THEORY DEPARTMENT
Fritz Haber Institute of the Max Planck Society

Publications in 1997

Articles

  1. P. Alippi, P. La Rocca, and G.B. Bachelet,
    "Alkali-metal plasmons, pseudopotentials, and optical sum rules". Phys. Rev. B 55, 13835-13841 (1997).
    Reprint download: pdf
  2. P. Alippi, P.M. Marcus, and M. Scheffler,
    "Strained tetragonal states and bain paths in metals", Phys. Rev. Lett. 78, 3892-3895 (1997).
    Reprint download: pdf
  3. M. Arnold, G. Hupfauer, P. Bayer, L. Hammer, K. Heinz, B. Kohler, and M. Scheffler,
    "Hydrogen on W(110): an adsorption structure revisited". Surf. Sci. 382, 288-299 (1997).
    Reprint download: pdf
  4. M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler,
    "Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics". Comput. Phys. Commun. 107, 187-222 (1997).
    Reprint download: pdf
  5. M. Bockstedte and M. Scheffler,
    "Theory of self-diffusion in GaAs". Z. Phys. Chem. 200, 195-207 (1997).
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  6. W. Brenig, A. Gross, U. Höfer, and R. Russ,
    "Adsorption-desorption of H2/Si: A 5-D dynamical model". phys. stat. solidi (a) 159, 75-90 (1997).
  7. J.-H. Cho and M. Scheffler,
    "Surface relaxation and ferromagnetism of Rh(001)", Phys. Rev. Lett. 78, 1299-1302 (1997).
    Reprint download: pdf
  8. A. Fleszar, R. Stumpf, and A.G. Eguiluz,
    "One-electron excitations, correlation effects, and the plasmon in cesium metal". Phys. Rev. B 55, 2068-2072 (1997).
    Reprint download: pdf
  9. M.V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler,
    "Adlayer core-level shifts of random metal overlayers on transition-metal substrates", Phys. Rev. Lett. 78, 1807-1810 (1997).
    Reprint download: pdf
  10. A. Gross, M. Bockstedte, and M. Scheffler,
    "Ab initio molecular dynamics study of the desorption of D2 from Si(100)". Phys. Rev. Lett. 79, 701-704 (1997).
    Reprint download: pdf
  11. A. Gross and M. Scheffler,
    "Role of zero-point effects in catalytic reactions involving hydrogen". J. Vac. Sci. Technol. A 15, 1624-1629 (1997).
    Reprint download: abs, src, ps, European mirror: abs, src, ps
  12. A. Gross and M. Scheffler,
    "Steering and isotope effects in the dissociative adsorption of H2/Pd(100)". In: Frontiers in Materials Modelling and Design V, Eds. V. Kumar, S. Sengupta, B. Raj. Springer Proc. in Physics, Springer, Heidelberg 1997, 285-292.
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  13. A. Gross and M. Scheffler,
    "Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H2/Pd(100)", Prog. Surf. Sci. 53, 187-196 (1997).
    Reprint download: pdf
  14. K. Hermann,
    "General method to select convenient lattice vectors on a surface with arbitrary Miller indices", Surf. Rev. Lett. 4, 1063-1069 (1997).
  15. K. Hermann, M. Witko, and A. Michalak,
    "Structure, bonding, and reactivity at molybdenum oxide (MoO3) surfaces". In: Preprints Symposium on Advances and Applications of Computational Chemical Modeling to Hetereogeneous Catalysis, Ed. Division of Petroleum Chemistry, Inc., American Chemical Society 1997, 42, 106-109.
  16. A. Kley, P. Ruggerone, and M. Scheffler,
    "Novel diffusion mechanism on the GaAs (001) surface: the role of adatom-dimer interaction". Phys. Rev. Lett. 79, 5278-5281 (1997).
    Reprint download: pdf
