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. G. Boisvert, L.J. Lewis, and M. Scheffler,
    "Island morphology and adatom self-diffusion on Pt(111)". Phys. Rev. B 57, 1881-1889 (1998).
    Reprint download: pdf
  2. K.-P. Charlé, L. König, S. Nepijko, I. Rabin, W. Schulze,
    "The surface plasmon resonance of free and embedded Ag-clusters in the size range 1,5 nm D 30 nm". Cryst. Res. Technol. 33, 1085-1096 (1998).
  3. M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler,
    "Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation". Phys. Rev. B 57, 2134-2145 (1998).
    Reprint download: pdf
  4. D. Fuhrmann, D. Wacker, K. Weiss, K. Hermann, M. Witko, and Ch. Wöll,
    "The adsorption of small hydrocarbons on Cu(111): A combined He-atom scattering and X-ray absorption study for ethane, ethylene, and acetylene". J. Chem. Phys. 108, 2651-2658 (1998).
  5. A. Gross,
    "Hydrogen dissociation on metal surfaces - a model system for reactions on surfaces". Appl. Phys. A 67, 627-635 (1998).
    Reprint download: pdf

  6. A. Gross,
    "Reactions at surfaces studied by ab initio dynamics calculations". Surf. Sci. Rep. 32, 291-340 (1998).
    Reprint download: pdf
  7. A. Gross and M. Scheffler,
    "Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100)". Phys. Rev. B 57, 2493-2506 (1998).
    Reprint download: pdf
  8. A. Gross, C.-M. Wei, and M. Scheffler,
    "Poisoning of hydrogen dissociation at Pd(100) by adsorbed sulfur studied by ab initio quantum dynamics and ab initio molecular dynamics". Surf. Sci. 416, L1095-L1100 (1998).
    Reprint download: pdf
  9. W. Haiss, R.J. Nichols, J.-K. Sass, and K.-P. Charlé,
    "Linear correlation between surface stress and surface charge in anion adsorption on Au(111)". J. Electroanal. Chem. 452, 199-202 (1998).
    Reprint download: pdf
  10. L. Hufnagel,
    "Elektrische Feldgradienten und lokale Zustandsdichten am Kernort von Lithium adsorbiert auf Metalloberflächen". Universität Marburg 1998.
  11. P. Kratzer,
    "The dynamics of the H + D/Si(001) reaction: a trajectory study based on ab initio potentials". Chem. Phys Lett. 288, 396-402 (1998).
    Reprint download: pdf
  12. P. Kratzer, C.G. Morgan, and M. Scheffler,
    "Density-functional theory studies on microscopic processes of GaAs growth". Progress in Surf. Sci. 59, 135-147 (1998).
    Reprint download: pdf
  13. P. Kratzer, E. Pehlke, M. Scheffler, M.B. Raschke, and U. Höfer,
    "Highly site-specific H2 adsorption on vicinal Si(001) surfaces". Phys. Rev. Lett. 81, 5596-5599 (1998).
    Reprint download: pdf
  14. G. Lange, J.P. Toennies, P. Ruggerone, and G. Benedek,
    "Lattice dynamics of the (7x7) reconstructed Si(111) surface from high-resolution helium atom scattering". Europhys. Lett. 41, 647-652 (1998).
  15. W. LiMing, S. Fung, C.D. Beling, M. Fuchs, and A.P. Seitsonen,
    "Identification of charge states of indium vacancies in InP using the positron-electron auto-correlation function". J. Phys.: Condens. Matter 10, 9263-9271 (1998).
  16. L. Lottermoser, E. Landemark, D.-M. Smilgies, M. Nielsen, R. Feidenhans\'l, G. Falkenberg, R.L. Johnson, M. Gierer, A.P. Seitsonen, H. Kleine, H. Bludau, H. Over, S.K. Kim, and F. Jona,
    "New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals". Phys. Rev. Lett. 80, 3980-3983 (1998).
    Reprint download: pdf
  17. P.M. Marcus and P. Alippi,
    "Tetragonal states from epitaxial strain on metal films". Phys. Rev. B 57, 1971-1975 (1998).
    Reprint download: pdf
  18. N. Moll, M. Scheffler, and E. Pehlke,
    "Influence of surface stress on the equilibrium shape of strained quantum dots". Phys. Rev. B 58, 4566-4571 (1998).
    Reprint download: pdf
  19. N. Moll,
    "Theorie der Form und Stabilität von Quantenpunkten auf III-V-Halbleitern". TU Berlin 1998.
  20. J. Neugebauer, T. Zywietz, M. Scheffler, J.E. Northrup, and Ch.G. Van de Walle,
    "Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior". Phys. Rev. Lett. 80, 3097-3100 (1998).
    Reprint download: pdf
  21. J.E. Northrup and J. Neugebauer,
    "Possibility of a Mott-Hubbard ground state for the SiC(0001) surface". Phys. Rev. B 57, R4230-R4232 (1998).
    Reprint download: pdf
  22. K. Pohl, J.-H. Cho, K. Terakura, M. Scheffler, and E.W. Plummer,
    "Anomalously large thermal expansion at the (0001) surface of beryllium without observable interlayer anharmonicity". Phys. Rev. Lett. 80, 2853-2856 (1998).
    Reprint download: pdf
  23. C. Ratsch, P. Ruggerone, and M. Scheffler,
    "Study of strain and temperature dependence of metal epitaxy". In: Morphological Organization in Epitaxial Growth and Removal, Vol. 14, (Eds.) Z. Zhang, M.G. Lagally. World Scientific, Singapore 1998, 3-29.
    Reprint download: pdf

