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

Publications of the NOMAD Laboratory

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1993

Articles

  1. T. Aisaka, A. Ishii, and K. Yamada:
    "Calculation of spin-polarized ARUPS spectra for ferromagnetic transition metal surface", In: Proc. of the ICPTM, Eds. P. M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 538-541.
  2. F. Bechstedt, and M. Scheffler,
    "Alkali adsorption on GaAs(110): atomic structure, electronic states and surface dipoles", Surf. Sci. Report 18, 145-198 (1993).
  3. J. Bormet,
    Eine Green-Funktionsmethode zur Berechnung atomarer und elektronischer Eigenschaften isolierter Adsorbatatome (Ph.D. Thesis, TU Berlin 1993).
  4. A. Bosin, V. Fiorentini, A. Lastri, and G.B. Bachelet,
    "Pseudohamiltonians and quantum Monte Carlo", In: Mat. Res. Soc. Symp. Proc., Eds. J. Broughton, P. Bristowe, J. Newsam. Material Research Society, Pittsburgh 1993, MRS Proc. 291, 21-26.
  5. J.J. Deisz and A.G. Eguiluz,
    "On the electron self-energy at a metal surface", J. Phys.: Condens. Matter 5, A95-A98 (1993).
  6. J.J. Deisz, A.G. Eguiluz, and W. Hanke,
    "Quasiparticle theory versus density-functional theory at a metal surface", Phys. Rev. Lett. 71, 2793-2796 (1993).
    Reprint download: pdf
  7. G. Doyen,
    "The scattering theoretical approach to the scanning tunneling microscope", In: Scanning Tunneling Microscopy III, Eds. R. Wiesendanger, H.-J. Güntherodt. Springer Series in Surface Sciences
  8. G. Doyen,
    "Tunnel current and generalized Ehrenfest theorem", J. Phys.: Condens. Matter 5, 3305-3312 (1993).
  9. G. Doyen, D. Drakova, J.V. Barth, R. Schuster, T. Gritsch, R.J. Behm, and G. Ertl,
    "Scanning-tunneling-microscope imaging of clean and alkali-metal-covered Cu(110) and Au(110) surfaces", Phys. Rev. B 48, 1738-1749 (1993).
    Reprint download: pdf
  10. G. Doyen, D. Drakova, and M. Scheffler,
    "Green-function theory of scanning tunneling microscopy: Tunnel current and current density for clean metal surfaces", Phys. Rev. B 47, 9778-9790 (1993).
    Reprint download: pdf
  11. M. Ehsasi, M. Berdau, T. Rebitzki, K.-P. Charl&eacute, K. Christmann, and J.H. Block,
    "A reactive phase diagram of CO oxidation on Pd(110): Steady and oscillatory states", J. Chem. Phys. 98, 9177-9184 (1993).
  12. V. Fiorentini, M. Methfessel, and M. Scheffler,
    "Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons", Phys. Rev. B 47, 13353-13362 (1993).
    Reprint download: pdf
  13. V. Fiorentini, M. Methfessel, and M. Scheffler,
    "Reconstruction mechanism of fcc transition metal (001) surfaces", Phys. Rev. Lett. 71, 1051-1054 (1993); Phys. Rev. Lett. 81, 2184 (1998).
    Reprint download: pdf, pdf
  14. K.Freihube,
    "Beschreibung der elektronischen Struktur von Molekülen und Oberflächenclustern im lokalen Spindichteformalismus" (Ph.D. Thesis, FU Berlin 1993).
  15. B. Freytag, U. Rössler, and O. Pankratov,
    "Subbands in inversion layers on NGS for Egap --> 0", Semicond. Sci. Technol. 8, S243-S245 (1993).
  16. D. Hennig, M. Methfessel, and M. Scheffler,
    "Ab-initio calculation of the initial- and final-state effects on core-level shifts at transition metal surfaces", In: Proc. of the ICPTM, Eds. P.M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 542-545.
    Reprint download: pdf
  17. D. Hennig, S. Wilke, R. Löber, and M. Methfessel,
    "The adsorption of hydrogen on Pd(100) and Rh(100) surfaces: a comparative theoretical study", Surf. Sci. 287/288, 89-93 (1993).
  18. K. Hermann,
    "Building and analysis of lattices, surfaces, and clusters (BALSAC); Software and Manual", Garching Instrumente and Internal Report, Berlin 1993, 1-227.
  19. K. Hermann, M. Witko, L.G.M. Pettersson, and P. Siegbahn,
    "Binding of radical species to surfaces: Cluster models for OH on Cu(111)", J. Chem. Phys. 99, 610-619 (1993).
  20. A. Ishii,