  17. B. Kohler, P. Ruggerone, and M. Scheffler,
    "Ab initio study of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110)". Phys. Rev. B 56, 13503-13518 (1997).
    Reprint download: pdf
  18. A. Michalak, M. Witko, and K. Hermann,
    "Ethylene adsorption on the Cu(111) surface: DFT cluster studies". J. Mol. Catal. A 119, 213-221 (1997).
    Reprint download: pdf
  19. A. Michalak, M. Witko, and K. Hermann,
    "Density functional cluster studies on the (010) surface of vanadium pentoxide". Surf. Sci. 375, 385-394 (1997).
    Reprint download: pdf
  20. S. Narasimhan and M. Scheffler,
    "A model for the thermal expansion of Ag(111) and other metal surfaces". Z. Phys. Chem. 202, 253-262 (1997).
    Reprint download: abs, src, ps, European mirror: abs, src, ps
  21. J.E. Northrup, R. Di Felice, and J. Neugebauer,
    "Atomic structure and stability of AIN(0001) and (0001) surfaces". Phys. Rev. B 55, 13878-13883 (1997).
    Reprint download: pdf
  22. J.E. Northrup, R. Di Felice, and J. Neugebauer,
    "Energetics of H and NH2 on GaN(1010) and implications for the origin of nanopipe defects". Phys. Rev. B 56, R4325-R4328 (1997).
    Reprint download: pdf
  23. E. Pehlke, N. Moll, A. Kley, and M. Scheffler,
    "Shape and stability of quantum dots". Appl. Phys. A 65, 525-534 (1997).
    Reprint download: pdf, abs, ps(gzipped), European mirror: abs, ps(gzip)
  24. E. Pehlke, N. Moll, and M. Scheffler,
    "The equilibrium shape of quantum dots". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 23-32.
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  25. M. Petersen, P. Ruggerone, and M. Scheffler,
    "He scattering from metal surfaces". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 43-52.
  26. M.J. Puska, T. Korhonen, R.M. Nieminen, and A.P. Seitsonen,
    "Two-component density-functional calculations for positrons trapped by defects in solids". Appl. Surf. Sci. 116, 293-299 (1997).
    Reprint download: pdf
  27. S. Quassowski and K. Hermann,
    "Theory of alkali-induced reconstruction of the Cu(100) surface". Surf. Rev. Lett. 4, 1209-1214 (1997).
    Reprint download: abs, src, ps, European mirror: abs, src, ps
  28. C. Ratsch, P. Ruggerone, and M. Scheffler,
    "Density-functional theory of surface diffusion and epitaxial growth of metals". In: Surface Diffusion: Atomistic and Collective Processes, (Ed.) M.C. Tringides. NATO ASI Series B: Physics Vol. 360, Plenum Press, New York 1997, 83-101.
    'Reprint download: pdf, abs, src, ps, European mirror: abs, src, ps
  29. C. Ratsch, A.P. Seitsonen, and M. Scheffler,
    "Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111)". Phys. Rev. B 55, 6750-6753 (1997).
    Reprint download: pdf
  30. P. Ruggerone, A. Kley, and M. Scheffler,
    "Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions". (Ed.) Z. Szotek. HCM Newsletter (Psi k Network), 21, 75-87 (1997).
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  31. P. Ruggerone, A. Kley, and M. Scheffler,
    "Microscopic aspects of homoepitaxial growth". Progress in Surf. Sci. 54, 331-340 (1997).
    Reprint download: pdf
  32. P. Ruggerone, A. Kley, and M. Scheffler,
    "Microscopic processes behind metal homoepitaxy". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 33-42.
  33. P. Ruggerone, C. Ratsch, and M. Scheffler,
