The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin


Publications of the NOMAD Laboratory

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  1. P. Becker, U. Kütgens, J. Stumpel, S. Biernacki, and M. Scheffler,
    "The silicon-28 lattice parameter", PTB-Mitteilungen 105, 95-98 (1995).
  2. W. Berndt, D. Weick, C. Stampfl, A.M. Bradshaw, and M. Scheffler,
    "Structural analysis of the two c(2x2) phases of Na adsorbed on Al(100)", Surf. Sci. 330, 182-192 (1995).
    Reprint download: pdf
  3. G. Borrmann,
    "Max v. Laues Rückblick auf seine Röntgenstrahlinterferenzen (1959)", Zeitschrift für Kristallographie 210, 387-390 (1995).
  4. W. Brenig, A. Groß, and R. Russ,
    "Numerically stable solution of coupled channel equations: The wave function", Z. Phys. B 97, 311-317 (1995).
  5. J. Burchhardt, M.M. Nielsen, D. L. Adams, E. Lundgren, J. N. Andersen, C. Stampfl, M. Scheffler, A. Schmalz, S. Aminpirooz, and J. Haase,
    "Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na", Phys. Rev. Lett. 74, 1617-1620 (1995).
    Reprint download: pdf
  6. M.H. Cohen, M.V. Ganduglia-Pirovano, and J. Kudrnovský,
    "Reactivity kernels, the normal modes of chemical reactivity, and the hardness and softness spectra", J. Chem. Phys. 103, 3543-3551 (1995).
  7. W. Ekardt and J.M. Pacheco,
    "Effective particle-hole interaction and the optical response of simple-metal clusters", Phys. Rev. B 52, 16864-16868 (1995).
    Reprint download: pdf
  8. W. Ekardt, J.M. Pacheco, and Z. Penzar,
    "Size-dependent plasmons in metal clusters", Comments At. Mol. Phys. 31, 291-303 (1995).
  9. J. Ellis, K. Hermann, F. Hofmann, and J.P. Toennies,
    "Experimental determination of the turning point of thermal energy helium atoms above a Cu(001) surface", Phys. Rev. Lett. 75, 886-889 (1995).
    Reprint download: pdf
  10. M.W. Finnis, R. Kaschner, C. Kruse, J. Furthmüller, and M. Scheffler,
    "The interaction of a point charge with a metal surface: theory and calculations for (111), (100) and (110) aluminium surfaces", J. Phys.: Condens. Matter 7, 2001-2019 (1995).
  11. V. Fiorentini, M. Methfessel, and M. Scheffler,
    "Surface stress, relaxation and reconstruction in fcc transition metals", Vuoto XXIV, 21-24 (1995).
  12. V. Fiorentini, S. Oppo, and M. Scheffler,
    "Towards an understanding of surfactant action on the epitaxial growth of metals: the case of Sb on Ag(111)", Appl. Phys. A 60, 399-402 (1995).
  13. J. Furthmüller, G. Kresse, J. Hafner, R. Stumpf, and M. Scheffler,
    "Site-selective adsorption of C atoms on Al(111) surfaces", Phys. Rev. Lett. 74, 5084-5087 (1995).
    Reprint download: pdf
  14. A. Groß,
    "The role of lateral surface corrugation for the quantum dynamics of dissociative adsorption and associative desorption", J. Chem. Phys. 102, 5045-5058 (1995).
  15. A. Gross, S. Wilke, and M. Scheffler,
    "Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects", Phys. Rev. Lett. 75, 2718-2721 (1995).
    Reprint download: pdf
  16. B. Hammer and M. Scheffler,
    "Local chemical reactivity of a metal alloy surface", Phys. Rev. Lett. 74, 3487-3490 (1995).
    Reprint download: pdf
  17. A.T. Hanbicki, A.P. Baddorf, E.W. Plummer, B. Hammer, and M. Scheffler,
    "The interaction of hydrogen with the (110) surface of NiAl", Surf. Sci. 331-333, 811-817 (1995).
    Reprint download: pdf
  18. K. Hermann and M. Witko,
    "Geometry and binding of acetylene on Cu(111): Ab initio cluster studies", Surf. Sci. 337, 205-214 (1995).
    Reprint download: pdf
  19. A. Ishii, K. Yamada, T. Aisaka, and T. Kraft,
    "Theory of spin-polarized angle-resolved photoemission spectroscopy of ferromagnetic nickel surfaces", Phys. Rev. B 51, 12498-12505 (1995).
    Reprint download: pdf
  20. A. Kley, J. Neugebauer, and M. Scheffler,
    "Interface stability and valence-band offsets for the GaAs/ZnSe(001) heterojunction", In: Proc.of the 22nd International Conference on the Physics of Semiconductors, Ed. D.J. Lockwood, 775-782 (World Scientific, Singapore 1995).
  21. B. Kohler, P. Ruggerone, S. Wilke, and M. Scheffler,
    "Frustrated H-induced instability of Mo(110)", Phys. Rev. Lett. 74, 1387-1390 (1995).
    Reprint download: pdf
  22. B. Kohler,
    "Wasserstoffinduzierte Phononenanomalien der Mo(110)- und W(110)-Oberflächen" (Ph.D. Thesis, TU Berlin 1995).
  23. R. Kuhlemann,
    "Wechselwirkung von C60 mit molekularem Sauerstoff" (Diploma Thesis, TU Berlin 1995).
  24. N. Linder, P. Kiesel, M. Kneissl, B. Knüpfer, S. Quassowski, and G.H. Döhler,
    "Linearity of double heterostructure electroabsorptive waveguide modulators", IEEE J. of Quantum Electronics 31, 1674-1681 (1995).
  25. T.E. Meehan, K. Hermann, and F.P. Larkins,
    "Ab initio calculations of resonant x-ray emission spectra for the N2O molecule: I. Oxygen K spectra", J. Phys. B: At. Mol. Opt. Phys. 28, 357-372 (1995).
  26. M. Methfessel, D. Hennig, and M. Scheffler,
    "Enhanced screening of core holes at transition-metal surfaces", Surf. Rev. and Lett. 2, 197-201 (1995).
    Reprint download: pdf
  27. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler,
    "Application of generalized gradient approximations: The diamond-ß-tin phase transition in Si and Ge", Phys. Rev. B 52, 2550-2556 (1995).
    Reprint download: pdf
  28. N. Moll,
    "Berechnung der Oberflächenspannung von GaAs/AlAs-Oberflächen" (Diploma Thesis, TU Berlin 1995).
  29. S. Narasimhan and J.W. Davenport,
    "Ab initio study of polytetrahedral packing: The Al-Mg system", Phys. Rev. B 51, 659-662 (1995).
    Reprint download: pdf
  30. S. Oppo, V. Fiorentini, and M. Scheffler,
    "Size-effect surfactants for metal-on-metal growth: Sb on Ag(111)". Vuoto XXIV, 37-39 (1995).
  31. O. Pankratov and M. Scheffler,
    "Formation of localized excitons and the breaking of chemical bonds at III-V (110) surfaces", In: Proc. of the 22nd International Conference on the Physics of Semiconductors, Ed. D.J. Lockwood, 485-488 (World Scientific, Singapore, 1995).
  32. O. Pankratov and M. Scheffler,
    "Localized excitons and breaking of chemical bonds at III-V (110) surfaces", Phys. Rev. Lett. 75, 701-704 (1995).
    Reprint download: pdf
  33. E. Pehlke and M. Scheffler,
    "Hydrogen adsorption on and desorption from Si(001)", In: Proc. of the 22nd International Conference on the Physics of Semiconductors, Ed. D.J. Lockwood, 549-552 (World Scientific, Singapore, 1995).
  34. E. Pehlke and M. Scheffler,
    "Theory of adsorption and desorption of H2/Si(001)", Phys. Rev. Lett. 74, 952-955 (1995).
    Reprint download: pdf
  35. M. Petersen,
    "Theorie der Wechselwirkung von Edelgasen mit Metalloberflächen" (Diploma Thesis, TU Berlin 1995).
  36. M.J. Puska, A.P. Seitsonen, and R.M. Nieminen,
    "Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations", Phys. Rev. B 52, 10947-10961 (1995).
    Reprint download: pdf
  37. S. Quassowski and K. Hermann,
    "Theory of lithium islands and monolayers: Electronic structure and stability", Phys. Rev. B 51, 2457-2466 (1995).
    Reprint download: pdf
  38. C. Ratsch, P. Smilauer, A. Zangwill, and D.D. Vvedensky,
    "Submonolayer epitaxy without a critical nucleus", Surf. Sci. 329, L599-L604 (1995); 338, L889-L890 (1995).
    Reprint download: pdf
    Reprint download: pdf
  39. P. Ruggerone, B. Kohler, S. Wilke, and M. Scheffler,
    "Electronic origin of the H-induced phonon anomalies on Mo(110)", In: Electronic Surface and Interface States on Metallic Systems, Eds. E. Bertel, M. Donath (World Scientific, Singapore, 1995) 113-126.

