The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max-Planck-Gesellschaft


Publications of the NOMAD Laboratory

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  1. M. Alouani, R.C. Albers, and M. Methfessel,
    "Calculated elastic constants and structural properties of Mo and MoSi2", Phys. Rev. B 43, 6500-6509 (1991).
    Reprint download: pdf
  2. J.L.A. Alves, J. Hebenstreit, and M. Scheffler,
    "Calculated atomic structures and electronic properties of GaP, InP, GaAs and InAs(110) surfaces", Phys Rev. B 44, 6188-6198 (1991).
    Reprint download: pdf
  3. A. Dohmeier,
    "Einfluss externer Störpotentiale auf die chemisorptive Bindung von Kohlenmonoxid mit der Kupfer(110)-Oberfläche im Clustermodell" (Diploma Thesis, FU Berlin 1991).
  4. M.W. Finnis,
    "The interaction of a point charge with an aluminium (111) surface", Surf. Sci. 241, 61-72 (1991).
  5. X. Gonze, R. Stumpf, and M. Scheffler,
    "Analysis of fully separable potentials", Phys. Rev. B 44, 8503-8513 (1991).
    Reprint download: pdf
  6. B. Gumhalter, K. Hermann, and K. Wandelt,
    "Lateral surface Stark effect in chemisorbed molecules: CO on metal surfaces", In: Proc. ICSOS-III. The Structure of Surfaces III, Eds. S.Y. Tong, M.A. van Hove, X. Xide, and K. Takayanagi, Springer-Verlag, Berlin 1991, 473-478.
  7. B. Gumhalter, K. Hermann, and K. Wandelt,
    "Lateral surface Stark effect as a promotor for dissociation of chemisorbed CO molecules", Electronic Structure of Solids, Ed. P. Ziesche, Nova Science Publishers, New York 1991, 201.
  8. J. Hebenstreit,
    "Calculated atomic structures and electronic properties of clean and alkali covered GaAs(110) surfaces", In: Festkörperprobleme, Advances in Solid State Physics 31, Ed. U.Rössler, Vieweg, Braunschweig 1991, 165-175.
  9. J. Hebenstreit, M. Heinemann, and M. Scheffler,
    "Atomic and electronic structures of GaAs(110) and their alkali-adsorption-induced changes", Phys. Rev. Lett. 67, 1031-1034 (1991).
    Reprint download: pdf
  10. K. Hermann, B. Gumhalter, and K. Wandelt,
    "Perturbation of the adsorbate electronic structure by local fields at surface defects", Surf. Sci. 251, 1128-1132 (1991).
  11. K. Kunc, R. Zeyher, A.I. Liechtenstein, M. Methfessel, and O.K. Andersen,
    "Ab-initio calculation of the charge and lattice modulation in BaBiO3", Solid State Communications 80, 325-329 (1991).
  12. W.R.L. Lambrecht, B. Segall, M. Methfessel, and M. van Schilfgaarde,
    "Calculated elastic constants and deformation potentials of cubic SiC", Phys. Rev. B 44, 3685-3694 (1991).
    Reprint download: pdf
  13. A.I. Liechtenstein, I.I. Mazin, C.O. Rodriguez, O. Jepsen, O.K. Andersen, and M. Methfessel,
    "Structural phase diagram and electron-phonon interaction in Ba1-xKxBIO3", Phys. Rev. B 44, 5388-5391 (1991).
    Reprint download: pdf
  14. M. Methfessel, D. Hennig, S. Weber, and M. Scheffler,
    "Ab-initio calculation of the effect of d-band occupation on the relaxation of transition metal surfaces", Proc. 75th WE-Heraeus-Seminar and 21st Annual Internat. Symposium on Electronic Structure of Solids, Eds. P. Ziesche and H. Eschrig, Akademie Verlag, Berlin 1991, 174-176.
  15. M. Methfessel and M. Scheffler,
    "Full-potential LMTO calculations for atomic relaxations at semiconductor-semiconductor interfaces", Physica B 172, 175-183 (1991).
  16. C. Meyer,
    "Clustermodelle zur Wechselwirkung des Methoxy-Radikals mit der Kupfer(111)-Oberfläche" (Diploma Thesis, FU Berlin 1991).
  17. H. Overhof, M. Scheffler, and C. M. Weinert,
    "Formation energies, electronic structure, and hyperfine fields of chalcogen point defects and defect pairs in silicon", Phys. Rev. B 43, 12494-12506 (1991).
    Reprint download: pdf
  18. A.T. Paxton, P. Gumbsch, and M. Methfessel,
    "A quantum-mechanical calculation of the theoretical strength of metals", Phil. Mag. Lett. 63, 267-274 (1991).
  19. P.R. Peduto, S. Frota-Pessôa, and M. Methfessel,
    "First-principles LMTO-ASA calculations in real space", Phys. Rev. B 44, 13283-13290 (1991).
    Reprint download: pdf
  20. M. Scheffler, Ch. Droste, A. Fleszar, F. Máca, G. Wachutka, and G. Barzel,
    "A self-consistent surface-Green-function (SSGF) method", Physica B 172, 143-153 (1991).
    Reprint download: pdf
  21. A. Schmalz, S. Aminpirooz, L. Becker, J. Haase, J. Neugebauer, M. Scheffler, D.R. Batchelor, D.L. Adams, and E. Bogh,
    "Unusual chemisorption geometry of Na on Al(111)", Phys. Rev. Lett. 67, 2163-2166 (1991).
    Reprint download: pdf