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)
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
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.
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.
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.
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
Valence electronic properties of porphyrin derivatives.
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.
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.
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
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
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.
The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons
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
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
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.
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.
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.
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.
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
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.……
Valence electronic structure of tantalum carbide and nitride
Institute of Scientific and Technical Information of China (English)
无
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.
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.)
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.
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
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
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
Electron localization in a mixed-valence diniobium benzene complex.
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.
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.
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...
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
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)
Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers
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.
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.)
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)
Energy gaps, valence and conduction charge densities and optical properties of GaAs1‑xPx
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.
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.
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
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
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
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
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
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)
The valence electron structure and property analysis of TiC
Institute of Scientific and Technical Information of China (English)
无
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.
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.
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
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.
Direct Visualization of Valence Electron Motion Using Strong-Field Photoelectron Holography
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.
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.
Dynamics of valence-shell electrons and nuclei probed by strong-field holography and rescattering
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
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
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.
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.
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
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 ...
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
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....
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)
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....
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)
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
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.
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
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.
Institute of Scientific and Technical Information of China (English)
无
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.
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
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).
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.
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.
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)
Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models
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.
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
Institute of Scientific and Technical Information of China (English)
无
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.
Spin-dependent electron-phonon coupling in the valence band of single-layer WS_{2}
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....
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.
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.
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.
Thermal and electron transport studies on the valence fluctuating compound YbNiAl4
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.
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.
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)
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.
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.
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.
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....
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
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.
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
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)
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.
Electron velocity and momentum density
International Nuclear Information System (INIS)
Perkins, G.A.
1978-01-01
A null 4-vector eta + sigma/sub μ/based on Dirac's relativistic electron equation, is shown explicitly for a plane wave and various Coulomb states. This 4-vector constitutes a mechanical ''model'' for the electron in those staes, and expresses the important spinor quantities represented conventionally by n, f, g, m, j, kappa, l, and s. The model for a plane wave agrees precisely with the relation between velocity and phase gradient customarily used in quantum theory, but the models for Coulomb states contradict that relation
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)
Direct Electron Impact Excitation of Rydberg-Valence States of Molecular Nitrogen
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
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
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.
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.
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
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.)
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)
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.
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).
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.
State density of valence-band tail and photoconductivity amorphous hydrogenated silicon
International Nuclear Information System (INIS)
Golikova, O.A.; Domashevskaya, Eh.P.; Mezdrogina, M.M.; Sorokina, K.L.; Terekhov, V.A.; Trostyanskij, S.N.
1991-01-01
Relation between photoconductivity and g(ε) mobility gap within the range adjoining to the top (mobility end) of valent zone (VZ tail) in a-Si:H film is studied. Stationary photoconductivity within spectral maximum range (χ=0.63μm) at Φ=10 17 photxcm -2 s -1 flow is measured. Density of g(ε) states are controlled using ultrasoft X-ray emission spectroscopy. It is shown, that correlation between photoconductivity and width of VZ tail may reflect the fact of their similar dependence o film heterogeneity: at the increase of share of microholes there occur both expansion of VZ tail and growth of number of respective hydrogen complexes and torn relations which results in drop of photoconductivity
Electron momentum density and Compton profile by a semi-empirical approach
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.
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.
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%.
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
Teaching Chemistry with Electron Density Models
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.
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.
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 ...
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)
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)
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
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.
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.
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.
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)
Electron density measurements on the plasma focus
International Nuclear Information System (INIS)
Rueckle, B.
1976-01-01
The paper presents a determination of the maximum electron density in a plasma focus, produced with the NESSI experimental setup, by the method of laser beam deflection. For each discharge a time-resolved measurement was performed at four different places. Neutron efficiency as well as the time of the initial X-ray emission was registrated. The principle and the economic aspects of the beam deflection method are presented in detail. The experimental findings and the resulting knowledge of the neutron efficiency are discussed. (GG) [de
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
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.
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.)
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.
International Nuclear Information System (INIS)
Ho, Minhhuy; Schmider, H.; Edgecombe, K.E.
1994-01-01
Topological properties of the charge density p(→) of a series of diatomic molecules, as well as ethane, ethene, and acetylene are calculated at the Hartree-Fock level employing various basis sets, and by the AM1 method. The effect of the core orbitals on the bonding regions in these molecules is examined. The results help to evaluate the utility of AM1 wavefunctions for analyzing the topological properties of the charge density
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...
Czech Academy of Sciences Publication Activity Database
Palatinus, Lukáš; van Smaalen, S.
2004-01-01
Roč. 305, - (2004), s. 49-52 ISSN 0015-0193 Grant - others:DFG and FCI(DE) XX Institutional research plan: CEZ:AV0Z1010914 Keywords : Maximum Entropy Method * modulated structures * charge density Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.517, year: 2004
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.
Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional
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.
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.)
Fingerprint-based structure retrieval using electron density.
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.
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
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.
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 +
Energy-momentum structure of the krypton valence shell by electron-momentum spectroscopy
International Nuclear Information System (INIS)
Nicholson, R.; Braidwood, S.W.; McCathy, I.E.; Weigold, E.; Brunger, M.J.
1996-03-01
Momentum distributions and spectroscopic factors are obtained in a high resolution electron-momentum spectroscopy study of krypton at 1000 eV. The shapes and relative magnitudes of the momentum profiles are in good agreement with the results of calculations made within the distorted-wave impulse approximation (DWIA) framework. The DWIA describes the relative magnitudes of the 4p and 4s manifolds as well as giving a good representation of the shapes of the respective 4p and 4s cross sections. Results for the momentum profiles belonging to excited 2 P o and 2 S e manifolds are also presented. Spectroscopic factors for transitions belonging to the 2 p o and 2 S e manifolds are assigned up to a binding energy of 42 eV. The spectroscopic factor for the lowest 4s transition is 0.51 ± 0.01, whereas that for the ground-state 4p transition is 0.98± 0.01. Comparisons of the present binding energies and spectroscopic factors are made against the results of several many-body calculations and photoelectron spectroscopy (PES) results. In addition, a new procedure is outlined, utilising the experimental 4p and 4s manifold cross sections, that provides information on possible initial state configuration interaction effects in krypton. 50 refs., 2 tabs., 10 figs
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.
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)
Satellite structure of the xenon valence shell by electron momentum spectroscopy
International Nuclear Information System (INIS)
Braidwood, S.; Brunger, M.; Weigold, E.
1992-05-01
Momentum distributions and spectroscopic factors are obtained in a high resolution electron momentum spectroscopy (EMS) study of xenon at 1000 eV. The shapes and relative magnitudes of the momentum profiles are in excellent agreement with distorted-wave impulse approximations using the target Dirac-Fock approximation. The DWDF approximation accurately describes the relative magnitudes of the 5p and 5s manifold cross sections as well as the shape of the 5s cross section. The use of nonrelativistic Hartree-Fock wavefunctions gives significantly poorer fits to the data. Spectroscopic factors for transitions belonging to the 2 S e 1/2 ,P 0 1/2,3/2 , and 2 D 3 3/2,5/2 manifolds are assigned up to a separation energy of 45 eV. The spectroscopic strength for the lowest 5s transition is 0.345 ± 0.010 whereas that for the ground state 5p transition is 0.96 ± 0.02. The 5s strength in the continuum above 33.1 eV is 0.115 ± 0.025 and that for the 5p manifold is only 0.03± 0.01. The first momentum profiles belong to excited 2 P o and 2 D e manifolds are obtained. The latter, which must be entirely due to d-wave correlations in the xenon ground state, are in good agreement with DF 5d momentum profiles. Comparison is made with several many-body calculations and agreement with the latest relativistic calculation is very good. 26 refs., 3 tabs., 5 figs
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
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
Electronic DC transformer with high power density
Pavlovský, M.
2006-01-01
This thesis is concerned with the possibilities of increasing the power density of high-power dc-dc converters with galvanic isolation. Three cornerstones for reaching high power densities are identified as: size reduction of passive components, reduction of losses particularly in active components
International Nuclear Information System (INIS)
Wang, J.Q.; Qian, C.F.; Zhang, B.J.; Tseng, M.K.; Xiong, S.W.
1996-01-01
The application of rapid solidification for the development of elevated temperature aluminum alloys has resulted in the emergence of several alloys based on the Al-Fe alloy system. Of particular interest are Al-Fe-V-Si alloys which have excellent room temperature and high temperature mechanical properties. In a pioneering study, Skinner et al. showed the stabilization of the cubic phase in ternary Al-Fe-Si alloy by the addition of a quaternary element, vanadium. The evolution of the microstructure in these alloys both during rapid solidification and subsequent processing is of crucial importance. Kim has demonstrated that the composition of the silicide phase in rapidly solidified Al-Fe-V-Si alloy is very close to Al 12 (Fe,V) 3 Si with the body centered cubic (bcc) structure. The structure is closely related to that of quasicrystals.In view of the structural features and the relationship between the α 12 and α 13 phases, the researching emphasis should firstly be put on the α 12 phase. In this paper the authors analyzed the α -(AlFeSi)(α 12 -type) phase from the angle of atomic valence electron structure other than the traditional methods of obtaining the diffraction spots of the phase. Several pieces of information were obtained about the hybrid levels and bond natures of every kind of atom in the α -(AlFeSi) phase. Finally the authors explained the phenomenon which V atom can substitute for Fe atom in the α 12 phase and improve the thermal stability of the phase in Al-Fe-V-Si alloy
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
Electron density distribution in ferromagnetic nickel: A γ -ray diffraction study
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.
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.
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.
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.
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)
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
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
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/
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.)
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- .
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...
Electron density distribution in Si and Ge using multipole, maximum ...
Indian Academy of Sciences (India)
Si and Ge has been studied using multipole, maximum entropy method (MEM) and ... and electron density distribution using the currently available versatile ..... data should be subjected to maximum possible utility for the characterization of.
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.
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.)
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
Wigner-like crystallization of Anderson-localized electron systems with low electron densities
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...
Palmer, Michael H.; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare
2018-06-01
The vacuum ultraviolet (VUV) spectrum for CH2F2 from a new synchrotron study has been combined with earlier data and subjected to detailed scrutiny. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the continuous absorption previously claimed. A new theoretical analysis, using a combination of time dependent density functional theory (TDDFT) calculations and complete active space self-consistent field, leads to a major new interpretation. Adiabatic excitation energies (AEEs) and vertical excitation energies, evaluated by these methods, are used to interpret the spectra in unprecedented detail using theoretical vibronic analysis. This includes both Franck-Condon (FC) and Herzberg-Teller (HT) effects on cold and hot bands. These results lead to the re-assignment of several known excited states and the identification of new ones. The lowest calculated AEE sequence for singlet states is 11B1 ˜ 11A2 expected; the onset of the 15.5 eV band shows a set of vibrational peaks, but the vibration frequency does not correspond to any of the photoelectron spectral (PES) structure and is clearly valence in nature. The routine use of PES footprints to detect Rydberg states in VUV spectra is shown to be inadequate. The combined effects of FC and HT in the VUV spectral bands lead to additional vibrations when compared with the PES.
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
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)
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.
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.
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
Precision Electron Density Measurements in the SSX MHD Wind Tunnel
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.
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
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.
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.
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.
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)
Rocket measurements of electron density irregularities during MAC/SINE
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.
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
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.
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.
Reconstruction of the ionospheric electron density by geostatistical inversion
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
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....
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
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)
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
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
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
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
Measurements of plasma temperature and electron density in laser
Indian Academy of Sciences (India)
The temperature and electron density characterizing the plasma are measured by time-resolved spectroscopy of neutral atom and ion line emissions in the time window of 300–2000 ns. An echelle spectrograph coupled with a gated intensified charge coupled detector is used to record the plasma emissions.
Spectral density of electron concentration fluctuations in ionospheric D region
International Nuclear Information System (INIS)
Martynenko, S.I.
1989-01-01
Expression for spectral density of electron concentration fluctuations in D-region with regard to the effect of ionization-recombination proceses and negative ions is obtained in terms of atmospheric turbulence model which obeys Kolmogorov-Obukhov 2/3 law
Effective atomic number, electron density and kerma of gamma ...
Indian Academy of Sciences (India)
Abstract. An attempt has been made to estimate the effective atomic number, electron density (0.001 to 105 MeV) and kerma (0.001 to 20 MeV) of gamma radiation for a wide range of oxides of ... The lanthanide oxides ﬁnd remarkable applications in the ﬁeld of medicine, biology, nuclear engineering and space technology.
Ultra-stretchable Interconnects for high-density stretchable electronics
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
Electron density measurement in an evolving plasma. Experimental devices
International Nuclear Information System (INIS)
Consoli, Terenzio; Dagai, Michel
1960-01-01
The experimental devices described here allow the electron density measurements in the 10 16 e/m 3 to 10 20 e/m 3 interval. Reprint of a paper published in Comptes rendus des seances de l'Academie des Sciences, t. 250, p. 1223-1225, sitting of 15 February 1960 [fr
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.
Covariance and correlation estimation in electron-density maps.
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.
Behavior of the bottomside electron density profile over Pruhonice
Czech Academy of Sciences Publication Activity Database
Mosert, M.; Burešová, Dalia; Ezquer, R.; Mansilla, G.
2004-01-01
Roč. 34, č. 9 (2004), s. 1982-1989 ISSN 0273-1177 R&D Projects: GA AV ČR IAA3042102 Institutional research plan: CEZ:AV0Z3042911 Keywords : Electron density profiles * Variability Subject RIV: DG - Athmosphere Sciences, Meteorology Impact factor: 0.548, year: 2004
Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors
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.
Relations among several nuclear and electronic density functional reactivity indexes
Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel
2003-11-01
An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.
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.
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.
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
Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms
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.
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.
A density functional theory investigation of the electronic structure and spin moments of magnetite
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.
A density functional theory investigation of the electronic structure and spin moments of magnetite
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.
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.)
C library for topological study of the electronic charge density.
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.
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
Density effects on electronic configurations in dense plasmas
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.
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.
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.
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
The relationship between ionospheric temperature, electron density and solar activity
International Nuclear Information System (INIS)
McDonald, J.N.; Williams, P.J.S.
1980-01-01
In studying the F-region of the ionosphere several authors have concluded that the difference between the electron temperature Tsub(e) and the ion temperature Tsub(i) is related to the electron density N. It was later noted that solar activity (S) was involved and an empirical relationship of the following form was established: Tsub(e)-Tsub(i) = A-BN+CS. The present paper extends this work using day-time data over a four year period. The results are given and discussed. A modified form of the empirical relation is proposed. (U.K.)