  24. C. Ratsch and M. Scheffler,
    "Density-functional theory calculations of hopping rates of surface diffusion". Phys. Rev. B 58, 13163-13166 (1998).
    Reprint download: pdf
  25. P. Ruggerone, A. Kley, and M. Scheffler,
    "Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions". Comments Cond. Mat. Phys. 18, 261-277 (1998).
    Reprint download: pdf

  26. G. Schwarz, A. Kley, J. Neugebauer, and M. Scheffler,
    "Electronic and structural properties of vacancies on and below the GaP(110) surface". Phys. Rev. B 58, 1392-1400 (1998).
    Reprint download: pdf
  27. S. Schwegmann, A.P. Seitsonen, V. De Renzi, H. Dietrich, H. Bludau, M. Gierer, H. Over, K. Jacobi, M. Scheffler, and G. Ertl,
    "Oxygen adsorption on the Ru(1010) surface: Anomalous coverage dependence". Phys. Rev. B 57, 15487-15495 (1998).
    Reprint download: pdf
  28. A.I. Shkrebtii, N. Esser, W. Richter, W.G. Schmidt, F. Bechstedt, B.O. Fimland, A. Kley, and R. Del Sole,
    "Reflectance anisotropy of GaAs(100): Theory and experiment". Phys. Rev. Lett. 81, 721-724 (1998).
    Reprint download: pdf
  29. C. Stampfl, K. Kambe, R. Fasel, P. Aebi, and M. Scheffler,
    "Theoretical analysis of the electronic structure of the stable and metastable c(2x2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra". Phys. Rev. B 57, 15251-15260 (1998).
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  30. C. Stampfl and M. Scheffler,
    "Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory". Israel Journal of Chemistry 38, 409-414 (1998).
    Reprint download: pdf

  31. C. G. Van de Walle, C. Stampfl, and J. Neugebauer,
    "Theory of doping and defects in III-V nitrides". J. Cryst. Growth 189/190, 505-510 (1998).
    Reprint download: pdf
  32. F. Wagner, T. Laloyaux, and M. Scheffler,
    "Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected". Phys. Rev. B 57, 2102-2107 (1998).
    Reprint download: pdf
  33. X.-G. Wang, W. Weiss, Sh.K. Shaikhutdinov, M. Ritter, M. Petersen, F. Wagner, R. Schlögl, and M. Scheffler,
    "The hematite (Alpha-Fe2O3)(0001) surface: Evidence for domains of distinct chemistry". Phys. Rev. Lett. 81, 1038-1041 (1998).
    Reprint download: pdf

  34. C.M. Wei, A. Gross, and M. Scheffler,
    "Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur-covered Pd(100) surface". Phys. Rev. B 57, 15572-15584 (1998).
    Reprint download: pdf
  35. M. Witko and K. Hermann,
    "Different adsorbate binding mechanisms of hydrocarbons: Theoretical studies for Cu(111)-C2H2 and Cu(111)-C2H4". Appl. Catalysis A 172, 85-95 (1998).
    Reprint download: pdf
  36. M. Witko, R. Tokarz, and K. Hermann,
    "Cluster model studies on catalytic properties of vanadium pentoxide". Polish J. Chem. 72, 1565-1583 (1998).
  37. M. Witko, R. Tokarz, and K. Hermann,
    "Surface cluster models for V2O5-studies of the importance of local geometry". Collect. Czech. Chem. Commun. 63, 1355-1367 (1998).
  38. J. Xie and M. Scheffler,
    "Structure and dynamics of Rh surfaces". Phys. Rev. B 57, 4768-4775 (1998).
    Reprint download: pdf
  39. T. Zywietz, J. Neugebauer, and M. Scheffler,
    "Adatom diffusion at GaN(0001) and (0001) surfaces". Appl. Phys. Lett. 73, 487-489 (1998).
    Reprint download: pdf

  40. T.K. Zywietz, J. Neugebauer, M. Scheffler, and J.E. Northrup,
    "Novel reconstruction mechanisms: A comparison between group-III-nitrides and "traditional"III-V-semiconductors". HCM Newsletter (Psi k Network) 29 (1998).
    Reprint download: pdf

  41. T.K. Zywietz, J. Neugebauer, M. Scheffler, J.E. Northrup, and C.G. Van de Walle,
    "Surface structures, surfactants and diffusion at cubic and wurtzite GaN". MRS Internet J. of Nitride Sem. Res. 3, 26 (1998).