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

1999

Articles

  1. M. Arnold, A. Fahmi, W. Frie, L. Hammer, and K. Heinz,
    "Unusual multilayer relaxation of the Mo(111) surface induced by hydrogen". J. Phys.: Condens. Matter 11, 1873-1888 (1999).
  2. M. Bonn, S. Funk, Ch. Hess, D.N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, G. Ertl,
    "Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001)". Science 285, 1042-1045 (1999).
    Reprint download: pdf
  3. A.M. Chaka, M. Scheffler,
    "Quantum mechanics and the automobile: Tailoring the reactivity of sulfur for lubricant applications". ACS Preprints 44, 297-301 (1999).
  4. A. Chakrabarti, K. Hermann, R. Druzinic, M. Witko, F. Wagner, and M. Petersen,
    "Geometric and electronic structure of vanadium pentoxide: A density functional bulk and surface study". Phys. Rev. B 59, 10583-10590 (1999).
    Reprint download: pdf
  5. A. Eichler, J. Hafner, A. Groß, and M. Scheffler,
    "Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations". Chem. Phys. Lett. 311, 1-7 (1999).
    Reprint download: pdf

  6. A. Eichler, J. Hafner, A. Groß, and M. Scheffler,
    "Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations". Phys. Rev. B 59, 13297-13300 (1999).
    https://doi.org/10.1103/PhysRevB.59.13297
    Reprint download: pdf

  7. M. Fuchs and M. Scheffler,
    "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory". Comput. Phys. Commun. 119, 67-98 (1999).
    Reprint download: pdf

  8. M.V. Ganduglia-Pirovano and M. Scheffler,
    "Structural and electronic properties of chemisorbed oxygen on Rh(111)". Phys. Rev. B 59, 15533-15543 (1999).
    Reprint download: pdf

  9. L. Geelhaar, J. Márquez, K. Jacobi, A. Kley, P. Ruggerone, and M. Scheffler,
    "A scanning tunneling microscopy study of the GaAs(112) surfaces". Microelectronics Journal 30, 393-396 (1999).
    Reprint download: pdf

  10. X. Gonze and M. Scheffler,
    "Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory". Phys. Rev. Lett. 82, 4416-4419 (1999).
    Reprint download: pdf

  11. A. Gross, M. Scheffler, M.J. Mehl, and D.A. Papaconstantopoulos,
    "Ab initio based tight-binding Hamiltonian for the dissociation of molecules at surfaces". Phys. Rev. Lett. 82, 1209-1212 (1999).
    Reprint download: pdf
  12. F. Grosse, A. Kley, M. Scheffler, and R. Zimmermann,
    "Self-organized growth on V-grooved substrates". In: Proc. 24th Int. Conf. on The Physics of Semiconductors, (Ed.) D. Gershoni. World Scientific, Singapore 1999, CD-ROM, Section VII: One and Zero Dimensional Systems, Subsection C: Mesoscopic Systems, No. 7.
  13. F. Grosse, J. Neugebauer, and M. Scheffler,
    "Phase stability and segregation of InxGa1-xN alloys". In: Proc. 24th Int. Conf. on The Physics of Semiconductors, (Ed.) D. Gershoni. World Scientific, Singapore 1999, CD-ROM, Section IX: Wide Band Gap Materials (SiC, GaN, II-VI, etc.), Subsection A: Growth, No. 3.
  14. N.M. Harrison, X.-G. Wang, J. Muscat, and M. Scheffler,
    "The influence of soft vibrational modes on our understanding of oxide surface structure". Faraday Discuss. 114, 305-312 (1999).
    Reprint download: pdf
  15. K. Hermann, A. Chakrabarti, R. Druzinic, and M. Witko,
    "Ab initio density functional theory studies of hydrogen adsorption at the V2O5(010) surface". phys. stat. sol. (a) 173, 195-208 (1999).
  16. K. Hermann and M. Witko,
    "Binding schemes of adsorbates at metal surfaces: theoretical cluster studies". J. Molecular Structure (Theochem) 458, 81-92 (1999).
  17. K. Hermann, M. Witko, and R. Druzinic,
    "Electronic properties, structure and adsorption at vanadium oxide: density functional theory studies". Faraday Discuss. 114, 53-66 (1999).
  18. K. Hermann, M. Witko, R. Druzinic, A. Chakrabarti, B. Tepper, M. Elsner, A. Gorschlüter, H. Kuhlenbeck, and H.-J. Freund,
    "Properties and identification of oxygen sites at the V2O5(010) surface: theoretical cluster studies and photoemission experiments". Jnl. of Electron Spectroscopy and Related Phen. 98-99, 245-256 (1999).
    Reprint download: pdf
  19. K. Hermann, M. Witko, and A. Michalak,
    "Density functional studies of the electronic structure and adsorption at molybdenum oxide surfaces". Catal. Today 50, 567-577 (1999).
    Reprint download: pdf
  20. K. Jacobi, J. Platen, C. Setzer, J. Márquez, L. Geelhaar, C. Meyne, W. Richter, A. Kley, P. Ruggerone, and M. Scheffler,
    "Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (112)B surfaces". Surf. Sci. 439, 59-72 (1999).
    Reprint download: pdf
  21. H.W. Kim, J.R. Ahn, J.W. Chung, B.D. Yu, and M. Scheffler,
    "Alkali metal (Li, K) induced reconstructions of the W(001) surface". Surf. Sci. 430, L515-L520 (1999).
    Reprint download: pdf