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.
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
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
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.
New Data on the Topside Electron Density Distribution
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.
Effective atomic number and electron density of marble concrete
International Nuclear Information System (INIS)
Akkurt, I.; El-Khayatt, A.M.
2013-01-01
The effective atomic numbers (Z eff ) and effective electron density (N e ) of different type concrete have been measured and the results were compared with the calculation obtained using the mass attenuation coefficients (μ/ρ) obtained via XCOM in the photon energy range of 1 keV-100 GeV. Six different concrete in where marble has been used in the rate of 0, 5, 10, 15, 20, 25 %, has been used in the study. (author)
Mikheyev-Smirnov-Wolfenstein effect for linear electron density
International Nuclear Information System (INIS)
Lehmann, H.; Osland, P.; Wu, T.T.; European Organization for Nuclear Research, Geneva
2001-01-01
When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed. (orig.)
Mikheyev-Smirnov-Wolfenstein Effect for Linear Electron Density
Lehmann, H; Wu Tai Tsun; Lehmann, Harry; Osland, Per; Wu, Tai Tsun
2001-01-01
When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed.
Mikheyev-Smirnov-Wolfenstein Effect for Linear Electron Density
Lehmann, H; Osland, P; Wu Tai Tsun
2000-01-01
When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed.
Stopping power of degenerate electron liquid at metallic densities
International Nuclear Information System (INIS)
Tanaka, Shigenori; Ichimaru, Setsuo
1985-01-01
We calculate the stopping power of the degenerate electron liquid at metallic densities in the dielectric formalism. The strong Coulomb-coupling effects beyond the random-phase approximation are taken into account through the static and dynamic local-field corrections. It is shown that those strong-coupling and dynamic effects act to enhance the stopping power substantially in the low-velocity regime, leading to an improved agreement with experimental data. (author)
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
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
Molecular surface mesh generation by filtering electron density map.
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.
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.
A real-space stochastic density matrix approach for density functional electronic structure.
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.
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)
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.
DAMPING OF ELECTRON DENSITY STRUCTURES AND IMPLICATIONS FOR INTERSTELLAR SCINTILLATION
International Nuclear Information System (INIS)
Smith, K. W.; Terry, P. W.
2011-01-01
The forms of electron density structures in kinetic Alfven wave (KAW) turbulence are studied in connection with scintillation. The focus is on small scales L ∼ 10 8 -10 10 cm where the KAW regime is active in the interstellar medium, principally within turbulent H II regions. Scales at 10 times the ion gyroradius and smaller are inferred to dominate scintillation in the theory of Boldyrev et al. From numerical solutions of a decaying KAW turbulence model, structure morphology reveals two types of localized structures, filaments and sheets, and shows that they arise in different regimes of resistive and diffusive damping. Minimal resistive damping yields localized current filaments that form out of Gaussian-distributed initial conditions. When resistive damping is large relative to diffusive damping, sheet-like structures form. In the filamentary regime, each filament is associated with a non-localized magnetic and density structure, circularly symmetric in cross section. Density and magnetic fields have Gaussian statistics (as inferred from Gaussian-valued kurtosis) while density gradients are strongly non-Gaussian, more so than current. This enhancement of non-Gaussian statistics in a derivative field is expected since gradient operations enhance small-scale fluctuations. The enhancement of density gradient kurtosis over current kurtosis is not obvious, yet it suggests that modest density fluctuations may yield large scintillation events during pulsar signal propagation. In the sheet regime the same statistical observations hold, despite the absence of localized filamentary structures. Probability density functions are constructed from statistical ensembles in both regimes, showing clear formation of long, highly non-Gaussian tails.
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.
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)
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.
DEFF Research Database (Denmark)
Zhu, Nan; Hao, Xian; Ulstrup, Jens
2016-01-01
Long-range electron transfer (LRET) is a core elementary step in a wealth of processes central to chemistry and biology, including photosynthesis, respiration, and catalysis. In nature, biological catalysis is performed by enzymes. However, enzymes are structurally fragile and have limited stabil...
Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.
2017-01-01
The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087
Takeshita, Tyler Y; Lindquist, Beth A; Dunning, Thom H
2015-07-16
There are many well-known differences in the physical and chemical properties of ozone (O3) and sulfur dioxide (SO2). O3 has longer and weaker bonds than O2, whereas SO2 has shorter and stronger bonds than SO. The O-O2 bond is dramatically weaker than the O-SO bond, and the singlet-triplet gap in SO2 is more than double that in O3. In addition, O3 is a very reactive species, while SO2 is far less so. These disparities have been attributed to variations in the amount of diradical character in the two molecules. In this work, we use generalized valence bond (GVB) theory to characterize the electronic structure of ozone and sulfur dioxide, showing O3 does indeed possess significant diradical character, whereas SO2 is effectively a closed shell molecule. The GVB results provide critical insights into the genesis of the observed difference in these two isoelectronic species. SO2 possesses a recoupled pair bond dyad in the a"(π) system, resulting in SO double bonds. The π system of O3, on the other hand, has a lone pair on the central oxygen atom plus a pair of electrons in orbitals on the terminal oxygen atoms that give rise to a relatively weak π interaction.
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.
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
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
Automated Processing of ISIS Topside Ionograms into Electron Density Profiles
Reinisch, bodo W.; Huang, Xueqin; Bilitza, Dieter; Hills, H. Kent
2004-01-01
Modeling of the topside ionosphere has for the most part relied on just a few years of data from topside sounder satellites. The widely used Bent et al. (1972) model, for example, is based on only 50,000 Alouette 1 profiles. The International Reference Ionosphere (IRI) (Bilitza, 1990, 2001) uses an analytical description of the graphs and tables provided by Bent et al. (1972). The Alouette 1, 2 and ISIS 1, 2 topside sounder satellites of the sixties and seventies were ahead of their times in terms of the sheer volume of data obtained and in terms of the computer and software requirements for data analysis. As a result, only a small percentage of the collected topside ionograms was converted into electron density profiles. Recently, a NASA-funded data restoration project has undertaken and is continuing the process of digitizing the Alouette/ISIS ionograms from the analog 7-track tapes. Our project involves the automated processing of these digital ionograms into electron density profiles. The project accomplished a set of important goals that will have a major impact on understanding and modeling of the topside ionosphere: (1) The TOPside Ionogram Scaling and True height inversion (TOPIST) software was developed for the automated scaling and inversion of topside ionograms. (2) The TOPIST software was applied to the over 300,000 ISIS-2 topside ionograms that had been digitized in the fkamework of a separate AISRP project (PI: R.F. Benson). (3) The new TOPIST-produced database of global electron density profiles for the topside ionosphere were made publicly available through NASA s National Space Science Data Center (NSSDC) ftp archive at . (4) Earlier Alouette 1,2 and ISIS 1, 2 data sets of electron density profiles from manual scaling of selected sets of ionograms were converted fiom a highly-compressed binary format into a user-friendly ASCII format and made publicly available through nssdcftp.gsfc.nasa.gov. The new database for the topside ionosphere established
Dimmable electronic ballasts by variable power density modulation technique
Borekci, Selim; Kesler, Selami
2014-11-01
Dimming can be accomplished commonly by switching frequency and pulse density modulation techniques and a variable inductor. In this study, a variable power density modulation (VPDM) control technique is proposed for dimming applications. A fluorescent lamp is operated in several states to meet the desired lamp power in a modulation period. The proposed technique has the same advantages of magnetic dimming topologies have. In addition, a unique and flexible control technique can be achieved. A prototype dimmable electronic ballast is built and experiments related to it have been conducted. As a result, a 36WT8 fluorescent lamp can be driven for a desired lamp power from several alternatives without modulating the switching frequency.
Density functional application to strongly correlated electron systems
International Nuclear Information System (INIS)
Eschrig, H.; Koepernik, K.; Chaplygin, I.
2003-01-01
The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn
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
Pre-storm electron density enhancements at middle latitudes
Czech Academy of Sciences Publication Activity Database
Burešová, Dalia; Laštovička, Jan
2008-01-01
Roč. 70, č. 15 (2008), s. 1848-1855 ISSN 1364-6826 R&D Projects: GA MŠk OC 091; GA MŠk 1P05OC030; GA AV ČR 1QS300120506; GA ČR GA205/08/1356 Grant - others:European Union(XE) COST 296 Institutional research plan: CEZ:AV0Z30420517 Keywords : Ionosphere * Electron density * Pre-stormenhancement Subject RIV: DG - Athmosphere Sciences, Meteorology Impact factor: 1.667, year: 2008
Regions of low electron density in the Earth plasmasphere
International Nuclear Information System (INIS)
Grigor'eva, V.P.; Pisareva, V.V.
1987-01-01
Regions with low electron density N e were detected in night, morning and evening hours according to observations of natural noise, made on board ''Prognos-5'' satellite from January till June, 1977 in the plasmasphere for the southern Earth semisphere. The largest regions with low N e values were located in the region of the Brazil magnetic anomaly in the range of geographic latitudes ∼ ± 30 deg from the equator and longitudes from 100 up to 240 deg E, as well as in the latitudes near-by the geomagnetic equator and in the regions with slight shift from it to the winter hemisphere
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}.
Laboratory Astrophysics Using High Energy Density Photon and Electron Beams
Bingham, Robert
2005-01-01
The development of intense laser and particle beams has opened up new opportunities to study high energy density astrophysical processes in the Laboratory. With even higher laser intensities possible in the near future vacuum polarization processes such as photon - photon scattering with or without large magnetic fields may also be experimentally observed. In this talk I will review the status of laboratory experiments using intense beans to investigate extreme astrophysical phenomena such as supernovae explosions, gamma x-ray bursts, ultra-high energy cosmic accelerators etc. Just as intense photon or electron beams can excite relativistic electron plasma waves or wakefields used in plasma acceleration, intense neutrino beams from type II supernovae can also excite wakefields or plasma waves. Other instabilities driven by intense beams relevant to perhaps x-ray bursts is the Weibel instability. Simulation results of extreme processes will also be presented.
Directory of Open Access Journals (Sweden)
H. Laakso
2002-11-01
Full Text Available Using spacecraft potential measurements of the Polar electric field experiment, we investigate electron density variations of key plasma regions within the magnetosphere, including the polar cap, cusp, trough, plasmapause, and auroral zone. The statistical results were presented in the first part of this study, and the present paper reports detailed structures revealed by individual satellite passes. The high-altitude (> 3 RE polar cap is generally one of the most tenuous regions in the magnetosphere, but surprisingly, the polar cap boundary does not appear as a steep density decline. At low altitudes (1 RE in summer, the polar densities are very high, several 100 cm-3 , and interestingly, the density peaks at the central polar cap. On the noonside of the polar cap, the cusp appears as a dense, 1–3° wide region. A typical cusp density above 4 RE distance is between several 10 cm-3 and a few 100 cm-3 . On some occasions the cusp is crossed multiple times in a single pass, simultaneously with the occurrence of IMF excursions, as the cusp can instantly shift its position under varying solar wind conditions, similar to the magnetopause. On the nightside, the auroral zone is not always detected as a simple density cavity. Cavities are observed but their locations, strengths, and sizes vary. Also, the electric field perturbations do not necessarily overlap with the cavities: there are cavities with no field disturbances, as well as electric field disturbances observed with no clear cavitation. In the inner magnetosphere, the density distributions clearly show that the plasmapause and trough densities are well correlated with geomagnetic activity. Data from individual orbits near noon and midnight demonstrate that at the beginning of geomagnetic disturbances, the retreat speed of the plasmapause can be one L-shell per hour, while during quiet intervals the plasmapause can expand anti-earthward at the same speed. For the trough region, it is found
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.
Effective atomic numbers and electron density of dosimetric material
Directory of Open Access Journals (Sweden)
Kaginelli S
2009-01-01
Full Text Available A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, m/r, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates. The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes.
Electron density fluctuation measurements in the TORTUR tokamak
International Nuclear Information System (INIS)
Remkes, G.J.J.
1990-01-01
This thesis deals with measurements of electron-density fluctuations in the TORTUR tokamak. These measurements are carried out by making use of collective scattering of electromagnetic beams. The choice of the wavelength of the probing beam used in collective scattering experiments has important consequences. in this thesis it is argued that the best choice for a wavelength lies in the region 0.1 - 1 mm. Because sources in this region were not disposable a 2 mm collective scattering apparatus has been used as a fair compromise. The scattering theory, somewhat adapted to the specific TORTUR situation, is discussed in Ch. 2. Large scattering angles are admitted in scattering experiments with 2 mm probing beams. This had consequences for the spatial response functions. Special attention has been paid to the wave number resolution. Expressions for the minimum source power have been determined for two detection techniques. The design and implementation of the scattering apparatus has been described in Ch. 3. The available location of the scattering volume and values of the scattering angle have been determined. The effect of beam deflection due to refraction effects is evaluated. The electronic system is introduced. Ch. 4 presents the results of measurements of density fluctuations in the TORTUR tokamak in the frequency range 1 kHz to 100 MHz end the wave number region 400 - 4000 m -1 in different regions of the plasma. Correlation between density and magnetic fluctuations has been found in a number of cases. During the current decay at the termination of several plasma discharges minor disruptions occurred. The fluctuations during these disruptions have been monitored. Measurements have been performed in hydrogen as well as deuterium. A possible dependence of the wave number on the ion gyroradius has been investigated. The isotropy of the fluctuations in the poloidal plane was investigated. A theoretical discussion of the measured results is given in ch. 5. ( H.W.). 63
Valence electronic structure of Ni in Ni Si alloys from relative K X-ray intensity studies
Kalayci, Y.; Aydinuraz, A.; Tugluoglu, B.; Mutlu, R. H.
2007-02-01
The Kβ-to-Kα X-ray intensity ratio of Ni in Ni 3Si, Ni 2Si and NiSi has been determined by energy dispersive X-ray fluorescence technique. It is found that the intensity ratio of Ni decreases from pure Ni to Ni 2Si and then increases from Ni 2Si to NiSi, in good agreement with the electronic structure calculations cited in the literature. We have also performed band structure calculations for pure Ni in various atomic configurations by means of linear muffin-tin orbital method and used this data with the normalized theoretical intensity ratios cited in the literature to estimate the 3d-occupation numbers of Ni in Ni-Si alloys. It is emphasized that investigation of alloying effect in terms of X-ray intensity ratios should be carried out for the stoichiometric alloys in order to make reliable and quantitative comparisons between theory and experiment in transition metal alloys.