    " Density-functional theory of epitaxial growth of metals". In: Growth and Properties of Ultrathin Epitaxial Layers, Eds. D.A. King, D.P. Woodruff. The Chemical Physics of Solid Surfaces, Vol. 8, Elsevier, Amsterdam 1997, 490-544.
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  34. S. Schwegmann, A.P. Seitsonen, H. Dietrich, H. Bludau, H. Over, K. Jacobi, and G. Ertl,
    "The adsorption of atomic nitrogen on Ru(0001): Geometry and energetics". Chem. Phys. Lett. 264, 680-686 (1997).
    Reprint download: abs, src, ps, European mirror: abs, src, ps
  35. A.R. Smith, R.M. Feenstra, D.W. Greve, J. Neugebauer, and J.E. Northrup,
    "Reconstructions of the GaN(0001) surface". Phys. Rev. Lett. 79, 3934-3937 (1997).
    Reprint download: pdf
  36. C. Stampfl and M. Scheffler,
    "Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O2- CO2". Phys. Rev. Lett. 78, 1500-1503 (1997).
    Reprint download: pdf
  37. C. Stampfl and M. Scheffler,
    "Mechanism of efficient carbon monoxide oxidation at Ru(0001)". J. Vac. Sci. Technol. A 15, 1635-1641 (1997).
    Reprint download: abs, src, ps, European mirror: abs, src, ps
  38. C. Stampfl and M. Scheffler,
    "Study of CO oxidation over Ru(0001) at high gas pressures", Surf. Sc. 377-379, 808-812 (1997).
    Reprint download: pdf
  39. D. Tománek, S. Wilke, and M. Scheffler,
    "Hydrogen-induced polymorphism of the Pd(110) surface". Phys. Rev. Lett. 79, 1329-1332 (1997).
    Reprint download: pdf
  40. C.G. Van de Walle and J. Neugebauer,
    "Defects and doping in III-V nitrides". In: Proc. 19th Int. Conf. on Defects in Semiconductors, (Eds.) G. Davies, M. H. Nazaré. Mat. Sci. Forum 258-263, Trans Tech, Zürich 1997, p. 19.
  41. C.G. Van de Walle and J. Neugebauer,
    "Small valence-band offsets at GaN/InGaN heterojunctions". Appl. Phys. Lett. 70, 2577-2579 (1997).
  42. C.G. Van de Walle and J. Neugebauer,
    "Theory of point defects and interfaces". In: III-V Nitrides, (Eds.) F.A. Ponce, T.D. Moustakas, I. Akasaki, B.A. Monemar. MRS Symposia Proc. 449, MRS, Pittsburgh, Pennsylvania 1997, p. 861.
  43. M.A. Van Hove, K. Hermann, and P.R. Watson,
    "The surface structure database: SSD". Surf. Rev. Lett. 4, 1071-1075 (1997).
  44. M. Witko, K. Hermann, R. Tokarz, and A. Michalak,
    "Cluster studies on adsorption and reactions at the V2O5(010) surface". In: Preprints Symposium on Advances and Applications of Computational Chemical Modeling to Hetereogeneous Catalysis, Ed. Division of Petroleum Chemistry, Inc., American Chemical Society 1997, 42, 94-97.
  45. B.D. Yu and M. Scheffler,
    "Ab initio study of step formation and self-diffusion on Ag(100)". Phys. Rev. B 55, 13916-13924 (1997).
    Reprint download: pdf
  46. B.D. Yu and M. Scheffler,
    "Physical origin of exchange diffusion on fcc(100) metal surfaces". Phys. Rev. B 56, R15569-R15572 (1997).
    Reprint download: pdf

Ph.D. Theses

  1. F. Grosse,
    "Simulation des Wachstums und Berechnung optischer Eigenschaften von Halbleiterquantenstrukturen". HU Berlin 1997.
  2. A. Kley,
    "Theoretische Untersuchungen zur Adatomdiffusion auf niederindizierten Oberflächen von GaAs". TU Berlin 1997.
  3. S. Quassowski,
    "Elektronische Struktur dünner Alkalischichten und Inseln: Cluster und Bandstrukturuntersuchungen". FU Berlin 1997.

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