The NOMAD Laboratory

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


2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994 1993 1992 1991 1990 Before1990



  1. S.N. Behera, B.K. Panda, S. Mukherjee, and P. Entel,
    "A comparison of different orthogonal tight-binding molecular dynamics simulation methods for silicon clusters". Phase Transitions 75, 41-50 (2002).
    Reprint download: ps
  2. S.C. Erwin, S.-H. Lee, and M. Scheffler,
    "First-principles study of nucleation, growth, and interface structure on Fe/GaAs" (10 pages). Phys. Rev. B 65, 205422 (2002).
    Reprint download: pdf
  3. R.M. Feenstra, J.E. Northrup, J. Neugebauer,
    "Review of structure of bare and adsorbate-covered GaN(0001) surfaces". MRS Internet J. Nitride Semicond. Res. 7(3), 1-27 (2002).
    Reprint download: pdf
  4. K.A. Fichthorn, M.L. Merrick, R. Pentcheva, and M. Scheffler,
    "Island nucleation in metal thin-film growth". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer, Dordrecht 2002, 87-97.
  5. K.A. Fichthorn, M.L. Merrick, M. Scheffler,
    "A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions". Appl. Phys. A 75, 17-23 (2002).
    Reprint download: pdf
  6. C. Filippi, S.B. Healy, P. Kratzer, E. Pehlke, and M. Scheffler,
    "Quantum Monte Carlo calculations of H2 dissociation on Si(001)". Phys. Rev. Lett. 89, 166102 (2002).
    Reprint download: pdf
  7. M. Fuchs, J.L.F. Da Silva, C. Stampfl, J. Neugebauer, and M. Scheffler,
    "Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation" (13 pages). Phys. Rev. B 65, 245212 (2002).
    Reprint download: pdf
  8. M.V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler,
    "Stability of subsurface oxygen at Rh(111)" (9 pages). Phys. Rev. B 65, 245426 (2002).
    Reprint download: pdf
  9. L. Geelhaar, Y. Temko, J. Márquez, P. Kratzer, and K. Jacobi,
    "Surface structure of GaAs(2 5 11)". Phys. Rev. B 65, 155308 (2002).
    Reprint download: pdf
  10. M. Hedström, A. Schindlmayr, and M. Scheffler,
    "Quasiparticle calculations for point defects on semiconductor surfaces". phys. stat. sol. (b) 234, 346-353 (2002).
    abs, src, ps, European mirror: abs, src, ps
  11. P. Kratzer, E. Penev, M. Scheffler,
    "First-principles studies of kinetics in epitaxial growth of III-V semiconductors". Appl. Phys. A 75, 79-88 (2002).
    Reprint download: pdf
  12. P. Kratzer and M. Scheffler,
    "Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors" (4 pages). Phys. Rev. Lett. 88, 036102 (2002).
    Reprint download: pdf
  13. G.-J. Kroes, A. Gross, E.-J. Baerends, M. Scheffler, and D.A. McCormack,
    "Quantum theory of dissociative chemisorption on metal surfaces". Acc. Chem. Res. 35, 193-200 (2002).
    Reprint download: pdf
  14. S.M. Lee, S.-H. Lee, and M. Scheffler,
    "Comment on "Anomalous mobility of strongly bound surface species: Cl on GaAs(001)-c(8x2)"" (1 page). Phys. Rev. Lett. 89, 239601 (2002).
    Reprint download: pdf
  15. W.X. Li, C. Stampfl, and M. Scheffler,
    "Oxygen adsorption on Ag(111): A density-functional theory investigation" (19 pages). Phys. Rev. B 65, 075407 (2002).
    Reprint download: pdf
  16. J.-S. McEwen, S.H. Payne, C. Stampfl,
    "Phase diagram of O/Ru(0 0 0 1) from first principles". Chem. Phys. Lett. 361, 317-320 (2002).
    Reprint download: pdf
  17. J.E. Northrup, J. Neugebauer, D.C. Look, S.F. Chichibu, H. Riechert (Eds.),
    "GaN and related alloys-2001". MRS Symp. Proc., Vol. 693, Materials Research Society, Warrendale 2002, 860 p. ISBN 1-55899-629-X.
  18. R. Pentcheva and M. Scheffler,
    "Initial adsorption of Co on Cu(001): A first-principles investigation" (11 pages). Phys. Rev. B 65, 155418 (2002).
    Reprint download: pdf
  19. K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler,