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)
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
Accuracy of ab initio electron correlation and electron densities in vanadium dioxide
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.
Ab initio valence calculations in chemistry
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
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
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
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 .
One-electron densities of freely rotating Wigner molecules
Cioslowski, Jerzy
2017-12-01
A formalism enabling computation of the one-particle density of a freely rotating assembly of identical particles that vibrate about their equilibrium positions with amplitudes much smaller than their average distances is presented. It produces densities as finite sums of products of angular and radial functions, the length of the expansion being determined by the interplay between the point-group and permutational symmetries of the system in question. Obtaining from a convolution of the rotational and bosonic components of the parent wavefunction, the angular functions are state-dependent. On the other hand, the radial functions are Gaussians with maxima located at the equilibrium lengths of the position vectors of individual particles and exponents depending on the scalar products of these vectors and the eigenvectors of the corresponding Hessian as well as the respective eigenvalues. Although the new formalism is particularly useful for studies of the Wigner molecules formed by electrons subject to weak confining potentials, it is readily adaptable to species (such as ´balliums’ and Coulomb crystals) composed of identical particles with arbitrary spin statistics and permutational symmetry. Several examples of applications of the present approach to the harmonium atoms within the strong-correlation regime are given.
Ultra-Stretchable Interconnects for High-Density Stretchable Electronics
Directory of Open Access Journals (Sweden)
Salman Shafqat
2017-09-01
Full Text Available 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 proven standardized (complementary metal-oxide semiconductor (CMOS-type process recipes using bulk integrated circuit (IC microfabrication tools and fine-pitch photolithography patterning. Here, we address this combined challenge of microfabrication with extreme stretchability for high-density SE devices by introducing CMOS-enabled, free-standing, miniaturized interconnect structures that fully exploit their 3D kinematic freedom through an interplay of buckling, torsion, and bending to maximize stretchability. Integration with standard CMOS-type batch processing is assured by utilizing the Flex-to-Rigid (F2R post-processing technology to make the back-end-of-line interconnect structures free-standing, thus enabling the routine microfabrication of highly-stretchable interconnects. The performance and reproducibility of these free-standing structures is promising: an elastic stretch beyond 2000% and ultimate (plastic stretch beyond 3000%, with <0.3% resistance change, and >10 million cycles at 1000% stretch with <1% resistance change. This generic technology provides a new route to exciting highly-stretchable miniature devices.
Electron density enhancement in a quasi isochronous storage ring
International Nuclear Information System (INIS)
Pellegrini, C.; Robin, D.
1991-01-01
The six dimensional phase-space density of an electron beam in a storage ring is determined by the emission of synchrotron radiation, and by the transverse and longitudinal focusing forces determining the particle trajectories. In the simplest case of uncoupled horizontal, vertical and longitudinal motion, the phase space volume occupied by the beam can be characterized by the product of its three projections on the single degree of freedom planes, the horizontal, vertical, and longitudinal emittances. To minimize the beam phase space volume the authors can minimize the transverse and longitudinal emittances. In the case of transverse emittances this problem is very important for synchrotron radiation sources, and has been studied by several authors. A method to minimize the longitudinal emittance, and produce electron bunches with a short pulse length, small energy spread and large peak current has been proposed and discussed recently by C. Pellegrini and D. Robin. This method uses a ring in which the revolution period is weakly dependent on the particle energy, Quasi Isochronous Ring (QIR), in other words a ring with a momentum compaction nearly zero. In this paper they will extend the previous analysis of the conditions for stable single particle motion in such a ring, and give simple criteria for the estimate of the energy spread and phase acceptance of a QIR
International Nuclear Information System (INIS)
Zhang Man-Hong
2016-01-01
By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. (paper)
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)
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.)
Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
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 ...
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
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.
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
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
Ion transition heights from topside electron density profiles
International Nuclear Information System (INIS)
Titheridge, J.E.
1976-01-01
Theoretical electron density profiles are calculated for the topside ionosphere to determine the major factors controlling the profile shape. Only the mean temperature, the vertical temperature gradient and the O + /H + ion transition height are important. Vertical proton fluxes alter the ion transition height but have no other effect on the profile shape. Diffusive equilibrium profiles including only these three effects fit observed profiles, at all latitudes, to within experimental accuracy. Values of plasma temperature, temperature gradient and ion transition height hsub(T) were determined by fitting theoretical models to 60,000 experimental profiles obtained from Alouette 1 ionograms, at latitudes of 75 0 S to 85 0 N near solar minimum. Inside the plasmasphere hsub(T) varies from about 500 km on winter nights to 850 km on summer days. Diurnal variations are caused primarily by the production and loss of O + in the ionosphere. The approximately constant winter night value of hsub(T) is close to the level for chemical equilibrium. In summer hsub(T) is always above the equilibrium level, giving a continual production of protons which travel along lines of force to aid in maintaining the conjugate winter night ionosphere. Outside the plasmasphere hsub(T) is 300 to 600 km above the equilibrium level at all times. This implies a continual near-limiting upwards flux of protons which persists down to latitudes of about 60 0 at night and 50 0 during the day. (author)
Thermal electron mobilities in low density gaseous mixtures
International Nuclear Information System (INIS)
Dmitriev, O.W.; Tchorzewska, W.; Szamrej, I.; Forys, M.
1992-01-01
A new method of obtaining thermal electron mobilities from experimental dependencies observed in the electron swarm is described; the method is suitable for both electron accepting and non-accepting systems. The electron mobilities for CO 2 , CH 4 C 2 H 6 as well as for N 2 , Ar, Xe, Kr and their mixtures with carbon dioxide are obtained. (Author)
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
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
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
An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics
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.
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)
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
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)
International Nuclear Information System (INIS)
Pedersen, H. B.; Lammich, L.; Domesle, C.; Jordon-Thaden, B.; Ullrich, J.; Wolf, A.; Heber, O.; Treusch, R.; Guerassimova, N.
2010-01-01
The dissociation pathways of HeH + have been investigated below the first ionization continuum by photoabsorption at 32 nm, using fragment momentum imaging in a crossed-beams experiment at the free-electron laser in Hamburg (FLASH). Investigations were done both for ions with several vibrational levels excited in the ion source and for ions vibrationally cooled in an electrostatic ion trap prior to the irradiation. The product channels He + (1s)+H(nl) and He(1snl)+H + were separated and the He(1snl)+H + channel was particularly studied by coincidence detection of the He and H + fragments on two separate fragment detectors. At 32 nm excitation, the branching ratio between the product channels was found to be σ He + +H /σ He+H + =0.96±0.11 for vibrationally hot and 1.70±0.48 for vibrationally cold ions. The spectra of kinetic energy releases for both channels revealed that photodissociation at 32 nm leads to high Rydberg states (n > or approx. 3-4) of the emerging atomic fragments irrespective of the initial vibrational excitation of HeH + . The fragment angular distributions showed that dissociation into the He+H + channel mostly (∼70%) proceeds through 1 Π states, while for the He + +H channel 1 Σ and 1 Π states are of about equal importance.
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.
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.
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.
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.
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
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
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
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...
Ligand identification using electron-density map correlations
International Nuclear Information System (INIS)
Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.
2007-01-01
An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule
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.
Valency and molecular structure
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
The large density electron beam-plasma Buneman instability
International Nuclear Information System (INIS)
Mantei, T.D.; Doveil, F.; Gresillon, D.
1976-01-01
The threshold conditions and growth rate of the Buneman (electron beam-stationary ion) instability are calculated with kinetic theory, including a stationary electronic population. A criteria on the wave energy sign is used to separate the Buneman hydrodynamic instability from the ion-acoustic kinetic instability. The stationary electron population raises the instability threshold and, for large beam velocities yields a maximum growth rate oblique to the beam. (author)
Measurements of electron density profiles using an angular filter refractometer
International Nuclear Information System (INIS)
Haberberger, D.; Ivancic, S.; Hu, S. X.; Boni, R.; Barczys, M.; Craxton, R. S.; Froula, D. H.
2014-01-01
A novel diagnostic technique, angular filter refractometry (AFR), has been developed to characterize high-density, long-scale-length plasmas relevant to high-energy-density physics experiments. AFR measures plasma densities up to 10 21 cm −3 with a 263-nm probe laser and is used to study the plasma expansion from CH foil and spherical targets that are irradiated with ∼9 kJ of ultraviolet (351-nm) laser energy in a 2-ns pulse. The data elucidate the temporal evolution of the plasma profile for the CH planar targets and the dependence of the plasma profile on target radius for CH spheres
Measurements of electron density profiles using an angular filter refractometer
Energy Technology Data Exchange (ETDEWEB)
Haberberger, D., E-mail: dhab@lle.rochester.edu; Ivancic, S.; Hu, S. X.; Boni, R.; Barczys, M.; Craxton, R. S.; Froula, D. H. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14636 (United States)
2014-05-15
A novel diagnostic technique, angular filter refractometry (AFR), has been developed to characterize high-density, long-scale-length plasmas relevant to high-energy-density physics experiments. AFR measures plasma densities up to 10{sup 21} cm{sup −3} with a 263-nm probe laser and is used to study the plasma expansion from CH foil and spherical targets that are irradiated with ∼9 kJ of ultraviolet (351-nm) laser energy in a 2-ns pulse. The data elucidate the temporal evolution of the plasma profile for the CH planar targets and the dependence of the plasma profile on target radius for CH spheres.
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
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)
High Power Density Power Electronic Converters for Large Wind Turbines
DEFF Research Database (Denmark)
Senturk, Osman Selcuk
. For these VSCs, high power density is required due to limited turbine nacelle space. Also, high reliability is required since maintenance cost of these remotely located wind turbines is quite high and these turbines operate under harsh operating conditions. In order to select a high power density and reliability......In large wind turbines (in MW and multi-MW ranges), which are extensively utilized in wind power plants, full-scale medium voltage (MV) multi-level (ML) voltage source converters (VSCs) are being more preferably employed nowadays for interfacing these wind turbines with electricity grids...... VSC solution for wind turbines, first, the VSC topology and the switch technology to be employed should be specified such that the highest possible power density and reliability are to be attained. Then, this qualitative approach should be complemented with the power density and reliability...
Electron Cyclotron Resonance Heating of a High-Density Plasma
DEFF Research Database (Denmark)
Hansen, F. Ramskov
1986-01-01
Various schemes for electron cyclotron resonance heating of tokamak plasmas with the ratio of electron plasma frequency to electron cyclotron frequency, "»pe/^ce* larger than 1 on axis, are investigated. In particular, a mode conversion scheme is investigated using ordinary waves at the fundamental...... of the electron cyclotron frequency. These are injected obliquely from the outside of the tokamak near an optimal angle to the magnetic field lines. This method involves two mode conversions. The ordinary waves are converted into extraordinary waves near the plasma cut-off layer. The extraordinary waves...... are subsequently converted into electrostatic electron Bernstein waves at the upper hybrid resonance layer, and the Bernstein waves are completely absorbed close to the plasma centre. Results are presented from ray-tracinq calculations in full three-dimensional geometry using the dispersion function for a hot non...
Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points
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.
Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points
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.
Plutonium valence state distributions
International Nuclear Information System (INIS)
Silver, G.L.
1974-01-01
A calculational method for ascertaining equilibrium valence state distributions of plutonium in acid solutions as a function of the plutonium oxidation number and the solution acidity is illustrated with an example. The method may be more practical for manual use than methods based upon polynomial equations. (T.G.)
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)
International Nuclear Information System (INIS)
Jayakumar, R.; Fleischmann, H.H.
1989-01-01
The production of intermediate energy secondary electrons in plasmas through collisions with fast charged particles is investigated. The density and the distribution of the secondary electrons are obtained by calculating the generation, slow down and diffusion rates, using basic Rutherford collision cross sections. It is shown that the total density of secondaries is much smaller than the fast particle density and that the energy distribution has roughly a 1/√E dependence. The higher generation secondary populations are also obtained. (orig.)
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
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.)
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
Density functional study of : Electronic and optical properties
Indian Academy of Sciences (India)
K C Bhamu
3Department of Physics, Swami Keshvanand Insitute of Technology, Management and Gramothan, ... Published online 20 June 2017. Abstract. This paper focusses on the electronic and optical properties of scandium-based silver delafossite.
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.
Two-component scattering model and the electron density spectrum
Zhou, A. Z.; Tan, J. Y.; Esamdin, A.; Wu, X. J.
2010-02-01
In this paper, we discuss a rigorous treatment of the refractive scintillation caused by a two-component interstellar scattering medium and a Kolmogorov form of density spectrum. It is assumed that the interstellar scattering medium is composed of a thin-screen interstellar medium (ISM) and an extended interstellar medium. We consider the case that the scattering of the thin screen concentrates in a thin layer represented by a δ function distribution and that the scattering density of the extended irregular medium satisfies the Gaussian distribution. We investigate and develop equations for the flux density structure function corresponding to this two-component ISM geometry in the scattering density distribution and compare our result with the observations. We conclude that the refractive scintillation caused by this two-component ISM scattering gives a more satisfactory explanation for the observed flux density variation than does the single extended medium model. The level of refractive scintillation is strongly sensitive to the distribution of scattering material along the line of sight (LOS). The theoretical modulation indices are comparatively less sensitive to the scattering strength of the thin-screen medium, but they critically depend on the distance from the observer to the thin screen. The logarithmic slope of the structure function is sensitive to the scattering strength of the thin-screen medium, but is relatively insensitive to the thin-screen location. Therefore, the proposed model can be applied to interpret the structure functions of flux density observed in pulsar PSR B2111 + 46 and PSR B0136 + 57. The result suggests that the medium consists of a discontinuous distribution of plasma turbulence embedded in the interstellar medium. Thus our work provides some insight into the distribution of the scattering along the LOS to the pulsar PSR B2111 + 46 and PSR B0136 + 57.
Kiewisch, K.; Jacob, C.R.; Visscher, L.
2013-01-01
The ability to calculate accurate electron densities of full proteins or of selected sites in proteins is a prerequisite for a fully quantum-mechanical calculation of protein-protein and protein-ligand interaction energies. Quantum-chemical subsystem methods capable of treating proteins and other
Basic concepts of Density Functional Theory: Electronic structure calculation
International Nuclear Information System (INIS)
Sharma, B. Indrajit
2016-01-01
We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)
International Nuclear Information System (INIS)
Ting, V.; Liu, Y.; Withers, R.L.; Krausz, E.