    "Theory of position sensitivity of positronium formation at surfaces and its application to determine adsorbate positions", Surf. Sci. 287/288, 811-814 (1993).
  21. A. Ishii and T. Aisaka,
    "Dynamical calculation of an ARUPS spectrum for a Si(100)(2 x 1) surface", Surf. Sci. 287/288, 299-302 (1993).
  22. T. Kraft, P.M. Marcus, M. Methfessel, and M. Scheffler,
    "Elastic constants of Cu and the instability of its bcc structure", Phys. Rev. B 48, 5886-5890 (1993).
    Reprint download: pdf
  23. T. Kraft, M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
    "Effect of substrate-imposed strain on the growth of metallic overlayers calculated for fcc and hcp iron", Phys. Rev. B 47, 9862-9869 (1993).
    Reprint download: pdf
  24. T. Kraft, M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
    "Elastic properties of strained fcc and hcp iron", In: Proc. of the ICPTM, Eds. P. M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 207-211.
  25. M. Methfessel, D. Hennig, and M. Scheffler,
    "Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals", Surf. Sci. 287/288, 785-788 (1993).
    Reprint download: pdf
  26. M. Methfessel and M. van Schilfgaarde,
    "Ab-initio molecular dynamics in the full-potential LMTO method: Derivation of a practical force theorem", In: Proc. of the ICPTM, Eds. P.M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 262-265.
  27. M. Methfessel and M. van Schilfgaarde,
    "Derivation of force theorems in density-functional theory: Application to the full-potential LMTO method", Phys. Rev. B 48, 4937-4940 (1993).
    Reprint download: pdf
  28. M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
    "Electronic structure and bonding in the metallocarbohedrene Ti8C12", Phys. Rev. Lett. 70, 29-32 (1993); 71, 209 (1993).
    Reprint download: pdf,
    Reprint download: pdf
  29. I. Nakai, H. Maeda, and A. Ishii,
    "Fluctuations of the exchange interaction in an amorphous ferromagnet Gd68Cu32", Int. J. Mod. Phys. B 7, 954-957 (1993).
  30. J. Neugebauer, and M. Scheffler,
    "Mechanisms of island formation of alkali-metal adsorbates on Al(111)", Phys. Rev. Lett. 71, 577-580 (1993).
    Reprint download: pdf
  31. J. Neugebauer, and M. Scheffler,
    "Theory of adsorption and desorption in high electric fields", Surf. Sci. 287/288, 572-576 (1993).
  32. S. Oppo, V. Fiorentini, and M. Scheffler,
    "Theory of adsorption and surfactant effect of Sb on Ag(111)", Phys. Rev. Lett. 71, 2437-2440 (1993).
    Reprint download: pdf
  33. S. Oppo,
    "Studio ab initio dell\'energetica della crescita epitassiale di Ag con uso di tensioattivi" (Diploma Thesis, Universitá degli Studi di Cagliari, Italy 1993).
  34. O. Pankratov and M. Scheffler,
    "Bound bipolaron at the surface: The negative-U behavior of GaAs(110) with adsorbed alkali metals", Phys. Rev. Lett. 71, 2797-2800 (1993).
    Reprint download: pdf
  35. O. Pankratov and M. Scheffler,
    "Clustering and correlations on GaAs-metal interface", In: Semiconductor Interfaces at the Sub-Nanometer Scale, Eds. H. W. M. Salemink, M. D. Pashley. NATO ASI Series E: Applied Sciences 243, Kluwer Academic Publishers, The Netherlands 1993, 121-126.
  36. O. Pankratov and M. Scheffler,
    "Electron correlations on a potassium-covered GaAs(110) surface: ab-initio calculations of the Hubbard correlation energy", Surf. Sci. 287/288, 584-587 (1993).
  37. O. Pankratov and M. Scheffler,
    "Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates", Phys. Rev. Lett. 70, 351-354 (1993).
    Reprint download: pdf
  38. E. Pehlke and M. Scheffler,
    "Evidence for site-sensitive screening of core holes at the Si and Ge(001) surface", Phys. Rev. Lett. 71, 2338-2341 (1993).
    Reprint download: pdf
  39. H.M. Polatoglou, M. Methfessel, and M. Scheffler,
    "Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh", Phys. Rev. B 48, 1877-1883 (1993).
    Reprint download: pdf
  40. A.A. Quong and A.G. Eguiluz,
