, the wave saturation amplitudes are determined mainly by the combined action of electron drift velocity magnitude, V d , and mean electron density, N e , in a way that the scattering cross section, or the electron density fluctuation level, increases with electric field magnitude but at a rate which is larger when the ambient electron density is lower. The analysis enabled us to infer an empirical functional relationship which is capable of predicting reasonably well the intensity of STARE echoes from EISCAT E field and electron density data. In this functional relationship, the received power at threshold depends on N e 2 whereas, from threshold to perhaps more than 50 mV/m, the power increases nonlinearly with drift velocity as V d n where the exponent n is approximately proportional to N e -1/2 . The results support the Farley-Bunemann instability as the primary instability mechanism, but the existing nonlinear treatment of the theory, which includes wave-induced cross field diffusion, cannot account for the observed role of electron density in the saturation of irregularity amplitudes

  16. 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: CROZIER@asu.edu [School for the Engineering of Matter, Transport and Energy, Arizona State University, 85287 AZ (United States)

    2017-07-15

    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.

  17. Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

    Science.gov (United States)

    Rabilloud, Franck

    2014-10-14

    Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

  18. Pseudoclassical approach to electron and ion density correlations in simple liquid metals

    International Nuclear Information System (INIS)

    Vericat, F.; Tosi, M.P.; Pastore, G.

    1986-04-01

    Electron-electron and electron-ion structural correlations in simple liquid metals are treated by using effective pair potentials to incorporate quantal effects into a pseudoclassical description of the electron fluid. An effective pair potential between simultaneous electron density fluctuations is first constructed from known properties of the degenerate jellium model, which are the plasmon sum rule, the Kimball-Niklasson relation and Yasuhara's values of the electron pair distribution function at contact. An analytic expression is thereby obtained in the Debye-Hueckel approximation for the electronic structure factor in jellium over a range of density appropriate to metals, with results which compare favourably with those of fully quantal evaluations. A simple pseudoclassical model is then set up for a liquid metal: this involves a model of charged hard spheres for the ion-ion potential and an empty core model for the electron-ion potential, the Coulombic tails being scaled as required by the relation between the long-wavelength partial structure factors and the isothermal compressibility of the metal. The model is solved analytically by a pseudoclassical linear response treatment of the electron-ion coupling and numerical results are reported for partial structure factors in liquid sodium and liquid beryllium. Contact is made for the latter system with data on the electron-electron structure factor in the crystal from inelastic X-ray scattering experiments of Eisenberger, Marra and Brown. (author)

  19. First determination of the valence band dispersion of CH3NH3PbI3 hybrid organic-inorganic perovskite

    Science.gov (United States)

    Lee, Min-I.; Barragán, Ana; Nair, Maya N.; Jacques, Vincent L. R.; Le Bolloc'h, David; Fertey, Pierre; Jemli, Khaoula; Lédée, Ferdinand; Trippé-Allard, Gaëlle; Deleporte, Emmanuelle; Taleb-Ibrahimi, Amina; Tejeda, Antonio

    2017-07-01

    The family of hybrid organic-inorganic halide perovskites is in the limelight because of their recently discovered high photovoltaic efficiency. These materials combine photovoltaic energy conversion efficiencies exceeding 22% and low-temperature and low-cost processing in solution; a breakthrough in the panorama of renewable energy. Solar cell operation relies on the excitation of the valence band electrons to the conduction band by solar photons. One factor strongly impacting the absorption efficiency is the band dispersion. The band dispersion has been extensively studied theoretically, but no experimental information was available. Herein, we present the first experimental determination of the valence band dispersion of methylammonium lead halide in the tetragonal phase. Our results pave the way for contrasting the electronic hopping or the electron effective masses in different theories by comparing to our experimental bands. We also show a significant broadening of the electronic states, promoting relaxed conditions for photon absorption, and demonstrate that the tetragonal structure associated to the octahedra network distortion below 50 °C induces only a minor modification of the electronic bands, with respect to the cubic phase at high temperature, thus minimizing the impact of the cubic-tetragonal transition on solar cell efficiencies.

  20. Density functional theory study of structure, electronic and magnetic ...

    Indian Academy of Sciences (India)

    ABHIJIT DUTTA

    2018-01-30

    Jan 30, 2018 ... magnetic properties of non-metal (Group 13) doped stable. Rhn(n = 2−8) ... Deformed electron density was found to be higher in the case of Rh5B, Rh4Al, Rh7Al and ...... systems: Modeling of surface alloys and alloy surfaces.