2004-01-01
A careful investigation has been carried out into the space group symmetries, structures and crystal chemistries of the 1:1 B-site ordered double perovskites A 2 InNbO 6 (A=Ca 2+ , Sr 2+ , Ba 2+ ) using a combination of bond valence sum calculations, powder XRD and electron diffraction. A recent investigation of these compounds by Yin et al. reported a random distribution of In 3+ and Nb 5+ ions onto the perovskite B-site positions of these compounds and hence Pm3-barm (a=a p , subscript p for parent perovskite sub-structure) space group symmetry for the A=Ba and Sr compounds and Pnma (a=a p +b p , b=-a p +b p , c=2c p ) space group symmetry for the A=Ca compound. A careful electron diffraction study, however, shows that both the A=Ca and Sr compounds occur at room temperature in P12 1 /n1 (a=a p +b p , b=-a p +b p , c=2c p ) perovskite-related superstructure phases while the A=Ba compound occurs in the Fm3-barm, a=2a p , elpasolite structure type. Bond valence sum calculations are used to explain why this should be so as well as to provide a useful first-order approximation to the structures of each of the compounds
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.)
Electronic zero-point oscillations in the strong-interaction limit of density functional theory
Gori Giorgi, P.; Vignale, G.; Seidl, M.
2009-01-01
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0
Grzelak, Adam; Gawraczyński, Jakub; Jaroń, Tomasz; Somayazulu, Maddury; Derzsi, Mariana; Struzhkin, Viktor; Grochala, Wojciech
2017-05-15
The X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or Ag I Ag III O 2 , which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive phase transitions occur: the first-order phase transition occurs between 16.1 GPa and 19.7 GPa, and a second-order phase transition occurs at ca. 40 GPa. All polymorphic forms host the square planar [Ag III O 4 ] units typical of low-spin Ag III . The disproportionated Imma form persists at least up to 74.8 GPa, as indicated by Raman spectra. Theoretical hybrid density functional theory (DFT) calculations show that the first-order transition is phonon-driven. AgO stubbornly remains disproportionated up to at least 100 GPa-in striking contrast to its copper analogue-and the fundamental band gap of AgO is ∼0.3 eV at this pressure and is weakly pressure-dependent. Metallization of AgO is yet to be achieved.
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)
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.
Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.
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.
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
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)
Energy Technology Data Exchange (ETDEWEB)
Guo, Yang; Sivalingam, Kantharuban; Neese, Frank, E-mail: Frank.Neese@cec.mpg.de [Max Planck Institut für Chemische Energiekonversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr (Germany); Valeev, Edward F. [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24014 (United States)
2016-03-07
Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed
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
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
CO2 laser interferometer for temporally and spatially resolved electron density measurements
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.
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
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
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
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
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)
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.
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.
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.
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.
Electron-positron momentum density in TTF-TCNQ
DEFF Research Database (Denmark)
Ishibashi, S.; Manuel, A.A.; Hoffmann, L.
1997-01-01
We present measurements of the positron two-dimensional angular correlation of annihilation radiation (2D-ACAR) in TTF-TCNQ. We report also theoretical simulations of the 2D-ACAR in which the electron wave functions were expressed as TTF or TCNQ molecular orbitals obtained from self-consistent qu...... from a study of the Kohn anomaly. We investigate also the shape and position of the Fermi surface and conclude that a simple planar Fermi surface is consistent with our measurements....
International Nuclear Information System (INIS)
Njau, E.C.
1990-12-01
We develop generalized mathematical expressions for time and space variations of peak electron densities of the ionospheric D, E, F1 and F2 layers as well as corresponding variations in the altitudes of the electron density peaks in each of these layers. On the basis of the Chapman characteristics of the E and F1 layers and other techniques, a generalized expression is developed for the electron density height profile of each of the four ionospheric layers. Consequently a generalized mathematical expression is developed for the entire electron density height profile of the whole ionosphere as a function of time, latitude and longitude. The latter mathematical expression may be used to compute or predict ionospheric parameters associated with ratio and satellite communications. Finally we show that some well documented equations on ionospheric parameters are simplified (or approximated) versions of some of our mathematical expressions. (author). 29 refs
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
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%.
Mechanism of electron density reduction in the region of stable subauroral red arcs
International Nuclear Information System (INIS)
Pavlov, A.V.
1993-01-01
For geomagnetic storm on 18.12.71 are fulfilled calculations of electron density N e and temperature Te and intensity of the atmosphere luminescence at 630 nm in the region of the subauroral red are and outside its
Electron density diagnostics in the 10-100 A interval for a solar flare
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.
Bencini, Alessandro; Berti, Elisabetta; Caneschi, Andrea; Gatteschi, Dante; Giannasi, Elisa; Invernizzi, Ivana
2002-08-16
The ground state electronic structure of the mixed-valence systems [Ni(2)(napy)(4)X(2)](BPh(4)) (napy=1,8-naphthyridine; X=Cl, Br, I) was studied with combined experimental (X-ray diffraction, temperature dependence of the magnetic susceptibility, and high-field EPR spectroscopy) and theoretical (DFT) methods. The zero-field splitting (zfs) ground S=3/2 spin state is axial with /D/ approximately 3 cm(-1). The iodide derivative was found to be isostructural with the previously reported bromide complex, but not isomorphous. The compound crystallizes in the monoclinic system, space group P2(1)/n, with a=17.240(5), b=26.200(5), c=11.340(5) A, beta=101.320(5) degrees. DFT calculations were performed on the S=3/2 state to characterize the ground state potential energy surface as a function of the nuclear displacements. The molecules can thus be classified as Class III mixed-valence compounds with a computed delocalization parameter, B=3716, 3583, and 3261 cm(-1) for the Cl, Br, and I derivatives, respectively.
Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.
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.
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
International Nuclear Information System (INIS)
Lediankine, A.
1996-01-01
The profiles of temperature and electronic density at the plasma edge are important to study the wall-plasma interaction and the radiative layers in the Tokamak plasmas. The laser ablation technique of the lithium allows to measure the profile of electronic density. To measure the profile of temperature, it has been used for the first time, the injection of a fluorine neutral atoms beam. The experiments, the results are described in this work. (N.C.)
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
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
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.)
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
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.
Nishimoto, Yoshio
2015-09-07
We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.
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
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.
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
Electron cloud density analysis using microwave cavity resonance
International Nuclear Information System (INIS)
Shin, Y-M; Thangaraj, J C; Tan, C-Y; Zwaska, R
2013-01-01
We report on a method to detect an electron cloud in proton accelerators through the measurement of the phase shift of microwaves undergoing controlled reflections with an accelerator vacuum vessel. Previous phase shift measurement suffered from interference signals due to uncontrolled reflections from beamline components, leading to an unlocalized region of measurement and indeterminate normalization. The method in this paper introduces controlled reflectors about the area of interest to localize the measurement and allow normalization. This paper describes analyses of the method via theoretical calculations, electromagnetic modeling, and experimental measurements with a bench-top prototype. Dielectric thickness, location and spatial profile were varied and the effect on phase shift is described. The effect of end cap aperture length on phase shift measurement is also reported. A factor of ten enhancement in phase shift is observed at certain frequencies.
Proton and neutron densities from elastic electron scattering
International Nuclear Information System (INIS)
Frois, B.
1979-01-01
Elastic electron scattering has now determined extremely fine details of the shape of the nuclear groound state. The combination of (e,e) and muonic X-rays data are giving informations that are among the most precise on nuclear structure. This enables to see all the limitations of existing theories. However, we begin to have a very coherent description of nuclei with the self consistent field theories to a few percent. A very significant progress has been achieved with the calculations of RPA correlations in the round state in a self consistent way. Only recent experiments (on medium and heavy nuclei) of some significance for the understanding of the structure of the nucleus are reviewed
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.
Project on comparison of structural parameters and electron density maps of oxalic acid dihydrate
Coppens, Philip; Dam, J.; Harkema, Sybolt; Feil, D.
1984-01-01
Results obtained from four X-ray and five neutron data sets collected under a project sponsored by the Commission on Charge, Spin and Momentum Densities are analyzed by comparison of thermal parameters, positional parameters and X - N electron density maps. Three sets of theoretical calculations are
DEFF Research Database (Denmark)
Hedegård, Erik D.; Knecht, Stefan; Kielberg, Jesper Skau
2015-01-01
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation...... effects in multiconfigurational electronic structure problems....
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 ...
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
International Nuclear Information System (INIS)
Ren, Y.; Kaye, S.M.; Mazzucato, E.; Guttenfelder, W.; Bell, R.E.; Domier, C.W.; LeBlanc, B.P.; Lee, K.C.; Luhmann, N.C. Jr.; Smith, D.R.; Yuh, H.
2011-01-01
In this letter we report the first clear experimental observation of density gradient stabilization of electron temperature gradient driven turbulence in a fusion plasma. It is observed that longer wavelength modes, k (perpendicular) ρ s ∼< 10, are most stabilized by density gradient, and the stabilization is accompanied by about a factor of two decrease in the plasma effective thermal diffusivity.
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.
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.
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.
Seino, Junji; Kageyama, Ryo; Fujinami, Mikito; Ikabata, Yasuhiro; Nakai, Hiromi
2018-06-01
A semi-local kinetic energy density functional (KEDF) was constructed based on machine learning (ML). The present scheme adopts electron densities and their gradients up to third-order as the explanatory variables for ML and the Kohn-Sham (KS) kinetic energy density as the response variable in atoms and molecules. Numerical assessments of the present scheme were performed in atomic and molecular systems, including first- and second-period elements. The results of 37 conventional KEDFs with explicit formulae were also compared with those of the ML KEDF with an implicit formula. The inclusion of the higher order gradients reduces the deviation of the total kinetic energies from the KS calculations in a stepwise manner. Furthermore, our scheme with the third-order gradient resulted in the closest kinetic energies to the KS calculations out of the presented functionals.
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.
Micro-Valences: Affective valence in neutral everyday objects
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...
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
Schmitz, O.; Beigman, I. L.; Vainshtein, L. A.; Schweer, B.; Kantor, M.; Pospieszczyk, A.; Xu, Y.; Krychowiak, M.; Lehnen, M.; Samm, U.; Unterberg, B.
2008-01-01
Beam emission spectroscopy on thermal helium is used at the TEXTOR tokamak as a reliable method to obtain radial profiles of electron temperature T-e(r, t) and electron density ne(r, t). In this paper the experimental realization of this method at TEXTOR and the status of the atomic physics employed
Influence of carrier density on the electronic cooling channels of bilayer graphene
Limmer, T.; Houtepen, A.J.; Niggebaum, A.; Tautz, R.; Da Como, E.
2011-01-01
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
Czech Academy of Sciences Publication Activity Database
Zelinka, Jiří; Oral, Martin; Radlička, Tomáš
2015-01-01
Roč. 21, S4 (2015), s. 246-251 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : electron optical system * calculations of current density Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015
On extending Kohn-Sham density functionals to systems with fractional number of electrons.
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.
Institute of Scientific and Technical Information of China (English)
刘承东
2001-01-01
According to the Aufbau build-up principle and the order of filling atomic orbits, the valence electron configuration of ground state atoms of the d-block transition elements seems only to be (n-1) dx-2ns2(x here denotes the number of the electron in (n-1) d and ns orbits). But the result of the spectra test shows that the atomic electron structure of the d-block transition elements also has the configurations (n-1) dx-1 ns1 and (n-1) dx nso. These two types of electron configurations are usually considered as "out of the ordinary". In addition, the another important phenomenon is that the electronic structure of the atoms for all of the elements can not attain the configuration (n-1)d6 ns1. The reasons why these exceptional electron configurations can be formed and why the configuration (n-1) d 6 ns1 can not exist are not properly understood and at present no theory of the many-electron atom structure is entirely satisfactory[1-7]. For this, it seems that the theoretical difficulty lies in accounting for the diversification of electron configurations and for the non-existence of configuration (n-1) d6 ns1 as we did not pay more attention to the control effect of symmetry principle in atom structure. We know that the stability of a mass system depends on the mechanics conservation law in the system and each conservation law is always relative to the invariance of the certain symmetry. In atom structure, the main interaction is the electromagnetic interaction. So the stability of atom structure system must be bounded up with the symmetry of the electromagnetic interaction in the atom system. The direct expression of this interconnection is that,when the electrons are allotted to the orbits with energy equivalent or close to one another in many-electron atoms, they would always distribute themselves in such a way that there is a relative highest symmetry configuration. That is to say, the way of the distribution of electrons(include electron spin states) in orbits is
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.
Influence of carrier density on the electronic cooling channels of bilayer graphene
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.
International Nuclear Information System (INIS)
Gudur, Madhu Sudhan Reddy; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang
2014-01-01
MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm’s accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2 × 10 −4 ), 283 for the intensity approach (p = 2 × 10 −6 ) and 282
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)
Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations
Gupta, M.; Singh, D. J.; Gupta, R.
2005-03-01
The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.
Chemical bonding in view of electron charge density and kinetic energy density descriptors.
Jacobsen, Heiko
2009-05-01
Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. 2008 Wiley Periodicals, Inc.
Energy Technology Data Exchange (ETDEWEB)
Hiraki, N; Nakamura, K; Nakamura, Y; Itoh, S [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics
1981-04-01
The temporal evolution of the electron temperature and density are measured in a turbulent heating experiment in TRIAM-1. Skin-like profiles of the electron temperature and density are clearly observed. The anomality in the electrical resistivity of the plasma in this skin-layer is estimated, and the plasma heating in this skin-layer is regarded as being due to anomalous joule heating arising from this anomalous resistivity. The ratio of drift velocity to electron thermal velocity in the layer is also calculated, and it is shown that the conditions needed to make the current-driven ion-acoustic instability triggerable are satisfied.
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.
A theoretical-electron-density databank using a model of real and virtual spherical atoms.
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.
