The NOMAD Laboratory

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




  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.