  22. P. Kratzer, C.G. Morgan, and M. Scheffler,
    "Model for nucleation in GaAs homoepitaxy derived from first principles". Phys. Rev. B 59, 15246-15252 (1999).
    Reprint download: pdf

  23. V.P. LaBella, H. Yang, D.W. Bullock, P.M. Thibado, P. Kratzer, and M. Scheffler,
    "Atomic structure of the GaAs(001)-(2x4) surface resolved using scanning tunneling microscopy and first-principles theory". Phys. Rev. Lett. 83, 2989-2992 (1999).
    Reprint download: pdf

  24. Q.K.K. Liu, N. Moll, M. Scheffler, and E. Pehlke,
    "Equilibrium shapes and energies of coherent strained InP islands". Phys. Rev. B 60, 17008-17015 (1999).
    Reprint download: pdf

  25. S. Mirbt, N. Moll, A. Kley, and J.D. Joannopoulos,
    "A general rule for surface reconstructions of III-V semiconductors". Surf. Sci. 422, L177-L182 (1999).
    Reprint download: pdf
  26. C.G. Morgan, P. Kratzer, and M. Scheffler,
    "Arsenic dimer dynamics during MBE growth: Theoretical evidence for a novel chemisorption state of As2 molecules on GaAs surfaces". Phys. Rev. Lett. 82, 4886-4889 (1999).
    Reprint download as: pdf
  27. J. Neugebauer and C.G. Van de Walle,
    "Theory of hydrogen in GaN". Book Chapter for ``Hydrogen in Semiconductors II\'\'. (Ed.) N. Nickel (Semiconductors and Semimetals), Academic Press 1999, 479-502.
  28. J. Neugebauer, T.K. Zywietz, M. Scheffler, and J.E. Northrup,
    "Surfaces and growth of group-III nitrides". In: Proc. 24th Int. Conf. on The Physics of Semiconductors, (Ed.) D. Gershoni. World Scientific, Singapore 1999, 235-242.
  29. J.E. Northrup and J. Neugebauer,
    "Indium induced changes in GaN(0001) surface morphology". Phys. Rev. B 60, R8473-R8476 (1999).
    Reprint download: pdf
  30. J.E. Northrup, L.T. Romano, and J. Neugebauer,
    "Energetics of clean and In-covered GaN(1011) surfaces: Implications for inverted pyramid defect formation and the origin of chemical ordering in InGaN alloys". Appl. Phys. Lett. 74, 2319-2322 (1999).
  31. F. Nouvertné, U. May, M. Bamming, A. Rampe, U. Korte, G. Güntherodt, R. Pentcheva, and M. Scheffler,
    "Atomic exchange processes and bimodal initial growth of Co/Cu(001)". Phys. Rev. B 60, 14382-14386 (1999).
    Reprint download: pdf
  32. E. Pehlke and P. Kratzer,
    "Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces". Phys. Rev. B 59, 2790-2800 (1999).
    Reprint download: pdf

  33. E. Penev, P. Kratzer, and M. Scheffler,
    "Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001)". J. Chem. Phys. 110, 3986-3994 (1999).
    Reprint download: pdf

  34. J. Platen, A. Kley, C. Setzer, K. Jacobi, P. Ruggerone, and M. Scheffler,
    "The importance of high-index surfaces for the morphology of GaAs quantum dots". J. Appl. Phys. 85, 3597-3601 (1999).
    Reprint download: pdf

  35. A. Schindlmayr,
    "Universality of the Hohenberg-Kohn functional". Am. J. Phys. 67, 933-934 (1999).
    Reprint download: pdf

  36. Sh.K. Shaikhutdinov, M. Ritter, X.-G. Wang, H. Over and W. Weiss,
    "Defect structures on epitaxial Fe3O4(111) films". Phys. Rev. B 60, 11062-11069 (1999).
    Reprint download: pdf

  37. A.R. Smith, R.M. Feenstra, D.W. Greve, M.-S. Shin, M. Skowronski, J. Neugebauer, J.E. Northrup,
    "GaN(0001) surface structures studied using scanning tunneling microscopy and first-principles total energy calculations". Surf. Sci. 423, 70-84 (1999).
    Reprint download: pdf
  38. C. Stampfl, H.J. Kreuzer, S.H. Payne, and M. Scheffler,
    "Challenges in predictive calculations of processes at surfaces: surface thermodynamics and catalytic reactions". Appl. Phys. A 69, 471-480 (1999).
    Reprint download: pdf