Measurement of electron density profiles by soft X-ray tomography on the RTP tokamak
Energy Technology Data Exchange (ETDEWEB)
Cruz, D.F. da; Donne, A.J.H.; Lyadina, E.S.; Rutteman, R.H.; Tanzi, C.P. [FOM-Instituut voor Plasmafysica, Rijnhuizen (Netherlands)
1993-12-31
Tomographic diagnosis of the soft x-ray emissivity profile is a powerful method for studying several plasma parameters. The x-ray emissivity is a complicated function of plasma quantities like the electron density and temperature, and the impurity content in the plasma. These quantities can be studied separately provided that information is available on the remaining parameters. Soft x-ray emissivity profiles have already been used successfully in other machines to determine local values of impurity densities and the effective charge Z{sub eff}. In the RTP tokamak the electron density profile has been inferred from a modelling of the x-ray emissivity in situations where information is available on the electron temperature profile, the value of Z{sub eff}, and the relative proportion of the impurities. The method can be useful for the study of hollow density profiles that cannot be properly reconstructed by Abel inversion of interferometer or reflectometer data. (author) 7 refs., 2 figs.
Measurement of electron density profiles by soft X-ray tomography on the RTP tokamak
International Nuclear Information System (INIS)
Cruz, D.F. da; Donne, A.J.H.; Lyadina, E.S.; Rutteman, R.H.; Tanzi, C.P.
1993-01-01
Tomographic diagnosis of the soft x-ray emissivity profile is a powerful method for studying several plasma parameters. The x-ray emissivity is a complicated function of plasma quantities like the electron density and temperature, and the impurity content in the plasma. These quantities can be studied separately provided that information is available on the remaining parameters. Soft x-ray emissivity profiles have already been used successfully in other machines to determine local values of impurity densities and the effective charge Z eff . In the RTP tokamak the electron density profile has been inferred from a modelling of the x-ray emissivity in situations where information is available on the electron temperature profile, the value of Z eff , and the relative proportion of the impurities. The method can be useful for the study of hollow density profiles that cannot be properly reconstructed by Abel inversion of interferometer or reflectometer data. (author) 7 refs., 2 figs
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.)
Probing the Milky Way electron density using multi-messenger astronomy
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.
International Nuclear Information System (INIS)
Noriega-Crespo, A.; Bohm, K.H.; Raga, A.C.
1990-01-01
The observable spatial electron density and temperature distributions for series of simple bow shock models, which are of special interest in the study of Herbig-Haro (H-H) objects are computed. The spatial electron density and temperature distributions are derived from forbidden line ratios. It should be possible to use these results to recognize whether an observed electron density or temperature distribution can be attributed to a bow shock, as is the case in some Herbig-Haro objects. As an example, the empirical and predicted distributions for H-H 1 are compared. The predicted electron temperature distributions give the correct temperature range and they show very good diagnostic possibilities if the forbidden O III (4959 + 5007)/4363 wavelength ratio is used. 44 refs
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.
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.
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.
Using Fe XXII to Determine the Electron Density of Stellar Coronae
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.
NATO Advanced Study Institute on Electron and Magnetization Densities in Molecules and Crystals
1980-01-01
The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International Sch...
Bayesian electron density inference from JET lithium beam emission spectra using Gaussian processes
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.
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)
Electron mobility in supercritical pentanes as a function of density and temperature
International Nuclear Information System (INIS)
Itoh, Kengo; Nakagawa, Kazumichi; Nishikawa, Masaru
1988-01-01
The excess electron mobility in supercritical n-, iso- and neopentane was measured isothermally as a function of density. The density-normalized mobility μN in all three isomers goes through a minimum at a density below the respective critical densities, and the mobility is quite temperature-dependent in this region, then goes through a minimum. The μN behavior around the minimum in n-pentane is well accounted for by the Cohen-Lekner model with the structure factor S(K) estimated from the speed of sound, while that in iso- and neopentane is not. (author)
DEFF Research Database (Denmark)
Bertelli, N.; Balakin, A.A.; Westerhof, E.
2010-01-01
are estimated in a vacuum beam propagation between the edge density layer and the EC resonance absorption layer. Consequences on the EC beam propagation are investigated by using a simplified model in which the density fluctuations are described by a single harmonic oscillation. In addition, quasi......A numerical analysis of the electron cyclotron (EC) wave beam propagation in the presence of edge density fluctuations by means of a quasi-optical code [Balakin A. A. et al, Nucl. Fusion 48 (2008) 065003] is presented. The effects of the density fluctuations on the wave beam propagation...
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.
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.
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.
International Nuclear Information System (INIS)
Molchanov, V.N.; Kazanskij, L.P.; Torchenkova, E.A.; Spitsyn, V.I.
1978-01-01
X-ray electron spectra of some iso- and heteropolymolybdates relating to different structure types are investigated to study electron structure of complex polyoxyion-heteropolyanions. Binding energies of Modsub(5/2) and 01s-electrons in iso- and heteropolycompounds line are measured and their interdependence is detected. The effective charge of oxygen and molybdenum atoms in heteropolymolybdates increases with decreasing a number of external sphere cations per an oxygen atom and a number of Mo=0 multiple bonds
Energy Technology Data Exchange (ETDEWEB)
Osmani, O; Duvenbeck, A; Akcoeltekin, E; Meyer, R; Schleberger, M [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany); Lebius, H [CIMAP, blvd Henri Becquerel, 14070 Caen (France)], E-mail: marika.schleberger@uni-due.de
2008-08-06
In recent experiments the irradiation of insulators of perovskite type with swift (E{approx}100 MeV) heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of these patterns has been suggested as stemming from a highly anisotropic electron density distribution within the bulk. In order to show the relevance of the electron density distribution of the target we present a model calculation for the system Xe{sup 23+} {yields} SrTiO{sub 3} that is known to produce the aforementioned surface modifications. On the basis of the Lindhard model of electronic stopping, we employ highly-resolved ab initio electron density data to describe the conversion of kinetic energy into excitation energy along the ion track. The primary particle dynamics are obtained via integration of the Newtonian equations of motion that are governed by a space- and time-dependent frictional force originating from Lindhard stopping. The analysis of the local electronic stopping power along the ion track reveals a pronounced periodic structure. The periodicity length varies strongly with the particular choice of the polar angle of incidence and is directly correlated to the experimentally observed formation of periodic nanodots at insulator surfaces.
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.
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)
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.
The electron localization as the information content of the conditional pair density
Energy Technology Data Exchange (ETDEWEB)
Urbina, Andres S.; Torres, F. Javier [Universidad San Francisco de Quito (USFQ), Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Química e Ingeniería Química, Diego de Robles y Via Interoceanica, Quito 17-1200-841 (Ecuador); Universidad San Francisco de Quito (USFQ), Instituto de Simulación Computacional (ISC-USFQ), Diego de Robles y Via Interoceanica, Quito 17-1200-841 (Ecuador); Rincon, Luis, E-mail: lrincon@usfq.edu.ec, E-mail: lrincon@ula.ve [Universidad San Francisco de Quito (USFQ), Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Química e Ingeniería Química, Diego de Robles y Via Interoceanica, Quito 17-1200-841 (Ecuador); Universidad San Francisco de Quito (USFQ), Instituto de Simulación Computacional (ISC-USFQ), Diego de Robles y Via Interoceanica, Quito 17-1200-841 (Ecuador); Departamento de Química, Facultad de Ciencias, Universidad de Los Andes (ULA), La Hechicera, Mérida-5101 (Venezuela, Bolivarian Republic of)
2016-06-28
In the present work, the information gained by an electron for “knowing” about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (D{sub KL}) between the same-spin conditional pair probability density and the marginal probability. D{sub KL} is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of D{sub KL} with the number of σ-spin electrons of a system (N{sup σ}), the quantity χ = (N{sup σ} − 1) D{sub KL}f{sub cut} is introduced as a general descriptor that allows the quantification of the electron localization in the space. f{sub cut} is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions.
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
Variational and robust density fitting of four-center two-electron integrals in local metrics
Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Høst, Stinne; Salek, Paweł
2008-09-01
Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.
Compression of a mixed antiproton and electron non-neutral plasma to high densities
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.
Electron density and temperature in NIO1 RF source operated in oxygen and argon
Barbisan, M.; Zaniol, B.; Cavenago, M.; Pasqualotto, R.; Serianni, G.; Zanini, M.
2017-08-01
The NIO1 experiment, built and operated at Consorzio RFX, hosts an RF negative ion source, from which it is possible to produce a beam of maximum 130 mA in H- ions, accelerated up to 60 kV. For the preliminary tests of the extraction system the source has been operated in oxygen, whose high electronegativity allows to reach useful levels of extracted beam current. The efficiency of negative ions extraction is strongly influenced by the electron density and temperature close to the Plasma Grid, i.e. the grid of the acceleration system which faces the source. To support the tests, these parameters have been measured by means of the Optical Emission Spectroscopy diagnostic. This technique has involved the use of an oxygen-argon mixture to produce the plasma in the source. The intensities of specific Ar I and Ar II lines have been measured along lines of sight close to the Plasma Grid, and have been interpreted with the ADAS package to get the desired information. This work will describe the diagnostic hardware, the analysis method and the measured values of electron density and temperature, as function of the main source parameters (RF power, pressure, bias voltage and magnetic filter field). The main results show that not only electron density but also electron temperature increase with RF power; both decrease with increasing magnetic filter field. Variations of source pressure and plasma grid bias voltage appear to affect only electron temperature and electron density, respectively.
Electronic Structures of Strained InAs x P1-x by Density Functional Theory.
Lee, Seung Mi; Kim, Min-Young; Kim, Young Heon
2018-09-01
We investigated the effects of strain on the electronic structures of InAsxP1-x using quantum mechanical density functional theory calculations. The electronic band gap and electron effective mass decreased with the increase of the uniaxial tensile strain along the [0001] direction of wurtzite InAs0.75P0.25. Therefore, faster electron movements are expected. These theoretical results are in good agreement with the experimental measurements of InAs0.75P0.25 nanowire.
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)
International Nuclear Information System (INIS)
Pavlov, R.L.; Pavlov, L.I.; Raychev, P.P.; Garistov, V.P.; Dimitrova-Ivanovich, M.
2002-01-01
The matrix elements and expectation values of the hyperfine interaction operators are presented in a form suitable for numerical implementation in density matrix methods. The electron-nuclear spin-spin (dipolar and contact) interactions are considered, as well as the interaction between nuclear spin and electron-orbital motions. These interactions from the effective Breit-Pauli Hamiltonian determine the hyperfine structure in ESR spectra and contribute to chemical shifts in NMR. Applying the Wigner-Eckart theorem in the irreducible tensor-operator technique and the spin-space separation scheme, the matrix elements and expectation values of these relativistic corrections are expressed in analytical form. The final results are presented as products, or sums of products, of factors determined by the spin and (or) angular momentum symmetry and a spatial part determined by the action of the symmetrized tensor-operators on the normalized matrix or function of the spin or charge distribution.
Measuring the Density of a Molecular Cluster Injector via Visible Emission from an Electron Beam
Energy Technology Data Exchange (ETDEWEB)
Lundberg, D. P.; Kaita, R.; Majeski, R. M.; Stotler, D. P.
2010-06-28
A method to measure the density distribution of a dense hydrogen gas jet is pre- sented. A Mach 5.5 nozzle is cooled to 80K to form a flow capable of molecular cluster formation. A 250V, 10mA electron beam collides with the jet and produces Hα emission that is viewed by a fast camera. The high density of the jet, several 10^{16}cm^{-3}, results in substantial electron depletion, which attenuates the H_{α} emission. The attenuated emission measurement, combined with a simplified electron-molecule collision model, allows us to determine the molecular density profile via a simple iterative calculation.
Hydride vapor phase GaN films with reduced density of residual electrons and deep traps
International Nuclear Information System (INIS)
Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.; Yugova, T. G.; Cox, H.; Helava, H.; Makarov, Yu.; Usikov, A. S.
2014-01-01
Electrical properties and deep electron and hole traps spectra are compared for undoped n-GaN films grown by hydride vapor phase epitaxy (HVPE) in the regular process (standard HVPE samples) and in HVPE process optimized for decreasing the concentration of residual donor impurities (improved HVPE samples). It is shown that the residual donor density can be reduced by optimization from ∼10 17 cm −3 to (2–5) × 10 14 cm −3 . The density of deep hole traps and deep electron traps decreases with decreased donor density, so that the concentration of deep hole traps in the improved samples is reduced to ∼5 × 10 13 cm −3 versus 2.9 × 10 16 cm −3 in the standard samples, with a similar decrease in the electron traps concentration
Aishima, Jun; Russel, Daniel S; Guibas, Leonidas J; Adams, Paul D; Brunger, Axel T
2005-10-01
Automatic fitting methods that build molecules into electron-density maps usually fail below 3.5 A resolution. As a first step towards addressing this problem, an algorithm has been developed using an approximation of the medial axis to simplify an electron-density isosurface. This approximation captures the central axis of the isosurface with a graph which is then matched against a graph of the molecular model. One of the first applications of the medial axis to X-ray crystallography is presented here. When applied to ligand fitting, the method performs at least as well as methods based on selecting peaks in electron-density maps. Generalization of the method to recognition of common features across multiple contour levels could lead to powerful automatic fitting methods that perform well even at low resolution.
Reassessment of the electron density in Cu2O using γ-ray diffraction.
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.
Time-dependent density functional theory for many-electron systems interacting with cavity photons.
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.
Assembling phosphorene flexagons for 2D electron-density-guided nanopatterning and nanofabrication.
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.
Energy Technology Data Exchange (ETDEWEB)
Wittig, Georg; Karger, Oliver S.; Knetsch, Alexander [Institute of Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); Xi, Yunfeng; Deng, Aihua; Rosenzweig, James B. [Particle Beam Physics Laboratory, UCLA, Los Angeles, CA 90095 (United States); Bruhwiler, David L. [RadiaSoft LLC, Boulder, CO 80304 (United States); RadiaBeam Technologies LLC (United States); Smith, Jonathan [Tech-X UK Ltd, Daresbury, Cheshire WA4 4FS (United Kingdom); Sheng, Zheng-Ming; Jaroszynski, Dino A.; Manahan, Grace G. [Physics Department, SUPA, University of Strathclyde, Glasgow G4 0NG (United Kingdom); Hidding, Bernhard [Institute of Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); Physics Department, SUPA, University of Strathclyde, Glasgow G4 0NG (United Kingdom)
2016-09-01
We discuss considerations regarding a novel and robust scheme for optically triggered electron bunch generation in plasma wakefield accelerators [1]. In this technique, a transversely propagating focused laser pulse ignites a quasi-stationary plasma column before the arrival of the plasma wake. This localized plasma density enhancement or optical “plasma torch” distorts the blowout during the arrival of the electron drive bunch and modifies the electron trajectories, resulting in controlled injection. By changing the gas density, and the laser pulse parameters such as beam waist and intensity, and by moving the focal point of the laser pulse, the shape of the plasma torch, and therefore the generated trailing beam, can be tuned easily. The proposed method is much more flexible and faster in generating gas density transitions when compared to hydrodynamics-based methods, and it accommodates experimentalists needs as it is a purely optical process and straightforward to implement.