    "First-principles evaluation of dynamical response and plasmon dispersion in metals", Phys. Rev. Lett. 70, 3955-3958 (1993).
    Reprint download: pdf
  41. M. Scheffler, J. Neugebauer, and R. Stumpf,
    "A step from surface fiction towards surface science", J. Phys.: Codens. Matter 5, A91-A94 (1993).
  42. U. Scherz and M. Scheffler,
    "Density-functional theory of sp-bonded defects in III/V semiconductors", In: Semiconductors and Semimetals, Vol. 38 (Imperfections in III/V Materials), Ed. E. Weber. Academic Press, Boston 1993, 1-58.
    Reprint download: pdf
  43. K.L. Sebastian and G. Doyen,
    "Dynamical image interaction in scanning tunneling microscopy", Phys. Rev. B 47, 7634-7636 (1993).
    Reprint download: pdf
  44. K.L. Sebastian and G. Doyen,
    "Electrochemical scanning tunneling microscopy: does the orientational polarization of the liquid play any role?", Surf. Sci. Lett. 290, L703-L710 (1993).
  45. K.L. Sebastian and G. Doyen,
    "Tunneling in presence of coupling to other modes: Application to scanning tunneling microscopy", J. Chem. Phys. 99, 6677-6687 (1993).
  46. K.L. Sebastian and K. Sumithra,
    "Adsorption of polymers on a random surface", Phys. Rev. E 47, R32-R35 (1993).
    Reprint download: pdf
  47. M. Sob Min Yan, D.E. Luzzi, V. Vitek, G.J. Ackland, M. Methfessel, and C.O. Rodriguez,
    "Interatomic forces and atomic structure of grain boundaries in copper-bismuth alloys", Phys. Rev. B 47, 5571-5582 (1993).
    Reprint download: pdf
  48. C. Stampfl, J. Burchhardt, M. Nielsen, D.L. Adams, M. Scheffler, H. Over, and W. Moritz,
    "The structure of Al(111)-K-(sqrt 3 x sqrt 3) R30o determined by LEED: stable and metastable adsorption sites", Surf. Sci. 287/288, 418-422 (1993).
  49. C. Stampfl, K. Kambe, J.D. Riley, and D.F. Lynch,
    "Angle-resolved photoemission theory for valence electrons : I. A calculation scheme by the multi-slice method", J. Phys.: Condens. Matter 5, 8211-8224 (1993).
  50. R. Stumpf and P.M. Marcus,
    "Relaxation of the clean and H-covered C(111) and the clean Si(111)-1 x 1 surfaces", Phys. Rev. B 47, 16016-16019 (1993).
    Reprint download: pdf
  51. R. Stumpf,
    "Gesamtenergierechnungen zu Adsorption, Diffusion und Wachstum auf Al-Oberflächen" (Ph.D. Thesis, TU Berlin 1993).
  52. J. Tersoff and E. Pehlke,
    "Equilibrium crystal shape of silicon near (001)", Phys. Rev. B 47, 4072-4075 (1993).
    Reprint download: pdf
  53. P.R. Watson, M.A. van Hove, and K. Hermann,
    "NIST surface structure database (SSD) with interactive analysis and visualization"; Software and Manual, Vers. 1.0. NIST Publishing, Gaithersburg 1993, 1-155.
  54. B. Wenzien, J. Bormet, J. Neugebauer, and M. Scheffler,
    "Electronic structure of (sqrt 3 x sqrt 3)-R30o-Na and -K on Al(111): comparison of "normal"and substitutional adsorption sites", Surf. Sci. 287/288, 559-563 (1993).
    Reprint download: pdf
  55. M. Witko, J. Haber, and R. Tokarz,
    "Adsorption of toluene on vanadium pentoxide surfaces. Quantum chemical study", J. Mol. Catal. 82, 457-466 (1993).
  56. M. Witko and K. Hermann,
    "Hydrogen adsorption and OH desorption at vanadium pentoxide surfaces: ab initio cluster model studies", J. Mol. Catal. 81, 279-292 (1993).
  57. M. Witko, K. Hermann, D. Ricken, W. Stenzel, H. Conrad, and A.M. Bradshaw,
    "The electronic structure of the surface methoxy species on Cu(111)", Chem. Phys. 177, 363-371 (1993).
  58. V.Yu. Aristov, M. Bertolo, K. Jacobi, F. Máca, and M. Scheffler,
    "Experimental and theoretical investigation of the electronic structure of silver deposited onto InSb(110) at 10 K," Phys. Rev. B 48, 5555-5566 (1993).
    Reprint download: pdf

  59. Ch. Ziegler, U. Scherz, and M. Scheffler,
    "Pressure dependence of deep levels of the As antisite, the Ga-vacancy-As-interstitial pair, and of the stable and metastable states of EL2", Phys. Rev. B 47, 16624-16627 (1993).
    Reprint download: pdf


 


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