  40. J. Sörgel,
    "Ab initio Berechnungen von homogen verzerrten ZnSe-, ZnTe- und GaAs-Kristallen" (Ph.D. Thesis, TU Berlin 1995).
  41. A.P. Seitsonen, M.J. Puska, and R.M. Nieminen,
    "Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods", Phys. Rev. B 51, 14057-14061 (1995).
    Reprint download: pdf
  42. C. Stampfl and M. Scheffler,
    "Theory of alkali metal adsorption on close-packed metal surfaces", Surf. Rev. and Lett. 2, 317-343 (1995).

  43. F. Wagner,
    "Dynamik zweiatomiger Moleküle und ihre Adsorption auf Silber" (Diploma Thesis, TU Berlin 1995).
  44. B. Wenzien, J. Bormet, and M. Scheffler,
    "Green function for crystal surfaces I", Comput. Phys. Commun. 88, 230-248 (1995).
    Reprint download: pdf
  45. S. Wilke and M. Scheffler,
    "Poisoning of Pd(100) for the dissociation of H2: a theoretical study of co-adsorption of hydrogen and sulphur", Surf. Sci. 329, L605-L610 (1995).
    Reprint download: pdf
  46. B.D. Yu and A. Oshiyama,
    "Structures and reactions of missing dimers in epitaxial growth of Ge on Si(100)", Phys. Rev. B 52, 8337-8343 (1995).
    Reprint download: pdf