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.
International Nuclear Information System (INIS)
Nam, Y. U.; Chung, J.
2010-01-01
A 280 GHz single-channel horizontal millimeter-wave interferometer system has been installed for plasma electron density measurements on the Korea Superconducting Tokamak Advanced Research (KSTAR) device. This system has a triangular beam path that does not pass through the plasma axis due to geometrical constraints in the superconducting tokamak. The term line density on KSTAR has a different meaning from the line density of other tokamaks. To estimate the peak density and the mean density from the measured line density, information on the position of the plasma is needed. The information has been calculated from tangentially viewed visible images using the toroidal symmetry of the plasma. Interface definition language routines have been developed for this purpose. The calculated plasma position data correspond well to calculation results from magnetic analysis. With the position data and an estimated plasma profile, the peak density and the mean density have been obtained from the line density. From these results, changes of plasma density themselves can be separated from effects of the plasma movements, so they can give valuable information on the plasma status.
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.
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
Method of measuring the current density distribution and emittance of pulsed electron beams
International Nuclear Information System (INIS)
Schilling, H.B.
1979-07-01
This method of current density measurement employs an array of many Faraday cups, each cup being terminated by an integrating capacitor. The voltages of the capacitors are subsequently displayed on a scope, thus giving the complete current density distribution with one shot. In the case of emittance measurements, a moveable small-diameter aperture is inserted at some distance in front of the cup array. Typical results with a two-cathode, two-energy electron source are presented. (orig.)
Electron density and temperature profile diagnostics for C-2 field reversed configuration plasmas
Energy Technology Data Exchange (ETDEWEB)
Deng, B. H.; Kinley, J. S.; Schroeder, J. [Tri Alpha Energy, Inc., Rancho Santa Margarita, California 92688 (United States)
2012-10-15
The 9-point Thomson scattering diagnostic system for the C-2 field reversed configuration plasmas is improved and the measured electron temperature profiles are consistent with theoretical expectations. Rayleigh scattering revealed a finite line width of the ruby laser emission, which complicates density calibration. Taking advantage of the plasma wobble motion, density profile reconstruction accuracy from the 6-chord two-color CO{sub 2}/HeNe interferometer data is improved.
Electronic structure of MnSi : The role of electron-electron interactions
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
Electronic structure of MnSi: The role of electron-electron interactions
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
Behaviour of the electron density near an impurity with exchange and correlation
International Nuclear Information System (INIS)
Adawi, I.; Godwin, V.E.
1982-09-01
The behaviour of the electron density n(r) and potential energy V(r) near an impurity of charge Z is studied in the linear response theory of metals with exchange and correlation. The leading two terms in nsub(odd)(r) and the first three terms in Vsub(odd)(r) are the same as in the Lindhard theory, but corrections appear in the higher terms of the odd powers expansions of these functions. In all quantum linear response theories, the derivative n'(0)=-2Zn 0 /a 0 where n 0 is the free electron gas density and a 0 is the Bohr radius. (author)
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...
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.
Simultaneous measurement of line electron density and Faraday rotation in the ISX-B tokamak
International Nuclear Information System (INIS)
Hutchinson, D.P.; Ma, C.H.; Staats, P.A.; Vander Sluis, K.L.
1981-01-01
A new diagnostic system utilizing a submillimetre-wave, phase-modulated polarimeter/interferometer has been used to simultaneously measure the time evolution of the line-averaged electron density and poloidal field-induced Faraday rotation in the ISX-B tokamak. The measurements, performed along four chords of the plasma column, have been correlated with poloidal field changes associated with a ramp in the Ohmic-heating current and by neutral-beam injection. These are the first simultaneous measurements of line electron density and Faraday rotation to be made along a chord of submillimetre laser beam in a tokamak plasma. (author)
Study on intense relativistic electron beam propagation in a low density collisionless plasma
International Nuclear Information System (INIS)
Korenev, S.A.; Rubin, N.B.; Khodataev, K.V.
1982-01-01
The results of investigations into the increase in effectivity of transport of an intensive relativistic electron beam (IREB) in a collisionless plasma of low density are presented. The electron beam with the current of 1.5 kA, energy of 300 keV, radius of 1.5 cm is in ected into a plasma channel 180 cm long which is a metallic cylinder covered with a biniplast layer from inside 0.5 cm thickness on which there is a metallic net from the vacuum side. Plasma production is carried out during the supply of voltage pulse to the net. A condition of the optimum IREB distribution is found. It is sohwn that self-focusing IREB transport in plasma of low density can be effective if equilibrium conditions are carried out in plasma with the concentration of electrons less (or equal) to the concentration of electrons in a beam
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)
Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.
Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter
2015-05-21
Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.
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.
Dynamics of the spatial electron density distribution of EUV-induced plasmas
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.
Detection of an electron beam in a high density plasma via an electrostatic probe
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.
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)
Interplanetary Type III Bursts and Electron Density Fluctuations in the Solar Wind
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.
Electrons of high perpendicular energy in the low-density regime of Tokamaks
International Nuclear Information System (INIS)
Bornatici, M.; Engelmann, F.
1978-01-01
Effects due to instabilities excited in the low-density regime of tokamaks by runaway electrons via the cyclotron resonance ω+Ω=kV along with the formation of a positive slope in the runaway distribution are considered. Conditions for the production of electrons of high perpendicular energy and their trapping in toroidal field ripples, leading to liner damage, are discussed and found to be rather stringent. Fairly good agreement with the experiments is found
Cooling of high-density and power electronics by means of heat pipes
International Nuclear Information System (INIS)
Hubbeling, L.
1980-06-01
This report describes how heat pipes can be used for cooling modern electronic equipment, with numerous advantages over air-cooled systems. A brief review of heat-pipe properties is given, with a detailed description of a functioning prototype. This is a single-width CAMAC unit containing high-density electronic circuits cooled by three heat pipes, and allowing a dissipation of over 120 W instead of the normal maximum of 20 W. (orig.)
Electron temperature and density relaxations during internal disruptions in TFR Tokamak plasmas
International Nuclear Information System (INIS)
Enriques, L.; Sand, F.
1977-01-01
Several diagnostics (soft X-ray, Thompson scattering, high frequency waves, and vacuum ultraviolet spectroscopy) have been used on TFR Tokamak plasmas in order to show that the soft X-ray relaxations are mainly due to electron temperature relaxations, with only small variations of the electron density. Values of ΔTsub(eo)/Tsub(eo) up to 17% and of Δnsub(eo)/nsub(eo) of a few % or less have been measured. (author)
Electron temperature and density relaxations during internal disruptions in TFR Tokamak plasmas
International Nuclear Information System (INIS)
1976-07-01
Several diagnostics (soft X-ray, Thomson scattering, high frequency waves, and vacuum ultraviolet spectroscopy) have been used on TFR Tokamak plasmas in order to show that the soft X-ray relaxations are mainly due to electron temperature relaxations, with only small variations of the electron density. Values of ΔTsub(e0)/Tsub(e0) up to 17% and of Δnsub(e0)/nsub(e0) of a few % or less have been measured
Mechanisms of the electron density depletion in the SAR arc region
A. V. Pavlov
1996-01-01
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 i...
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.
Electron temperature and density profiles measurement in the TJ-1 tokamak by Thomson scattering
International Nuclear Information System (INIS)
Pardo, C.; Zurro, B.
1986-01-01
Electron temperature and density profiles of ohmically heated hydrogen plasmas in the TJ-1 tokamak have been measured by Thomson scattering. The temperature profile peaks sharply in the central region while the density profile is very flat. Temperature values between 100 and 390 eV have been measured for densities in the range of 5.10 12 to 2.6.10 13 cm -3 . Parameters characterizing TJ-1 plasma, such as confinement times Z eff , have been deduced from experimental data. Energy confinement times are compared with experimental scaling laws. (author)
Electron number density profiles derived from radio occultation on the CASSIOPE spacecraft
DEFF Research Database (Denmark)
Shume, E. B.; Vergados, P.; Komjathy, A.
2017-01-01
This paper presents electron number density profiles derived from high resolution Global Positioning System (GPS) radio occultation (RO) observations performed using the Enhanced Polar Outflow Probe (e-POP) payload on the high inclination CAScade, Smallsat and IOnospheric Polar Explorer (CASSIOPE...... good agreement with density profiles estimated from ionosonde data, measured over nearby stations to the latitude and longitude of the RO tangent points, (2) in good agreement with density profiles inferred from GPS RO measured by the Constellation Observing System for Meteorology, Ionosphere...
2D electron density profile measurement in tokamak by laser-accelerated ion-beam probe.
Chen, Y H; Yang, X Y; Lin, C; Wang, L; Xu, M; Wang, X G; Xiao, C J
2014-11-01
A new concept of Heavy Ion Beam Probe (HIBP) diagnostic has been proposed, of which the key is to replace the electrostatic accelerator of traditional HIBP by a laser-driven ion accelerator. Due to the large energy spread of ions, the laser-accelerated HIBP can measure the two-dimensional (2D) electron density profile of tokamak plasma. In a preliminary simulation, a 2D density profile was reconstructed with a spatial resolution of about 2 cm, and with the error below 15% in the core region. Diagnostics of 2D density fluctuation is also discussed.
DEFF Research Database (Denmark)
Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas
2009-01-01
Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....
Study on electron density and average degree of ionization for the non-ideal argon plasmas
International Nuclear Information System (INIS)
Jing Ming; Huang Hua; Zhou Yisu; Wang Caixia
2008-01-01
Electron density and average degree of ionization of the non-ideal argon plasmas under different plasma temperature and density are calculated by using SHM model. It comes to a conclusion that the average degree of ionization is less than 0.5 for the non-ideal argon plasmas at temperature T=2.0eV and plasma density ρ=(0.01-0.5)g·cm -3 , and the average degree of ionization is reduced with the increase of plasma density ρ. This indicates that the non-ideal argon plasma has a very low degree of ionization so that most argon has not been ionized. In addition, the discussion on the ionization decrease with the increase of plasma density ρ is given. (authors)
International Nuclear Information System (INIS)
Bertelli, N; Balakin, A A; Westerhof, E; Garcia, O E; Nielsen, A H; Naulin, V
2010-01-01
A numerical analysis of the electron cyclotron (EC) wave beam propagation in the presence of edge density fluctuations by means of a quasi-optical code [Balakin A. A. et al, Nucl. Fusion 48 (2008) 065003] is presented. The effects of the density fluctuations on the wave beam propagation are estimated in a vacuum beam propagation between the edge density layer and the EC resonance absorption layer. Consequences on the EC beam propagation are investigated by using a simplified model in which the density fluctuations are described by a single harmonic oscillation. In addition, quasi-optical calculations are shown by using edge density fluctuations as calculated by two-dimensional interchange turbulence simulations and validated with the experimental data [O. E. Garcia et al, Nucl. Fusion 47 (2007) 667].
Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi
2010-02-28
Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.
International Nuclear Information System (INIS)
Burry, R.W.
1982-01-01
The distribution of electron microscopic autoradiographic grains over neurons in cerebellar cultures incubated with [ 3 H]gamma-aminobutyric acid ([ 3 H]GABA) was examined. With the unit density method of grain analysis, the number of grains over each structure was tested against the total grain density for the entire section. If an individual structure has a grain density higher than the expected grain density, it is considered one of the group of heavily labeled structures. The expected grain density for each structure is calculated based on the area for that structure, the total grain density and the Poisson distribution. A different expected grain density can be calculated for any P value required. The method provides an adequate population of structures for morphological analysis but excludes weakly labeled structures and thus may underestimate the number of labeled structures. The unit density method of grain analysis showed, as expected, a group of cell bodies and synapses that was labeled heavily. Cultures incubated with other [ 3 H]amino acids did not have any heavily labeled synaptic elements. In addition, serial section analysis of sections showed that synapses heavily labeled with [ 3 H]GABA are seen in adjacent sections. The advantage of the unit density method of grain analysis is that it can be used to separate two groups of metabolically different neurons even when no morphological differences are present. (Auth.)
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
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
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
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 N_{2} and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O^{+}(^{4}S 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
Electronic properties of T graphene-like C-BN sheets: A density functional theory study
Majidi, R.
2015-11-01
We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.
Electronic Transport Behaviors due to Charge Density Waves in Ni-Nb-Zr-H Glassy Alloys
Fukuhara, Mikio; Umemori, Yoshimasa
2013-11-01
The amorphous Ni-Nb-Zr-H glassy alloy containing subnanometer-sized icosahedral Zr5 Nb5Ni3 clusters exhibited four types of electronic phenomena: a metal/insulator transition, an electric current-induced voltage oscillation (Coulomb oscillation), giant capacitor behavior and an electron avalanche with superior resistivity. These findings could be excluded by charge density waves that the low-dimensional component of clusters, in which the atoms are lined up in chains along the [130] direction, plays important roles in various electron transport phenomena.
Electron acceleration by a radially polarized laser pulse during ionization of low density gases
Directory of Open Access Journals (Sweden)
Kunwar Pal Singh
2011-03-01
Full Text Available The acceleration of electrons by a radially polarized intense laser pulse has been studied. The axial electric field of the laser is responsible for electron acceleration. The axial electric field increases with decreasing laser spot size; however, the laser pulse gets defocused sooner for smaller values and the electrons do not experience high electric field for long, reducing the energy they can reach. The electron remains confined in the electric field of the laser for longer and the electron energy peaks for the normalized laser spot size nearly equal to the normalized laser intensity parameter. Electron energy peaks for initial laser phase ϕ_{0}=π due to accelerating laser phase and decreases with transverse initial position of the electrons. The energy and angle of the emittance spectrum of the electrons generated during ionization of krypton and argon at low densities have been obtained and a right choice of laser parameters has been suggested to obtain high energy quasimonoenergetic collimated electron beams. It has been found that argon is more suitable than krypton to obtain high energy electron beams due to higher ionization potential of inner shells for the former.
Measuring Density Profiles of Electrons and Heavy Particles in a Stable Axially Blown Arc
Carstensen, J.; Stoller, P.; Galletti, B.; Doiron, C. B.; Sokolov, A.
