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Sökning: WFRF:(Tkatchenko A.)

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1.
  • Benedikt, M., et al. (författare)
  • Conceptual design report for a Beta-Beam facility
  • 2011
  • Ingår i: European Physical Journal A. Hadrons and Nuclei. - : Springer Science and Business Media LLC. - 1434-6001. ; 47:2
  • Forskningsöversikt (refereegranskat)abstract
    • The Beta-Beam is a concept of large-scale facility that aims at providing pure electronic neutrino and antineutrino beams for the measurement of v(e) -> v(mu) oscillations. Beta-decaying nuclides are produced in large amounts in a facility of the scale of EURISOL, and are then post-accelerated and stored at large gamma in a racetrack decay ring. We present here a conceptual design of the accelerator chain of a Beta-Beam based at CERN.
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2.
  • Lejaeghere, Kurt, et al. (författare)
  • Reproducibility in density functional theory calculations of solids.
  • 2016
  • Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 351:6280, s. 1415-1422
  • Tidskriftsartikel (refereegranskat)abstract
    • The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.
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3.
  • Göthelid, Mats, et al. (författare)
  • Adsorption site, core level shifts and charge transfer on the Pd(111)-I(root 3 x root 3) surface
  • 2006
  • Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 600:15, s. 3093-3098
  • Tidskriftsartikel (refereegranskat)abstract
    • We use core level photoelectron spectroscopy and density functional theory (DFT) to investigate the iodine-induced Pd(1 1 1)-I(root 3 x root 3) structure formed at 1/3 NIL coverage. From the calculations we find that iodine adsorbs preferentially in the fcc hollow site. The calculated equilibrium distance is 2.06 angstrom and the adsorption energy is 68 kcal/mol, compared to 2.45 angstrom and 54 kcal/mol in the atop position. The adsorption energy difference between fcc and hcp hollows is 1.7 kcal/mol. Calculated Pd 3d surface core level shift on clean Pd(1 1 1) is 0.30 eV to lower binding energy, in excellent agreement with our experimental findings (0.28-0.29 eV). On the Pd(1 1 1)-I(root 3 x root 3) we find no Pd 3d surface core level shift, neither experimentally nor, theoretically. Calculated charge transfer for the fcc site, determined from the Hirshfeld partitioning method, suggests that the iodine atom remains almost neutral upon adsorption.
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