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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 of the NOMAD Laboratory

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

  3. 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
  4. A.M. Chaka, M. Scheffler,
    "Quantum mechanics and the automobile: Tailoring the reactivity of sulfur for lubricant applications". ACS Preprints 44, 297-301 (1999).
  5. 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
  6. 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
  7. 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).
    Reprint download as: PDF and gzipped PostScript. pdf ,ps.gz
  8. 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
  9. 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 as: PDF and gzipped Postscript. pdf ,ps.gz
  10. 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
  11. 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 as: PDF and gzipped Postscript. pdf ,ps.gz
  12. 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
  13. A. Gross,
    Reactions at surfaces studied by ab initio dynamics calculations. TU Berlin 1999. <-- pub end -->!
  14. 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.
  15. 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.
  16. 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
  17. 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).
  18. K. Hermann and M. Witko,
    "Binding schemes of adsorbates at metal surfaces: theoretical cluster studies". J. Molecular Structure (Theochem) 458, 81-92 (1999).
  19. 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).
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  25. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  26. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  27. 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
  28. 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
  29. 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.
  30. 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.
  31. J.E. Northrup and J. Neugebauer,
    "Indium induced changes in GaN(0001) surface morphology". Phys. Rev. B 60, R8473-R8476 (1999).
    Reprint download: pdf
  32. 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).
  33. 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
  34. 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
  35. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  36. 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 as: PDF and gzipped Postscript. pdf ,ps.gz
  37. A. Schindlmayr,
    "Universality of the Hohenberg-Kohn functional". Am. J. Phys. 67, 933-934 (1999).
    abs ,src ,ps , European mirror: abs ,src ,ps

  38. 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

  39. 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
  40. 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
  41. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  42. 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
  43. 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
  44. 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.
  45. 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).
  46. 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.
  47. 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.
  48. 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.
  49. 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).
  50. 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).
  51. 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).
  52. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  53. 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
  54. 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
  55. 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 as: PDF and gzipped PostScript. pdf ,ps.gz
  56. 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
  57. T.K. Zywietz, J. Neugebauer, and M. Scheffler,
    "The adsorption of oxygen at GaN surfaces". Appl. Phys. Lett. 74, 1695-1697 (1999).
    Reprint download as: PDF and gzipped PostScript. pdf ,ps.gz


 


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