2017-08-01
Two-color spatial carrier wave interferometry employing pulsed 532- and 671-nm lasers is used to measure the electron-density and heavy-particle-density profiles in the stagnation point of a stable, axially blown arc in argon for currents of 50 to 200 A and stagnation point pressures of 0.2 to 16 bar. This technique takes advantage of the fact that the free-electron contribution to the refractive index depends strongly on the wavelength, while that of the heavy particles does not. The high spatial resolution achieved allows the hot core of the arc to be readily distinguished from the surrounding boundary layer. A custom-built test device is used to ensure flow conditions that lead to a stable, axisymmetric arc; this permits the reconstruction of the density and temperature profiles using a single projection (interferometric image) of the refractive-index distribution through the arc (at two wavelengths). The arc radius determined from the heavy-particle density decreases with increasing stagnation pressure and increases with the current. These measurements are in good agreement with a simple axially blown arc model taking into account Ohmic heating, radiation losses, and enthalpy flow for core temperatures of approximately 16 500 K. The measured electron density at the center of the arc agrees well with a prediction based on local thermodynamic equilibrium.
A new interferometry-based electron density fluctuation diagnostic on Alcator C-Moda)
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.
Proposed non-interferometric FIR electron density measuring scheme for Tokamaks
Energy Technology Data Exchange (ETDEWEB)
Dodel, G; Kunz, W [Stuttgart Univ. (TH) (Germany, F.R.). Inst. fuer Plasmaforschung
1979-08-01
Extension of FIR polarimetry to electron density measurements in Tokamaks is suggested as a possible alternative for devices in which FIR interferometry is not applicable or difficult to handle due to reduced accessibility or strong mechanical vibrations. The method is numerically simulated. The relative experimental simplicity compared with interferometry has to be paid for with symmetry assumptions which enter into the evaluation process.
van Abbema, Joanne K.; van Goethem, Marc-Jan; Greuter, Marcel J. W.; van der Schaaf, Arjen; Brandenburg, Sytze; van der Graaf, Emiel R.
2015-01-01
Radiotherapy and particle therapy treatment planning require accurate knowledge of the electron density and elemental composition of the tissues in the beam path to predict the local dose deposition. We describe a method for the analysis of dual energy computed tomography (DECT) images that provides
Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team
2015-03-01
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).
Microwave reflectrometry for electron density measurements in the TJ-1 tokamak plasma
International Nuclear Information System (INIS)
Anabitarte, E.; Bustamante, E.G.; Calderon, M.A.G.; Vegas, A.
1986-01-01
A study about microwave reflectometry to measure the outside profile of the electron plasma density on tokamak TJ-1 is presented. It is also presented the condition of applicability of this method after the characteristic parameters of the plasma and its resolution. The simulation of the plasma in laboratory by means of a metallic mirror causes the whole characterization of the reflectometer. (author)
Efficient k⋅p method for the calculation of total energy and electronic density of states
Iannuzzi, Marcella; Parrinello, Michele
2001-01-01
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells
DEFF Research Database (Denmark)
Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif
2008-01-01
The effective atomic number, Z(eff), the effective electron density, N-el, and kerma have been calculated for some fatty acids and carbohydrates for photon interaction in the extended energy range from 1 keV to 100 GeV using an accurate database of photon-interaction cross sections and the WinXCo...
2010-07-01
http://www.iono.noa.gr/ElectronDensity/EDProfile.php The web service has been developed with the following open source tools: a) PHP , for the... MySQL for the database, which was based on the enhancement of the DIAS database. Below we present some screen shots to demonstrate the functionality
Electron density in reasonably real metallic surfaces, including interchange and correlation effects
International Nuclear Information System (INIS)
Moraga, L.A.; Martinez, G.
1981-01-01
By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt
Influence of the curve density relative electron in dosimetry clinic in treatments stereo tactics
International Nuclear Information System (INIS)
Moreno Saiz, C.; Benitez Villegas, E. M.; Casado Villalon, F. J.; Parra Osorio, V.; Bodineau Gil, C.; Garcia Pareja, S.
2013-01-01
The objective of this study is to analyze the difference between clinical dosimetry in the treatments with radiosurgery and stereotactic radiotherapy fractional obtained from the relative Electron density curve (Schneider 1996) tabulated and provided with the scanner's radiation therapy. (Author)
Construction of New Electronic Density Functionals with Error Estimation Through Fitting
DEFF Research Database (Denmark)
Petzold, V.; Bligaard, T.; Jacobsen, K. W.
2012-01-01
We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases with up to a few hundred entries allow for u...
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.
Blanch, E.; Altadill, D.
2009-04-01
Geomagnetic storms disturb the quiet behaviour of the ionosphere, its electron density and the electron density peak height, hmF2. Many works have been done to predict the variations of the electron density but few efforts have been dedicated to predict the variations the hmF2 under disturbed helio-geomagnetic conditions. We present the results of the analyses of the F2 layer peak height disturbances occurred during intense geomagnetic storms for one solar cycle. The results systematically show a significant peak height increase about 2 hours after the beginning of the main phase of the geomagnetic storm, independently of both the local time position of the station at the onset of the storm and the intensity of the storm. An additional uplift is observed in the post sunset sector. The duration of the uplift and the height increase are dependent of the intensity of the geomagnetic storm, the season and the local time position of the station at the onset of the storm. An empirical model has been developed to predict the electron density peak height disturbances in response to solar wind conditions and local time which can be used for nowcasting and forecasting the hmF2 disturbances for the middle latitude ionosphere. This being an important output for EURIPOS project operational purposes.
Electron density and temperature determination in a Tokamak plasma using light scattering
International Nuclear Information System (INIS)
Perez-Navarro Gomez, A.; Zurro Hernandez, B.
1976-01-01
A theoretical foundation review for light scattering by plasmas is presented. Furthemore, a review of the experimental methods for electron density and temperature measurements, with spatial and time resolution, is included in a Tokamak plasma using spectral analysis of the scattered radiation. (author) [es
Electron density and temperature determination in a Tokamak plasma using light scattering
International Nuclear Information System (INIS)
Perez-Navarro Gomerz, A.; Zurro Hernandez, B.
1976-01-01
A theoretical foundation review for light scattering by plasmas is presented. Furthermore, we have included a review of the experimental methods for electron density and temperature measurements, with spatial and time resolution, in a Tokamak plasma using spectral analysis of the scattered radiation. (Author) 13 refs
Yamanaka, Takamitsu; Nakamoto, Yuki; Ahart, Muhtar; Mao, Ho-kwang
2018-04-01
Electron density distributions of PbTi O3 , BaTi O3 , and SrTi O3 were determined by synchrotron x-ray powder diffraction up to 55 GPa at 300 K and ab initio quantum chemical molecular orbital (MO) calculations, together with a combination of maximum entropy method calculations. The intensity profiles of Bragg peaks reveal split atoms in both ferroelectric PbTi O3 and BaTi O3 , reflecting the two possible positions occupied by the Ti atom. The experimentally obtained atomic structure factor was used for the determination of the deformation in electron density and the d-p-π hybridization between dx z (and dy z) of Ti and px (and py) of O in the Ti-O bond. Ab initio MO calculations proved the change of the molecular orbital coupling and of Mulliken charges with a structure transformation. The Mulliken charge of Ti in the Ti O6 octahedron increased in the ionicity with increasing pressure in the cubic phase. The bonding nature is changed with a decrease in the hybridization of the Ti-O bond and the localization of the electron density with increasing pressure. The hybridization decreases with pressure and disappears in the cubic paraelectric phase, which has a much more localized electron density distribution.
Electron density distribution and bonding in ZnSe and PbSe using ...
Indian Academy of Sciences (India)
Unknown
structural refinement using JANA 2000, and then the re- fined structure factors have been utilized for MEM re- finements to elucidate the ... the appropriate methods in which the concept of entropy is introduced to handle the uncertainty properly. The principle of MEM is to obtain an electron density distri- bution, which is ...
Energy Technology Data Exchange (ETDEWEB)
Palomares, J.M., E-mail: f02palij@gmail.co [Departamento de Fisica, Universidad de Cordoba, Campus de Rabanales, ed. C-2, 14071 Cordoba (Spain); Iordanova, E.; Veldhuizen, E.M. van; Baede, L. [Department of Applied Physics, Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven (Netherlands); Gamero, A.; Sola, A. [Departamento de Fisica, Universidad de Cordoba, Campus de Rabanales, ed. C-2, 14071 Cordoba (Spain); Mullen, J.J.A.M. van der, E-mail: j.j.a.m.v.d.Mullen@tue.n [Department of Applied Physics, Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven (Netherlands); Departamento de Fisica, Universidad de Cordoba, Campus de Rabanales, ed. C-2, 14071 Cordoba (Spain)
2010-03-15
The axial profiles of the electron density n{sub e} and electron temperature T{sub 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{sup 18} < n{sub e} < 8 x 10{sup 19} m{sup -3} and 1.1 < T{sub e} < 2.0 eV. Due to several improvements of the setup we could reduce the errors of n{sub e} and T{sub e} down to 8% and 3%, respectively. It is found that n{sub 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{sub 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.
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%.
SOLAR NEUTRINO PHYSICS OSCILLATIONS: SENSITIVITY TO THE ELECTRONIC DENSITY IN THE SUN'S CORE
Energy Technology Data Exchange (ETDEWEB)
Lopes, Ilidio [Centro Multidisciplinar de Astrofisica, Instituto Superior Tecnico, Universidade Tecnica de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa (Portugal); Turck-Chieze, Sylvaine, E-mail: ilidio.lopes@ist.utl.pt, E-mail: ilopes@uevora.pt, E-mail: sylvaine.turck-chieze@cea.fr [CEA/IRFU/Service d' Astrophysique, CE Saclay, F-91191 Gif sur Yvette (France)
2013-03-01
Solar neutrinos coming from different nuclear reactions are now detected with high statistics. Consequently, an accurate spectroscopic analysis of the neutrino fluxes arriving on Earth's detectors becomes available, in the context of neutrino oscillations. In this work, we explore the possibility of using this information to infer the radial profile of the electronic density in the solar core. So, we discuss the constraints on the Sun's density and chemical composition that can be determined from solar neutrino observations. This approach constitutes an independent and alternative diagnostic to the helioseismic investigations already done. The direct inversion method, which we propose to obtain the radial solar electronic density profile, is almost independent of the solar model.
International Workshop on Electronic Density Functional Theory : Recent Progress and New Directions
Vignale, Giovanni; Das, Mukunda
1998-01-01
This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on r...
Solitary electron density waves in a magnetized, plasma-loaded waveguide
International Nuclear Information System (INIS)
Lynov, J.-P.
1980-08-01
Investigations of two different types of nonlinear, solitary electron density waves in a magnetized, plasma-loaded waveguide are presented. One of the wavetypes is a localized, compressional pulse identified as a Trivelpiece-Gould soliton. The modification of this soliton by the resonant electrons is studied theoretically, by direct numerical solution of the model equation, experimentally, and by numerical simulation of the experiment. The other wave is a localized, rarefactive pulse called an electron hole. It is a positive pulse consisting of a large number of trapped electrons and is a purely kinetic phenomenon. A simple waterbag model for the electron hole is derived and compared with the results from the experiment and the numerical simulation. Finally, interactions between the solitary waves are investigated. (Auth.)
Plasma density measurements on COMPASS-C tokamak from electron cyclotron emission cutoffs
International Nuclear Information System (INIS)
Chenna Reddy, D.; Edlington, T.
1996-01-01
Electron cyclotron emission (ECE) is a standard diagnostic in present day tokamak devices for temperature measurement. When the plasma density is high enough the emission at some frequencies is cut off. Of these cutoff frequencies, the first frequency to cut off depends on the shape of the density profile. If the density profile can be described by a few parameters, in some circumstances, this first cutoff frequency can be used to obtain two of these parameters. If more than two parameters are needed to describe the density profile, then additional independent measurements are required to find all the parameters. We describe a technique by which it is possible to obtain an analytical relation between the radius at which the first cutoff occurs and the profile parameters. Assuming that the shape of the profile does not change as the average density rises after the first cutoff, one can use the cutoffs at other frequencies to obtain the average density at the time of these cutoffs. The plasma densities obtained with this technique using the data from a 14 channel ECE diagnostic on COMPASS-C tokamak are in good agreement with those measured by a standard 2 mm interferometer. The density measurement using the ECE cutoffs is an independent measurement and requires only a frequency calibration of the ECE diagnostic. copyright 1996 American Institute of Physics
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.
Bayesian modeling of JET Li-BES for edge electron density profiles using Gaussian processes
Kwak, Sehyun; Svensson, Jakob; Brix, Mathias; Ghim, Young-Chul; JET Contributors Collaboration
2015-11-01
A Bayesian model for the JET lithium beam emission spectroscopy (Li-BES) system has been developed to infer edge electron density profiles. The 26 spatial channels measure emission profiles with ~15 ms temporal resolution and ~1 cm spatial resolution. The lithium I (2p-2s) line radiation in an emission spectrum is calculated using a multi-state model, which expresses collisions between the neutral lithium beam atoms and the plasma particles as a set of differential equations. The emission spectrum is described in the model including photon and electronic noise, spectral line shapes, interference filter curves, and relative calibrations. This spectral modeling gets rid of the need of separate background measurements for calculating the intensity of the line radiation. Gaussian processes are applied to model both emission spectrum and edge electron density profile, and the electron temperature to calculate all the rate coefficients is obtained from the JET high resolution Thomson scattering (HRTS) system. The posterior distributions of the edge electron density profile are explored via the numerical technique and the Markov chain Monte Carlo (MCMC) samplings. See the Appendix of F. Romanelli et al., Proceedings of the 25th IAEA Fusion Energy Conference 2014, Saint Petersburg, Russia.
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
Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon
2016-08-25
This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.
Büyükyıldız, M.
