FHI
The NOMAD Laboratory

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

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Publications

2001

Articles

  1. L. Aballe, C. Rogero, P. Kratzer, S. Gokhale, and K. Horn,
    "Probing interface electronic structure with overlayer quantum-well resonances: Al/Si(111)". Phys. Rev. Lett. 87, 156801 (2001).
    Reprint download: pdf
  2. S.R. Barman, C. Stampfl, P. Häberle, W. Ibanez, Y.Q. Cai, and K. Horn,
    "Collective excitations in alkali metals on Al(111)" (13 pages). Phys. Rev. B 64, 195410 (2001).
    Reprint download: pdf
  3. H. Chen, R.M. Feenstra, J.E. Northrup, J. Neugebauer, and D.W. Greve,
    "Indium incorporation and surface segregation during InGaN growth by molecular beam epitaxy: experiment and theory". MRS Internet Journal of Nitride Semiconductor Research 6, U1-U12 (2001).
  4. P.L. de Andres, F.J. Garcia-Vidal, K. Reuter, F. Flores,
    "Theory of ballistic electron emission microscopy". Prog. Surf. Sci. 66, 3-51 (2001).
    Reprint download: pdf
  5. R. Dohmen, J. Pichlmeier, M. Petersen, F. Wagner, and M. Scheffler,
    "Parallel FP-LAPW for distributed-memory machines". Computing in Science & Engineering 3, No. 4, 18-29 (2001).
    Reprint download: pdf

  6. Ph. Ebert, P. Quadbeck, K. Urban, B. Henninger, K. Horn, G. Schwarz, J. Neugebauer, and M. Scheffler,
    "Identification of surface anion antisite defects in (110) surfaces of III-V semiconductors". Appl. Phys. Lett. 79, 2877-2879 (2001).

