Publications in 2004


  1. K. Delaney, P. García-González, A. Rubio, P. Rinke, and R.W. Godby,
    "Comment on "Band-gap problem in semiconductors revisited: Effects of core states and many-body self-consistency"". Phys. Rev. Lett. 93, 249701 (2004).
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  2. E. Duplock, M. Scheffler, and P.J.D. Lindan,
    "Hallmark of perfect graphene". Phys. Rev. Lett. 92, 225502 (2004).
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  3. K. Fichthorn and M. Scheffler,
    "Nanophysics - A step up to self-assembly". Nature 429, 617-618 (2004).
    Reprint download: pdf
  4. A. Fielicke, A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure determination of isolated metal clusters via far-infrared spectroscopy". Phys. Rev. Lett. 93, 023401 (2004).
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  5. J. Ireta, J. Neugebauer, and M. Scheffler,
    "On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality". J. Chem. Phys. A 108, 5692-5698 (2004).
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  6. C. Kolczewski, K. Hermann,
    "Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V2O5(0 1 0) surface". Surf. Sci. 552, 98-110 (2004).
    Reprint download: pdf
  7. P. Kratzer,
    "Atomistic simulations of processes at surfaces". In: Predictive Simulation of Semiconductor Processing: Status and Challenges. Springer Series in Materials Science, Vol. 72. (Eds.) J. Dabrowski, E.R. Weber. Springer-Verlag Berlin Heidelberg 2004, 39-72. ISBN 3-540-20481-4.
  8. S.M. Lee, S.-H. Lee, and M. Scheffler,
    "Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface" (6 pages). Phys. Rev. B 69, 125317 (2004).
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  9. S. Lorenz, A. Groß, M. Scheffler,
    "Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks". Chem. Phys. Lett. 395, 210-215 (2004).
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  10. E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler,
    "Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures". Phys. Rev. Lett. 92, 046101 (2004).
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  11. L. Lymperakis, J. Neugebauer, M. Albrecht, T. Remmele, and H.P. Strunk,
    "Strain induced deep electronic states around threading dislocations in GaN". Phys. Rev. Lett. 93, 196401 (2004).
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  12. J. Márquez, P. Kratzer, and K. Jacobi,
    "Structure and morphology of the As-rich and the stoichiometric GaAs(114) surface". J. Appl. Phys. 95, 7645-7654 (2004).
  13. E. Penev, P. Kratzer, and M. Scheffler,
    "Atomic structure of the GaAs(001)-c(4 x 4) surface: First-principles evidence for diversity of heterodimer motifs". Phys. Rev. Lett. 93, 146102 (2004).
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  14. E. Penev, S. Stojkovic, P. Kratzer, and M. Scheffler,
    "Anisotropic diffusion of In adatoms on pseudomorphic InxGa1-xAs(001) films: First-principles total energy calculations" (10 pages). Phys. Rev. B 69, 115335 (2004).
  15. R. Püttner, R., C. Kolczewski, M. Martins, A.S. Schlachter, G. Snell, M. Sant'Anna, J. Viefhaus, K. Hermann, G. Kaindl,
    "The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied σ-type orbitals". Chem. Phys. Lett. 393, 361-366 (2004).
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  16. K. Reuter, D. Frenkel, and M. Scheffler,
    "The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics". Phys. Rev. Lett. 93, 116105 (2004).
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  17. K. Reuter and M. Scheffler,
    "Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics". Appl. Phys. A 78, 793-798 (2004).
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  18. P. Rinke, K. Delaney, P. García-González, and R.W. Godby,
    "Image states in metal clusters" (5 pages). Phys. Rev. A 70, 063201 (2004).
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  19. J. Rogal, K. Reuter, and M. Scheffler,
    "Thermodynamic stability of PdO surfaces" (8 pages). Phys. Rev. B 69, 075421 (2004).
    Reprint download: pdf
  20. A.R. Smith, R. Yang, H. Yang, W.R.L. Lambrecht, A. Dick, J. Neugebauer,
    "Aspects of spin-polarized scanning tunneling microscopy at the atomic scale: experiment, theory, and simulation". Surf. Sci. 561, 154-170 (2004).
    Reprint download: pdf
  21. Q. Sun, K. Reuter, and M. Scheffler,
    "Hydrogen adsorption at RuO2(110): Density-functional calculations"(12 pages). Phys. Rev. B 70, 235402 (2004).
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  22. M. Todorova, K. Reuter, and M. Scheffler,
    "Oxygen overlayers on Pd(111) studied by density functional theory". J. Phys. Chem. B 108, 14477-14483 (2004).
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  23. R. Tokarz-Sobieraj, R. Grybos, M. Witko, and K. Hermann,
    "Oxygen sites at molybdena and vanadia surfaces: Energetics of the re-oxidation process". Collection of Czechoslovak Chemical Communications 69, 121-140 (2004). ISSN 0010-0765.
  24. H. Wu, M. Hortamani, P. Kratzer, and M. Scheffler,
    "First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001)". Phys. Rev. Lett. 92, 237202 (2004).
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  25. D.K. Yu and M. Scheffler,
    "First-principles study of low-index surfaces of lead" (8 pages). Phys. Rev. B. 70, 155417 (2004).
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Diploma Theses

  1. A. Badinski,
    "Electronic correlation calculations of small molecules with quantum Monte Carlo methods". TU Berlin 2004.
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Ph.D. Theses

  1. J. Behler,
    "Dissociation of Oxygen Molecules on the Al(111) Surface". TU Berlin 2004.
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  2. C. Friedrich,
    "Geometrische, elektronische und vibronische Eigenschaften der reinen und defektbehafteten V2O5(010)-Oberfläche und deren Wechselwirkung mit Adsorbaten: Theoretische Untersuchungen". FU Berlin 2004.
  3. L. Mandreoli,
    "Density Based Kinetic Monte Carlo Methods". TU Berlin 2004.
  4. M. Todorova,
    "Oxidation of Palladium Surfaces". TU Berlin 2004.
    Reprint download: pdf


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