2017-09-01
The radiological properties of some vitamins such as Retinol, Beta-carotene, Riboflavin, Niacin, Niacinamide, Pantothenic acid, Pyridoxine, Pyridoxamine, Pyridoxal, Biotin, Folic acid, Ascorbic acid, Cholecalciferol, Alpha-tocopherol, Gamma-tocopherol, Phylloquinone have been investigated with respect to total electron interaction and some heavy charged particle interaction as means of effective atomic numbers (Z_{eff}) and electron densities (N_{eff}) for the first time. Calculations were performed for total electron interaction and heavy ions such as H, He and C ion interactions in the energy region 10keV-10MeV by using a logarithmic interpolation method. Variations in Z_{eff}'s and N_{eff}'s of given vitamins have been studied according to the energy of electron or heavy charged particles, and significant variations have been observed for all types of interaction in the given energy region. The maximum values of Z_{eff} have been found in the different energy regions for different interactions remarkably and variations in N_{eff} seem approximately to be the same with variation in Z_{eff} for the given vitamins as expected. Z_{eff} values of some vitamins were plotted together and compared with each other for electron, H, He and C interactions and the ratios of Z_{eff}/ have been changed in the range of 0.25-0.36, 0.20-0.36, 0.22-0.35 and 0.20-0.35 for electron, H, He and C interactions, respectively.
Energy Technology Data Exchange (ETDEWEB)
Sonnad, Kiran G., E-mail: kgs52@cornell.edu [CLASSE, Cornell University, Ithaca, NY (United States); Hammond, Kenneth C. [Department of Physics, Harvard University, Cambridge, MA (United States); Schwartz, Robert M. [CLASSE, Cornell University, Ithaca, NY (United States); Veitzer, Seth A. [Tech-X Corporation, Boulder, CO (United States)
2014-08-01
The use of transverse electric (TE) waves has proved to be a powerful, noninvasive method for estimating the densities of electron clouds formed in particle accelerators. Results from the plasma simulation program VSim have served as a useful guide for experimental studies related to this method, which have been performed at various accelerator facilities. This paper provides results of the simulation and modeling work done in conjunction with experimental efforts carried out at the Cornell electron storage ring “Test Accelerator” (CESRTA). This paper begins with a discussion of the phase shift induced by electron clouds in the transmission of RF waves, followed by the effect of reflections along the beam pipe, simulation of the resonant standing wave frequency shifts and finally the effects of external magnetic fields, namely dipoles and wigglers. A derivation of the dispersion relationship of wave propagation for arbitrary geometries in field free regions with a cold, uniform cloud density is also provided.
International Nuclear Information System (INIS)
Knudsen, W.C.
1992-01-01
The effect of finite grid radius and thickness on the electron current measured by planar retarding potential analyzers (RPAs) is analyzed numerically. Depending on the plasma environment, the current is significantly reduced below that which is calculated using a theoretical equation derived for an idealized RPA having grids with infinite radius and vanishingly small thickness. A correction factor to the idealized theoretical equation is derived for the Pioneer Venus (PV) orbiter RPA (ORPA) for electron gases consisting of one or more components obeying Maxwell statistics. The error in density and temperature of Maxwellian electron distributions previously derived from ORPA data using the theoretical expression for the idealized ORPA is evaluated by comparing the densities and temperatures derived from a sample of PV ORPA data using the theoretical expression with and without the correction factor
Thomson scattering from near-solid density plasmas using soft x-ray free electron lasers
Energy Technology Data Exchange (ETDEWEB)
Holl, A; Bornath, T; Cao, L; Doppner, T; Dusterer, S; Forster, E; Fortmann, C; Glenzer, S H; Gregori, G; Laarmann, T; Meiwes-Broer, K H; Przystawik, A; Radcliffe, P; Redmer, R; Reinholz, H; Ropke, G; Thiele, R; Tiggesbaumker, J; Toleikis, S; Truong, N X; Tschentscher, T; Uschmann, I; Zastrau, U
2006-11-21
We propose a collective Thomson scattering experiment at the VUV free electron laser facility at DESY (FLASH) which aims to diagnose warm dense matter at near-solid density. The plasma region of interest marks the transition from an ideal plasma to a correlated and degenerate many-particle system and is of current interest, e.g. in ICF experiments or laboratory astrophysics. Plasma diagnostic of such plasmas is a longstanding issue. The collective electron plasma mode (plasmon) is revealed in a pump-probe scattering experiment using the high-brilliant radiation to probe the plasma. The distinctive scattering features allow to infer basic plasma properties. For plasmas in thermal equilibrium the electron density and temperature is determined from scattering off the plasmon mode.
Reduction of electron density in a plasma by injection of liquids
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.
X-ray electron density investigation of chemical bonding in van der Waals materials
Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.
2018-03-01
Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.
Kais, A.; Lo, J.; Thérèse, L.; Guillot, Ph.
2018-01-01
To control the temperature during a plasma treatment, an understanding of the link between the plasma parameters and the fundamental process responsible for the heating is required. In this work, the power supplied by the plasma onto the surface of a glass substrate is measured using the calorimetric method. It has been shown that the powers deposited by ions and electrons, and their recombination at the surface are the main contributions to the heating power. Each contribution is estimated according to the theory commonly used in the literature. Using the corona balance, the Modified Boltzmann Plot (MBP) is employed to determine the electron temperature. A correlation between the power deposited by the plasma and the results of the MBP has been established. This correlation has been used to estimate the electron number density independent of the Langmuir probe in considered conditions.
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.
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
Real-time electron density measurements from Cotton-Mouton effect in JET machine
International Nuclear Information System (INIS)
Brombin, M.; Boboc, A.; Zabeo, L.; Murari, A.
2008-01-01
Real-time density profile measurements are essential for advanced fusion tokamak operation and interferometry is a proven method for this task. Nevertheless, as a consequence of edge localized modes, pellet injections, fast density increases, or disruptions, the interferometer is subject to fringe jumps, which produce loss of the signal preventing reliable use of the measured density in a real-time feedback controller. An alternative method to measure the density is polarimetry based on the Cotton-Mouton effect, which is proportional to the line-integrated electron density. A new analysis approach has been implemented and tested to verify the reliability of the Cotton-Mouton measurements for a wide range of plasma parameters and to compare the density evaluated from polarimetry with that from interferometry. The density measurements based on polarimetry are going to be integrated in the real-time control system of JET since the difference with the interferometry is within one fringe for more than 90% of the cases.
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.
International Nuclear Information System (INIS)
Gunell, H.; Loefgren, T.
1997-02-01
In the electron beam-plasma interaction at an electric double layer the beam density is much higher than in the classical beam-plasma experiments. The wave propagation takes place along the density gradient, that is present at the high potential side of the double layer. Such a case is studied experimentally by injecting the electron beam from a plane cathode, without any grids suppressing the gradient, and by particle simulations. The high frequency field concentrates in a sharp 'spike' with a half width of the order of one wavelength. The spike is found to be a standing wave surrounded by regions dominated by propagating waves. It forms at a position where its frequency is close to the local plasma frequency. The spike forms also when the electric field is well below the threshold for modulational instability, and long before a density cavity is formed in the simulations. Particle simulations reveal that, at the spike, there is a backward travelling wave that, when it is strongly damped, accelerates electrons back towards the cathode. In a simulation of a homogeneous plasma without the density gradient no spike is seen, and the wave is purely travelling instead of standing. 9 refs
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).
Vertical and longitudinal electron density structures of equatorial E- and F-regions
Directory of Open Access Journals (Sweden)
P. S. Brahmanandam
2011-01-01
Full Text Available From global soundings of ionospheric electron density made with FORMOSAT 3/COSMIC satellites for September 2006–August 2009, day-night variations in vertical and longitudinal structures of the electron densities in equatorial E- and F-regions for different seasons are investigated for the first time. The results reveal that the wavenumber-3 and wavenumber-4 patterns dominated the nighttime (22:00–04:00 LT F-region longitudinal structures in solstice and in equinox seasons, respectively. In daytime (08:00–18:00 LT F-region, the wavenumber-4 patterns governed the longitudinal structures in the September equinox and December solstice, and wavenumber-3 in March equinox and June solstice respectively. A comparison of the daytime and nighttime longitudinal electron density structures indicates that they are approximately 180° out of phase with each other. It is believed that this out of phase relation is very likely the result of the opposite phase relation between daytime and nighttime nonmigrating diurnal tidal winds that modulate background E-region dynamo electric field at different places, leading to the day-night change in the locations of the equatorial plasma fountains that are responsible for the formation of the F-region longitudinal structures. Further, a good consistency between the locations of the density structures in the same seasons of the different years for both daytime and nighttime epochs has been noticed indicating that the source mechanism for these structures could be the same.
Fagre, M.; Elias, A. G.; Chum, J.; Cabrera, M. A.
2017-12-01
In the present work, ray tracing of high frequency (HF) signals in ionospheric disturbed conditions is analyzed, particularly in the presence of electron density perturbations generated by gravity waves (GWs). The three-dimensional numerical ray tracing code by Jones and Stephenson, based on Hamilton's equations, which is commonly used to study radio propagation through the ionosphere, is used. An electron density perturbation model is implemented to this code based upon the consideration of atmospheric GWs generated at a height of 150 km in the thermosphere and propagating up into the ionosphere. The motion of the neutral gas at these altitudes induces disturbances in the background plasma which affects HF signals propagation. To obtain a realistic model of GWs in order to analyze the propagation and dispersion characteristics, a GW ray tracing method with kinematic viscosity and thermal diffusivity was applied. The IRI-2012, HWM14 and NRLMSISE-00 models were incorporated to assess electron density, wind velocities, neutral temperature and total mass density needed for the ray tracing codes. Preliminary results of gravity wave effects on ground range and reflection height are presented for low-mid latitude ionosphere.
Density-functional theory based on the electron distribution on the energy coordinate
Takahashi, Hideaki
2018-03-01
We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.
Electric field spikes formed by electron beam endash plasma interaction in plasma density gradients
International Nuclear Information System (INIS)
Gunell, H.; Loefgren, T.
1997-01-01
In the electron beam endash plasma interaction at an electric double layer the beam density is much higher than in the classical beam endash plasma experiments. The wave propagation takes place along the density gradient that is present at the high potential side of the double layer. Such a case is studied experimentally by injecting the electron beam from a plane cathode, without any grids suppressing the gradient, and by particle simulations. The high frequency field concentrates in a sharp open-quotes spikeclose quotes with a half width of the order of one wavelength. The spike is found to be a standing wave surrounded by regions dominated by propagating waves. It forms at a position where its frequency is close to the local plasma frequency. The spike forms also when the electric field is well below the threshold for modulational instability, and long before a density cavity is formed in the simulations. Particle simulations reveal that, at the spike, there is a backward traveling wave that, when it is strongly damped, accelerates electrons back towards the cathode. In a simulation of a homogeneous plasma without the density gradient no spike is seen, and the wave is purely travelling instead of standing. copyright 1997 American Institute of Physics
Energy Technology Data Exchange (ETDEWEB)
Finzel, Kati, E-mail: kati.finzel@liu.se [Linköpings University, IFM Department of Physics, 58183 Linköping (Sweden)
2016-01-21
The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.
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
Kobayashi, T.; Kobayashi, S.; Lu, X. X.; Kenmochi, N.; Ida, K.; Ohshima, S.; Yamamoto, S.; Kado, S.; Kokubu, D.; Nagasaki, K.; Okada, H.; Minami, T.; Otani, Y.; Mizuuchi, T.
2018-01-01
We report properties of a coherent density oscillation observed in the core region and its response to electron cyclotron resonance heating (ECH) in Heliotron J plasma. The measurement was performed using a multi-channel beam emission spectroscopy system. The density oscillation is observed in a radial region between the core and the half radius. The poloidal mode number is found to be 1 (or 2). By modulating the ECH power with 100 Hz, repetition of formation and deformation of a strong electron temperature gradient, which is likely ascribed to be an electron internal transport barrier, is realized. Amplitude and rotation frequency of the coherent density oscillation sitting at the strong electron temperature gradient location are modulated by the ECH, while the poloidal mode structure remains almost unchanged. The change in the rotation velocity in the laboratory frame is derived. Assuming that the change of the rotation velocity is given by the background E × B velocity, a possible time evolution of the radial electric field was deduced.
Two color interferometric electron density measurement in an axially blown arc
Stoller, Patrick; Carstensen, Jan; Galletti, Bernardo; Doiron, Charles; Sokolov, Alexey; Salzmann, René; Simon, Sandor; Jabs, Philipp
2016-09-01
High voltage circuit breakers protect the power grid by interrupting the current in case of a short circuit. To do so an arc is ignited between two contacts as they separate; transonic gas flow is used to cool and ultimately extinguish the arc at a current-zero crossing of the alternating current. A detailed understanding of the arc interruption process is needed to improve circuit breaker design. The conductivity of the partially ionized gas remaining after the current-zero crossing, a key parameter in determining whether the arc will be interrupted or not, is a function of the electron density. The electron density, in turn, is a function of the detailed dynamics of the arc cooling process, which does not necessarily occur under local thermodynamic equilibrium (LTE) conditions. In this work, we measure the spatially resolved line-integrated index of refraction in a near-current-zero arc stabilized in an axial flow of synthetic air with two nanosecond pulsed lasers at wavelengths of 532 nm and 671 nm. Generating a stable, cylindrically symmetric arc enables us to determine the three-dimensional index of refraction distribution using Abel inversion. Due to the wavelength dependence of the component of the index of refraction related to the free electrons, the information at two different wavelengths can be used to determine the electron density. This information allows us to determine how important it is to take into account non-equilibrium effects for accurate modeling of the physics of decaying arcs.
Coaxial wet-spun yarn supercapacitors for high-energy density and safe wearable electronics
Kou, Liang; Huang, Tieqi; Zheng, Bingna; Han, Yi; Zhao, Xiaoli; Gopalsamy, Karthikeyan; Sun, Haiyan; Gao, Chao
2014-05-01
Yarn supercapacitors have great potential in future portable and wearable electronics because of their tiny volume, flexibility and weavability. However, low-energy density limits their development in the area of wearable high-energy density devices. How to enhance their energy densities while retaining their high-power densities is a critical challenge for yarn supercapacitor development. Here we propose a coaxial wet-spinning assembly approach to continuously spin polyelectrolyte-wrapped graphene/carbon nanotube core-sheath fibres, which are used directly as safe electrodes to assembly two-ply yarn supercapacitors. The yarn supercapacitors using liquid and solid electrolytes show ultra-high capacitances of 269 and 177 mF cm-2 and energy densities of 5.91 and 3.84 μWh cm-2, respectively. A cloth supercapacitor superior to commercial capacitor is further interwoven from two individual 40-cm-long coaxial fibres. The combination of scalable coaxial wet-spinning technology and excellent performance of yarn supercapacitors paves the way to wearable and safe electronics.