    "Metastable precursors during the oxidation of the Ru(0001) surface" (10 pages). Phys. Rev. B 65, 165403 (2002).
    Reprint download: pdf
  20. K. Reuter, C. Stampfl, M.V. Ganduglia-Pirovano, M. Scheffler,
    "Atomistic description of oxide formation on metal surfaces: the example of ruthenium". Chem. Phys. Lett. 352, 311-317 (2002).
    Reprint download: pdf
  21. A.L. Rosa, J. Neugebauer, J.E. Northrup, C.-D. Lee, and R.M. Feenstra,
    "Adsorption and incorporation of silicon at GaN(0001) surfaces". Appl. Phys. Lett. 80, 2008-2010 (2002).
  22. M. Scheffler and P. Kratzer,
    "Ab inito thermodynamics and statistical mechanics of diffusion, growth, and self-assembly of quantum dots". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer Academic Publishers, Dordrecht 2002, 355-369.
  23. C. Stampfl, M.V. Ganduglia-Pirovano, K. Reuter, M. Scheffler,
    "Catalysis and corrosion: the theoretical surface-science context". Surf. Sci. 500, 368-394 (2002).
    Reprint download: pdf
  24. C. Stampfl and M. Scheffler,
    "Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001)" (11 pages). Phys. Rev. B 65, 155417 (2002).
    Reprint download: pdf
  25. M. Todorova, W.X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler,
    "Role of sub-surface oxygen in oxide formation at transition metal surfaces". Phys. Rev. Lett. 89, 096103 (2002).
    Reprint download: pdf
  26. C.G. Van de Walle, J.E. Northrup, and J. Neugebauer,
    "Effects of stoichiometry on point defects and impurities in gallium nitride". In: Physics of Microstructured Semiconductors, Vol. 27, Proc. of the 4th Symposium on Non-Stoichiometric III-V Compounds, Asilomar, CA, October 2-4, 2002. (Eds.) P. Specht, T.R. Weatherford, P. Kiesel, S. Malzer. University of Erlangen 2002, 11-18.
  27. C.G. Van de Walle and J. Neugebauer,
    "First-principles surface phase diagram for hydrogen on GaN surfaces". Phys. Rev. Lett. 88, 066103 (2002).
    Reprint download: pdf
  28. C.G. Van de Walle and J. Neugebauer,
    "Role of hydrogen in surface reconstructions and growth of GaN". J. Vac. Sci. Technol. B 20, 1640-1646 (2002).
  29. M.A. Van Hove, K. Hermann, and P.R. Watson,
    "Adsorbate-induced changes in surface structure on metals and semiconductors". In: Physics of Covered Solid Surfaces, Subvolume A: Adsorbed Layers on Surfaces, Part 2: Measuring Techniques and Surface Properties Changed by Adsorption, Chapter 4: Adsorbate-Induced Changes of Substrate Properties. (Ed.) Hans P. Bonzel. Springer, Berlin-Heidelberg-New York 2002. ISBN: 3-540-41224-7. Title of Series: Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, Group III: Condensed Matter, Vol. 42A (Part 2), 4.1./1-4.1/122.
  30. M.A. Van Hove, K. Hermann, and P.R. Watson,
    "The NIST surface structure database - SSD version 4". Acta Cryst. B 58, 338-342 (2002).
  31. X.-G. Wang, J.R. Smith, and M. Scheffler,
    "Effect of hydrogen on Al2O3/Cu interfacial structure and adhesion" (4 pages). Phys. Rev. B 66, 073411 (2002).
    Reprint download: pdf
  32. L. Ismer,
    "Protonentransport in Wasserstoffbrückenbindungen". TU Berlin 2002.
    Reprint download: pdf
  33. J. Rogal,
    "Elektronenstruktur und Stabilität von Pd und PdO (Dichtefunktionaltheorierechnungen)". FU Berlin 2002.
    Reprint download: pdf
  34. M. Wahn,
    "Implementation und Analyse des exakten Austauschfunktionals in der Dichtefunktionaltheorie". TU Berlin 2002.
  35. J. L.F. Da Silva,
    "The nature and behavior of rare-gas atoms on metal surfaces". TU Berlin 2002.
    Reprint download: pdf
  36. E. Penev,
    "On the theory of surface diffusion in InAs/GaAs(001)heteroepitaxy". TU Berlin 2002.
    Reprint download: pdf
  37. G. Schwarz,
    "Untersuchungen zu Defekten auf und nahe der (110)-Oberfläche von GaAs und weiteren III-V-Halbleitern". TU Berlin 2002.

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