FHI
The NOMAD Laboratory

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

Publications

Publications of the NOMAD Laboratory

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2003

Articles

  1. Ch. Adelmann, J. Brault, G. Mula, B. Daudin, L. Lymperakis, and J. Neugebauer,
    "Gallium adsorption on (0001) GaN surfaces" (9 pages). Phys. Rev. B 67, 165419 (2003).

  2. Z. Chen, H. Jiao, G. Seifert, A.H.C. Horn, D.K. Yu, T. Clark, W. Thiel, P. von Ragué Schleyer,
    "The structure and stability of Si60 and Ge60 cages: A computational study", J. Comput. Chem. 24, 948-953 (2003).
  3. I. Czekaj, K. Hermann, and M. Witko,
    "Ab initio density functional theory studies on oxygen stabilization at the V2O3(0001) surface". Surf. Sci. 545, 85-98 (2003).
  4. I. Czekaj, K. Hermann, M. Witko,
    "Relaxation and electronic structure of the V2O3(0001) surface: ab initio cluster model studies". Surf. Sci. 525, 33-45 (2003).
  5. I. Czekaj, M. Witko, K. Hermann,
    "Oxygen adsorption at the V2O3(0001) surface: DFT cluster model studies". Annals of the Polish Chemical Society 2003, Vol. 2, Part III, 899-903. ISBN 83-901844-8-6..
  6. I. Czekaj, M. Witko, K. Hermann,
    "Structure and electronic properties of the V2O3(0001) surface: ab initio density functional theory cluster studies". Surf. Sci. 525, 46-56 (2003).

  7. A. L. da Rosa,
    "Dichtefunktionaltheoretische Untersuchungen zu Anti-Surfactants auf Galliumnitridoberflächen". TU Berlin 2003.

  8. J. L.F. Da Silva, C. Stampfl, and M. Scheffler,
    "Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations". Phys. Rev. Lett. 90, 066104 (2003).
    Reprint download: pdf

  9. D. Domínguez-Ariza, C. Sousa, N.M. Harrison, M.V. Ganduglia-Pirovano, F. Illas,
    "Effect of surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(0 0 1)". Surf. Sci. 522, 185-197 (2003).
    Reprint download: pdf

  10. K.A. Fichthorn, M.L. Merrick, and M. Scheffler,
    "Nanostructures at surfaces from substrate-mediated interactions" (4 pages). Phys. Rev. B 68, 041404(R) (2003).
    Reprint download: pdf

  11. G. Fratesi, G.P. Brivio, P. Rinke, and R.W. Godby,
    "Image resonance in the many-body density of states at a metal surface "(5 pages). Phys. Rev. B 68, 195404 (2003).
    Reprint download: pdf

  12. K. Hermann, I. Czekaj, and M. Witko,
    "Importance of relaxation on the electronic structure of differently terminated vanadium sesquioxide surfaces: ab initio DFT studies". In: Proc. 18th North American Catalysis Society Meeting (NACS 2003), National Science Foundation, The North American Catalysis Society (June 1, 2003), 138.
  13. K. Hermann and K. Reuter,
    "Theoretische Bausteine zum Verständnis katalytischer Reaktionen an Übergangsmetall-Oxidoberflächen". MPG Jahrbuch 2003, CD version.

  14. J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo, and M. Galván,
    "Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices". J. Phys. Chem. B 107, 1432-1437 (2003); J. Phys. Chem. B 107, 9616 (2003).
    Reprint download: pdf