  7. P.J. Feibelman, B. Hammer, J.K. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic,
    "The CO/Pt(111) puzzle". J. Phys. Chem. B 105, 4018-4025 (2001).
    Reprint download: pdf
  8. K.A. Fichthorn and M. Scheffler,
    "Substrate-mediated interaction on Ag(111) surfaces from first principles". In: Collective Diffusion on Surfaces: Collective Behaviour and the Role of Adatom Interactions. (Eds.) M.C. Tringides and Z. Chvoj. Kluwer, Dordrecht 2001, 225-236.
    abs, src, ps, European mirror: abs, src, ps
  9. M.V. Ganduglia-Pirovano, M. Scheffler, A. Baraldi, S. Lizzit, G. Comelli, G. Paolucci, and R. Rosei,
    "Oxygen induced Rh 3d5/2 surface core-level shifts on Rh(111)" (11 pages). Phys. Rev. B 63, 205415 (2001).
    Reprint download: pdf
  10. L. Geelhaar, J. Márquez, P. Kratzer, and K. Jacobi,
    "GaAs(2 5 11): A new stable surface within the stereographic triangle". Phys. Rev. Lett. 86, 3815-3818 (2001).
    Reprint download: pdf, ps.gz
  11. M.E. Grillo, P. Sautet,
    "On the nature of RuS2 HDS active sites: insight from ab initio theory". Journal of Molecular Catalysis A: Chemical 174, 239-244 (2001).
    Reprint download: pdf
  12. F. Grosse and J. Neugebauer,
    "Limits and accuracy of valence force field models for InxGa1-xN alloys" (7 pages). Phys. Rev. B 63, 085207 (2001).
    Reprint download: pdf ,ps.gz
  13. A. Haras, M. Witko, D.R. Salahub, K. Hermann, and R. Tokarz,
    "Electronic properties of the VO2(011) surface: Density functional cluster calculations". Surf. Sci. 491, 77-87 (2001).
    Reprint download: pdf
  14. S.B. Healy, C. Filippi, P. Kratzer, E. Penev, and M. Scheffler,
    "The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study". Phys. Rev. Lett. 87, 016105 (2001).
    Reprint download: pdf
  15. K. Hermann, A. Chakrabarti, A. Haras, M. Witko, and B. Tepper,
    "Electronic structure of vanadium dioxide: Ab initio density functional theory studies of periodic and local systems". phys. stat. sol. (a) 187, 137-149 (2001).
  16. K. Hermann and M. Witko,
    "Theory of physical and chemical behavior of transition metal oxides: vanadium and molybdenum oxides". In: Oxide Surfaces, The Chemical Physics of Solid Surfaces, Vol. 9. (Ed.) D.P. Woodruff. Elsevier, Amsterdam 2001, 136-198.
  17. K. Hermann, M. Witko, R. Druzinic, R. Tokarz,
    "Oxygen vacancies at oxide surfaces: ab initio density functional theory studies on vanadium pentoxide". Appl. Phys. A 72, 429-442 (2001).
  18. P. Kratzer and M. Scheffler,
    "Surface Knowledge: Toward a Predictive Theory of Materials". Computing in Science & Engineering 3, No. 6 (Nov./Dec.), 16-25 (2001).
    Preprint download: pdf
  19. C.D. Lee, R.M. Feenstra, A.L. da Rosa, J. Neugebauer, J.E. Northrup,
    "Silicon on GaN(0001) and (0001) surfaces". J. Vac. Sci. Technol. B 19, 1619-1625 (2001).
  20. S. Limpijumnong, C.G. Van de Walle, J. Neugebauer,
    "Passivation and doping due to hydrogen in III-nitrides". phys. stat. sol. (b) 228, 303-307 (2001).
  21. S. Limpijumnong, C.G. Van de Walle, and J. Neugebauer,
    "Stability, diffusion, and complex formation of beryllium in wurtzite GaN". In: GaN and Related Alloys. (Eds.) U. Mishra, M.S. Shur, C.M. Wetzel, B. Gil, and K. Kishino. Mat. Res. Soc. Symp. Proc. 639, G4.3 (2001).
  22. S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel,
    "Surface core level shifts of clean and oxygen covered Ru(0001)" (14 pages). Phys. Rev. B 63, 205419 (2001).
    Reprint download: pdf, ps.gz
  23. J. Márquez, P. Kratzer, L. Geelhaar, K. Jacobi, and M. Scheffler,
    Atomic structure of the stoichiometric GaAs(114) surface. Phys. Rev. Lett. 86, 115-118 (2001).
    Reprint download: pdf, ps.gz
  24. J. Neugebauer,
    "Ab initio analysis of surface structure and adatom kinetics of group-III nitrides". phys. stat. sol. (a) 227, 93-114 (2001).
  25. E. Penev, P. Kratzer, and M. Scheffler,
    "Effect of strain on surface diffusion in semiconductor heteroepitaxy" (9 pages). Phys. Rev. B 64, 085401 (2001).
    Reprint download: pdf
  26. K. Reuter and M. Scheffler,
    "Composition, structure, and stability of RuO2(110) as a function of oxygen pressure" (11 pages). Phys. Rev. B 65, 035406 (2001); Erratum: Phys. Rev. B 75, 049901(E) (2007).
    Reprint download: pdf
    Reprint download: pdf
  27. K. Reuter and M. Scheffler,
    "Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110)". Surf. Sci. 490, 20-28 (2001).
    Preprint download: pdf
  28. C.O. Rodriguez, M.V. Ganduglia-Pirovano, E.L. Peltzer y Blancá, and M. Petersen,
    "First-principles study of hyperfine fields in a Cd impurity in the Fe/Ag(100) interface" (7 pages). Phys. Rev. B 64, 144419 (2001).
    Reprint download: pdf
  29. C.O. Rodriguez, M.V. Ganduglia-Pirovano, E.L. Peltzer y Blancá, M. Petersen, and P. Novák,
    "Orbital and dipolar contributions to the hyperfine fields in bulk bcc Fe, hcp Co and at the Fe/Ag(100) interface: The inclusion of orbital polarization" (7 pages). Phys. Rev. B 63, 184413 (2001).
    Reprint download: pdf
  30. A. Schindlmayr,
    "Self-consistency and vertex corrections beyond the GW approximation". In: Recent Research Developments in Physics, Vol. 2. (Ed.) S.G. Pandalai. Transworld Research Network, Trivandrum 2001, 277-288.
  31. A. Schindlmayr, P. García-González, and R.W. Godby,
    "Diagrammatic self-energy approximations and the total particle number" (6 pages). Phys. Rev. B 64, 235106 (2001).
    Reprint download: pdf
  32. G. Schwarz, J. Neugebauer, and M. Scheffler,
    "Point defects on III-V semiconductor surfaces". In: Proc. 25th Int. Conf. Phys. Semicond.. (Eds.) N. Miura, T. Ando. Springer Proc. in Physics, Vol. 87, Springer, Berlin/Heidelberg 2001, p. 1377-1380.
    abs,src,ps, European mirror: abs,src,ps
  33. K. Tatarczyk, A. Schindlmayr, and M. Scheffler,
    "Exchange-correlation kernels for excited states in solids" (7 pages). Phys. Rev. B 63, 235106 (2001).
    Reprint download: pdf
  34. R. Tokarz-Sobieraj, K. Hermann, M. Witko, A. Blume, G. Mestl, and R. Schlögl,
    "Properties of oxygen sites at the MoO3(010) surface: density functional theory cluster studies and photoemission experiments". Surf. Sci. 489, 107-125 (2001).
    Reprint download: pdf
  35. C.G. Van de Walle, S. Limpijumnong, and J. Neugebauer,
    "First-principles studies of beryllium doping of GaN (17 pages)". Phys. Rev. B 63, 245205 (2001).
    Reprint download: pdf
  36. L.G. Wang, P. Kratzer, M. Scheffler, Q.K.K. Liu,
    "Island dissolution during capping layer growth interruption". Appl. Phys. A 73, 161-165 (2001).
    Reprint download: pdf
  37. M. Witko, R. Tokarz, J. Haber, K. Hermann,
    "Electronic structure of vanadyl pyrophosphate: cluster model studies". J. Mol. Catal. A: Chem. 166, 59-72 (2001).
    Reprint download: pdf
  38. X. Yin and K. Hermann,
    "Structural and magnetic properties of ultrathin fcc Fe films on Cu(001): full-potential LAPW studies" (8 pages). Phys. Rev. B 63, 115417 (2001).
    Reprint download: pdf

  39. Ph. Eggert,
    "Selbstenergierechnungen an der Si(001)-Oberfläche". FU Berlin 2001.

  40. S. Lorenz,
    "Reactions on surfaces with neural networks". TU Berlin 2001.
    Reprint download: pdf
  41. J. Neugebauer,
    "Ab initio analysis of group-III nitrides: Defects, Interfaces, and Surfaces". TU Berlin 2001.