  39. C. Stampfl, H.J. Kreuzer, S.H. Payne, H. Pfnür, and M. Scheffler,
    "First-principles theory of surface thermodynamics and kinetics". Phys. Rev. Lett. 83, 2993-2996 (1999).
    Reprint download: pdf

  40. C. Stampfl, J. Neugebauer, and Chris G. Van de Walle,
    "Doping of AlxGa1-xN alloys". Materials Science & Engineering B 59, 253-257 (1999).
    Reprint download: pdf
  41. C. Stampfl and M. Scheffler,
    "Density functional theory study of the catalytic oxidation of CO over transition metal surfaces". Surf. Sci. 433-435, 119-126 (1999).
    Reprint download: pdf
  42. C.G. Van de Walle, N.M. Johnson, and J. Neugebauer,
    "Hydrogen and acceptor compensation in GaN". In: Properties, Processing and Applications of Gallium Nitride and Related Semiconductors (Eds.) J. Edgar, S. Strite, I. Akasaki, H. Amano, C. Wetzel. EMIS Datareview Series No. 23, INSPEC, IEE, 1999, 317-321.
  43. C.G. Van de Walle and J. Neugebauer,
    "New insights in doping of III-nitrides and their alloys". Inst. Phys. Conf. Ser. 166, 439 (1999).
  44. C.G. Van de Walle and J. Neugebauer,
    "Yellow luminescence in GaN". In: Properties, Processing and Applications of Gallium Nitride and Related Semiconductors (Eds.) J. Edgar, S. Strite, I. Akasaki, H. Amano, C. Wetzel. EMIS Datareview Series No. 23, INSPEC, IEE, 1999, 313-316.
  45. C.G. Van de Walle, J. Neugebauer, and C. Stampfl,
    "Native defects, impurities, and doping in GaN and related compounds: general remarks". In: Properties, Processing and Applications of Gallium Nitride and Related Semiconductors (Eds.) J. Edgar, S. Strite, I. Akasaki, H. Amano, C. Wetzel. EMIS Datareview Series No. 23, INSPEC, IEE, 1999, 275-280.
  46. C.G. Van de Walle, J. Neugebauer, and C. Stampfl,
    "Native point defects in GaN and related compounds". In: Properties, Processing and Applications of Gallium Nitride and Related Semiconductors (Eds.) J. Edgar, S. Strite, I. Akasaki, H. Amano, C. Wetzel. EMIS Datareview Series No. 23, INSPEC, IEE, 1999, 281-283.
  47. C.G. Van de Walle, J. Neugebauer, C. Stampfl, M.D. McCluskey, N.M. Johnson,
    "Defects and defect reactions in semiconductor nitrides". Acta Phys. Pol. A 96, 613-627 (1999).
  48. C.G. Van de Walle, C. Stampfl, J. Neugebauer, M.D. McCluskey, and N.M. Johnson,
    "Doping of AlGaN alloys". MRS Internet J. Nitride Semicond. Res. 4S1, U901-U912 (1999).
  49. M.A. Van Hove, K. Hermann, P.R. Watson, and J. Rumble,
    "Greatly improved surface structure database - SSD version 3". Surf. Rev. and Lett. 6, 805-811 (1999).

  50. L.G. Wang, P. Kratzer, M. Scheffler, and N. Moll,
    "Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy". Phys. Rev. Lett. 82, 4042-4045 (1999).
    Reprint download: pdf

  51. M. Witko and K. Hermann,
    "Erratum to: Different adsorbate binding mechanisms of hydrocarbons: Theoretical studies for Cu(111)-C2H2 and Cu(111)-C2H4". Appl. Catalysis A 172, 85-95 (1998) Appl. Catalysis A 183, 221-223 (1999).
    Reprint download: pdf
  52. M. Witko, K. Hermann, and R. Tokarz,
    "Adsorption and reactions at the (0 1 0) V2O5 surface: cluster model studies". Catal. Today 50, 553-565 (1999).
    Reprint download: pdf

  53. J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler,
    "First-principles calculation of the thermal properties of silver". Phys. Rev. B 59, 965-969 (1999).
    Reprint download: pdf

  54. J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler,
    "Temperature dependent surface relaxations of Ag(111)". Phys. Rev. B 59, 970-974 (1999).
    Reprint download as: pdf

  55. T.K. Zywietz, J. Neugebauer, and M. Scheffler,
    "The adsorption of oxygen at GaN surfaces". Appl. Phys. Lett. 74, 1695-1697 (1999).
    Reprint download: pdf

  56. M. Bockstedte
    Diffusion der Gallium-Leerstelle in Gallium-Arsenid. Universität Erlangen-Nürnberg 1999.

  57. A. Gross,
    Reactions at surfaces studied by ab initio dynamics calculations. TU Berlin 1999.
    Reprint download: pdf

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