  15. C. Kolczewski and K. Hermann,
    "Identification of oxygen sites at the V2O5 surface by core-level electron spectroscopy: Ab initio cluster studies". J. Chem. Phys. 118, 7599-7610 (2003).
  16. P. Kratzer, E. Penev, and M. Scheffler,
    "Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations". Appl. Surf. Sci. 216, 436-446 (2003).
    Reprint download: pdf
  17. C.D. Lee, Y. Dong, R.M. Feenstra, J.E. Northrup, and J. Neugebauer,
    "Reconstructions of the AlN(0001) surface" (11 pages). Phys. Rev. B 68, 205317 (2003).#C.D. Lee, R.M. Feenstra, J.E. Northrup, L. Lymperakis, and J. Neugebauer,
    "Morphology and surface reconstructions of GaN(1100)". Appl. Phys. Lett. 82, 1793-1795 (2003).
  18. C.D. Lee, R.M. Feenstra, J.E. Northrup, L. Lymperakis, and J. Neugebauer,
    "Morphology and surface reconstructions of m-plane GaN". Mat. Res. Soc. Symp. Proc. 743, L.4.1.1 (2003).
  19. W.X. Li, C. Stampfl, and M. Scheffler,
    "Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics" (15 pages). Phys. Rev. B 68, 165412 (2003).
    Reprint download: pdf
  20. W.X. Li, C. Stampfl, and M. Scheffler,
    "Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation" (16 pages). Phys. Rev. B 67, 045408 (2003).
    Reprint download: pdf
  21. W.X. Li, C. Stampfl, and M. Scheffler,
    "Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst". Phys. Rev. Lett. 90, 256102 (2003).
    Reprint download: pdf
  22. L. Mandreoli, J. Neugebauer, R. Kunert, and E. Schöll,
    "Adatom density kinetic Monte Carlo: A hybrid approach to perform epitaxial growth simulations "(9 pages). Phys. Rev. B 68, 155429 (2003).
    Reprint download: pdf
  23. J. Neugebauer,
    "Surface structure and adatom kinetics of group-III nitrides". In: Nitride Semiconductors, Handbook on Materials and Devices. (Eds.) P. Ruterana, M. Albrecht, J. Neugebauer. WILEY-VCH Verlag GmbH & Co. KgaA, Weinheim 2003, 295-318. ISBN 3-527-40387-6.
  24. J. Neugebauer,
    "Surfactants and antisurfactants on group-III-nitride surfaces". phys. stat. sol. (c) 0, No. 6, 1651-1667 (2003).
  25. J. Neugebauer, T.K. Zywietz, M. Scheffler, J.E. Northrup, H. Chen, and R.M. Feenstra,
    "Adatom kinetics on and below the surface: The existence of a new diffusion channel". Phys. Rev. Lett. 90, 056101 (2003).
    Reprint download: pdf
  26. R. Pentcheva, K.A. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter, and H. Winter,
    "Non-Arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001)". Phys. Rev. Lett. 90, 076101 (2003).
    Reprint download: pdf
  27. K. Reuter and M. Scheffler,
    "Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2" (11 pages). Phys. Rev. B 68, 045407 (2003).
    Reprint download: pdf
  28. K. Reuter and M. Scheffler,
    "First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions". Phys. Rev. Lett. 90, 046103 (2003).
    Reprint download: pdf
  29. P. Ruterana, M. Albrecht, J. Neugebauer (Eds.),
    "Nitride Semiconductors". Handbook on Materials and Devices, WILEY-VCH Verlag GmbH & Co. KgaA, Weinheim 2003, 664 p. ISBN 3-527-40387-6.
  30. R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, Q.K.K. Liu, and M. Scheffler,
    "Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots" (9 pages). Phys. Rev. B 68, 235311 (2003).
    abs,src,ps, European mirror: abs,src,ps
  31. P. Scharoch, J. Neugebauer, and M. Scheffler,
    "Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K" (5 pages). Phys. Rev. B 68, 035403 (2003).
    Reprint download: pdf
  32. M. Scheffler, P. Weinberger (Eds.),
    "Walter Kohn - Personal Stories and Anecdotes Told by Friends and Collaborators". Springer-Verlag, Berlin Heidelberg New York 2003, 309 p. ISBN 3-540-00805-5.
    Order the book at Springer Online; Download a small, representative extract
  33. Q. Sun, K. Reuter, and M. Scheffler,
    "Effect of a humid environment on the surface structure of RuO2(110)" 7 pages. Phys. Rev. B 67, 205424 (2003).
    Reprint download: pdf
  34. M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, M. Scheffler,
    "The Pd(100)-(√5 x √5)R27°-O surface oxide revisited". Surf. Sci. 541, 101-112 (2003).
    Reprint download: pdf
  35. C.G. Van de Walle and J. Neugebauer,
    "Structure and energetics of nitride surfaces under MOCVD growth conditions". J. Cryst. Growth 248, 8-13 (2003).

  36. C. G. Van de Walle & J. Neugebauer,
    "Universal alignment of hydrogen levels in semiconductors, insulators, and solutions". Nature 423, 626-628 (2003).
    Reprint download: pdf

  37. J. Wang, C.Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler, and G. Ertl,
    "Surface coordination chemistry: Dihydrogen versus hydride complexes on RuO2(110)". Angew. Chem. 115, 2201-2204 (2003); Angew. Chem. Int. Ed. 42, 2151-2154 (2003).
    Reprint download: pdf
  38. X.-G. Wang, J.R. Smith, M. Scheffler,
    "Adhesion of copper and alumina from first principles". J. Am. Ceram. Soc. 86, 696-700 (2003).
    Reprint download: pdf

2003

Ph.D. Theses

  1. A. L. da Rosa,
    "Dichtefunktionaltheoretische Untersuchungen zu Anti-Surfactants auf Galliumnitridoberflächen". TU Berlin 2003.

 

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